LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 Created orthogonal box = (0 0 0) to (6.44993 3.72387 176.351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.59991 7.44774 9.12158 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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.1230426 -9.1230426 321.09099 -24.949226 -24.949226 1013.1714 -9.1230426 0 100 -9.2685763 -9.2685763 -3.5674301 -2.8144334 -5.062775 -2.825082 -9.2685763 0 200 -9.2694121 -9.2694121 0.78621236 0.75433634 0.82214439 0.78215636 -9.2694121 0 300 -9.2696818 -9.2696818 -1.5153017 -2.0321319 -1.211281 -1.3024921 -9.2696818 0 400 -9.2697329 -9.2697329 -0.015968271 1.0103385 0.34213335 -1.4003767 -9.2697329 0 500 -9.2697504 -9.2697504 0.065999782 0.042528297 0.090738507 0.064732542 -9.2697504 0 600 -9.2879249 -9.2879249 -5.4562906 -10.693287 -8.377904 2.7023191 -9.2879249 0 700 -9.2957292 -9.2957292 9.2061546 13.056114 -7.4166556 21.979005 -9.2957292 0 800 -9.2991362 -9.2991362 -2.3574491 -2.8955941 0.78095495 -4.9577082 -9.2991362 0 900 -9.3005491 -9.3005491 -8.6536193 -12.981785 0.46326703 -13.44234 -9.3005491 0 1000 -9.3015162 -9.3015162 1.2231316 1.5198407 1.263859 0.88569501 -9.3015162 0 1100 -9.3019654 -9.3019654 0.1277923 0.15393101 0.061954585 0.16749129 -9.3019654 0 1200 -9.3026987 -9.3026987 -0.3576288 -1.666622 -0.062738549 0.65647419 -9.3026987 0 1300 -9.3028319 -9.3028319 0.34145891 0.59684311 0.18838012 0.23915351 -9.3028319 0 1400 -9.3031863 -9.3031863 -0.15178514 0.37417064 -0.4698613 -0.35966477 -9.3031863 0 1500 -9.3032529 -9.3032529 0.24313716 -1.303007 -2.0337106 4.066129 -9.3032529 0 1600 -9.3032788 -9.3032788 -0.11964615 -0.0054660307 -0.17758859 -0.17588384 -9.3032788 0 1700 -9.3032797 -9.3032797 0.12008082 0.27804654 0.10471638 -0.022520451 -9.3032797 0 1800 -9.3032863 -9.3032863 0.32371025 0.66085699 0.024289289 0.28598449 -9.3032863 0 1900 -9.3032911 -9.3032911 0.15112917 -0.10270512 0.33791551 0.21817713 -9.3032911 0 2000 -9.3032966 -9.3032966 0.31888525 0.84425071 0.40577238 -0.29336735 -9.3032966 0 2100 -9.303301 -9.303301 0.095643233 -0.022622433 0.038455777 0.27109636 -9.303301 0 2200 -9.3033019 -9.3033019 0.11033389 0.045863632 0.15062613 0.13451189 -9.3033019 0 2300 -9.303302 -9.303302 -0.026557771 0.021020736 -0.051752429 -0.048941619 -9.303302 0 2400 -9.303302 -9.303302 0.001135529 -0.056929051 0.032061221 0.028274417 -9.303302 0 2500 -9.303302 -9.303302 0.044852482 0.031366745 0.08793769 0.015253011 -9.303302 0 2600 -9.303302 -9.303302 -0.0060928148 0.019768664 -0.024495655 -0.013551453 -9.303302 0 2700 -9.3033021 -9.3033021 -0.0072122007 -0.0077298785 -0.0058211141 -0.0080856095 -9.3033021 0 2800 -9.3033021 -9.3033021 0.00033471665 -0.008018717 -0.0075623282 0.016585195 -9.3033021 0 2900 -9.3033021 -9.3033021 -0.0010766329 -0.00050792746 -0.0017015509 -0.0010204202 -9.3033021 0 3000 -9.3033021 -9.3033021 -2.002628e-05 -0.00011257858 5.4783021e-05 -2.2832824e-06 -9.3033021 0 3030 -9.3033021 -9.3033021 0.0001311598 0.00047248684 -0.00017051235 9.1504914e-05 -9.3033021 0 Loop time of 18.797 on 1 procs for 3030 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12304263509 -9.30330206255 -9.30330206255 Force two-norm initial, final = 2.82087 1.38368e-06 Force max component initial, final = 2.67855 1.25209e-06 Final line search alpha, max atom move = 1 1.25209e-06 Iterations, force evaluations = 3030 6045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.562 | 16.562 | 16.562 | 0.0 | 88.11 Neigh | 0.93012 | 0.93012 | 0.93012 | 0.0 | 4.95 Comm | 0.5307 | 0.5307 | 0.5307 | 0.0 | 2.82 Output | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7728 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 582 Dangerous builds = 357 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030 -9.1227352 -9.1227352 317.76734 66.720614 -113.16154 999.74295 -9.1227352 0 3100 -9.2644016 -9.2644016 3.5602539 -0.65406755 1.6453085 9.6895206 -9.2644016 0 3200 -9.2659576 -9.2659576 -2.2632524 2.2493637 -0.61451767 -8.4246032 -9.2659576 0 3300 -9.2701339 -9.2701339 0.22446674 29.829703 -0.01883734 -29.137466 -9.2701339 0 3400 -9.2945162 -9.2945162 1.3245981 2.3228562 1.0302133 0.62072474 -9.2945162 0 3500 -9.2997231 -9.2997231 -17.419174 -5.2953419 -42.000634 -4.9615471 -9.2997231 0 3600 -9.3032646 -9.3032646 13.554183 5.470226 24.891227 10.301096 -9.3032646 0 3700 -9.3043272 -9.3043272 -7.7550969 -15.265214 5.736431 -13.736508 -9.3043272 0 3800 -9.3051258 -9.3051258 0.14041259 0.14223686 0.38381471 -0.10481379 -9.3051258 0 3900 -9.30523 -9.30523 -3.3474783 -8.7948873 3.3034881 -4.5510357 -9.30523 0 4000 -9.3053447 -9.3053447 -0.4629137 -0.66343951 0.39763557 -1.1229372 -9.3053447 0 4100 -9.3054029 -9.3054029 1.4646846 3.1914146 1.3843449 -0.18170556 -9.3054029 0 4200 -9.3054334 -9.3054334 0.041937421 0.1892876 0.69772447 -0.76119981 -9.3054334 0 4300 -9.3054565 -9.3054565 1.1968172 -1.353974 0.13111138 4.8133142 -9.3054565 0 4400 -9.3054701 -9.3054701 -0.01994233 -0.0030642834 -0.018708437 -0.038054269 -9.3054701 0 4500 -9.3054703 -9.3054703 -0.00089050857 -0.03298482 -0.0077288249 0.038042119 -9.3054703 0 4600 -9.3054704 -9.3054704 0.0056366333 0.00455151 0.007903439 0.0044549511 -9.3054704 0 4700 -9.3054704 -9.3054704 0.0056194134 0.0037152821 -0.0066283469 0.019771305 -9.3054704 0 4800 -9.3054704 -9.3054704 0.00034956116 -0.0044924221 0.0040293995 0.0015117061 -9.3054704 0 4900 -9.3054704 -9.3054704 -0.00031139348 -0.0058160254 0.010419008 -0.0055371635 -9.3054704 0 5000 -9.3054704 -9.3054704 -1.1606996e-05 7.6754017e-05 -2.4700415e-05 -8.6874589e-05 -9.3054704 0 5057 -9.3054704 -9.3054704 4.3673717e-05 -0.00013200074 0.00025646964 6.5522464e-06 -9.3054704 0 Loop time of 9.63842 on 1 procs for 2027 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12273523039 -9.30547044904 -9.30547044904 Force two-norm initial, final = 2.80216 7.79651e-07 Force max component initial, final = 2.64343 6.79553e-07 Final line search alpha, max atom move = 1 6.79553e-07 Iterations, force evaluations = 2027 4040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.375 | 8.375 | 8.375 | 0.0 | 86.89 Neigh | 0.53959 | 0.53959 | 0.53959 | 0.0 | 5.60 Comm | 0.22586 | 0.22586 | 0.22586 | 0.0 | 2.34 Output | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4972 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 529 Dangerous builds = 307 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -9.3054704 -9.3054704 4.3673718e-05 -0.00013200074 0.00025646965 6.5522469e-06 -9.3054704 0 5100 -9.3054704 -9.3054704 6.6136556e-05 6.9933322e-05 6.0619104e-05 6.7857242e-05 -9.3054704 0 5200 -9.3054704 -9.3054704 3.2133548e-06 3.4871433e-06 1.9149796e-07 5.9614233e-06 -9.3054704 0 5296 -9.3054704 -9.3054704 4.5574841e-09 6.2399498e-09 2.5353996e-09 4.8971029e-09 -9.3054704 0 Loop time of 0.93819 on 1 procs for 239 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 = -9.30547044904 -9.30547044904 -9.30547044904 Force two-norm initial, final = 7.75991e-07 2.80115e-11 Force max component initial, final = 6.78048e-07 1.6497e-11 Final line search alpha, max atom move = 1 1.6497e-11 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8818 | 0.8818 | 0.8818 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 0.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.04 Other | | 0.04774 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5296 -9.3044062 -9.3044062 2.2962185 -9.1313596 10.686533 5.333482 -9.3044062 0 5300 -9.3044142 -9.3044142 -1.1949666 -2.9030515 -0.54979574 -0.13205242 -9.3044142 0 5400 -9.3044293 -9.3044293 -0.017547616 0.080924613 0.038534731 -0.17210219 -9.3044293 0 5500 -9.3044294 -9.3044294 -0.0040413747 -0.0037592346 -0.0039458221 -0.0044190672 -9.3044294 0 5600 -9.3044294 -9.3044294 -0.0006438432 -0.0011771532 -0.00096870512 0.00021432869 -9.3044294 0 5654 -9.3044294 -9.3044294 1.3882069e-07 -4.2736361e-06 -6.4383999e-07 5.3339382e-06 -9.3044294 0 Loop time of 1.92674 on 1 procs for 358 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30440617708 -9.30442936369 -9.30442936369 Force two-norm initial, final = 0.039882 1.28852e-07 Force max component initial, final = 0.0282528 3.04899e-08 Final line search alpha, max atom move = 0.5 1.52449e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8151 | 1.8151 | 1.8151 | 0.0 | 94.21 Neigh | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.06 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 0.68 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.03 Other | | 0.09669 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 5654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5654 -9.3017984 -9.3017984 4.9426054 -8.9467631 10.760236 13.014344 -9.3017984 0 5700 -9.3018962 -9.3018962 -0.050806471 -0.11922517 -0.065867465 0.032673216 -9.3018962 0 5800 -9.3018993 -9.3018993 -0.14410256 -0.022839942 -0.21142597 -0.19804178 -9.3018993 0 5900 -9.3018995 -9.3018995 -0.087264899 -0.045251518 -0.15455772 -0.061985454 -9.3018995 0 6000 -9.3018996 -9.3018996 -0.06066801 -0.068433413 -0.085562298 -0.02800832 -9.3018996 0 6100 -9.3018998 -9.3018998 0.027829092 0.031254985 0.030603689 0.0216286 -9.3018998 0 6200 -9.3018998 -9.3018998 -0.0021521081 -0.0066637156 -0.006589894 0.0067972853 -9.3018998 0 6300 -9.3018998 -9.3018998 -0.0027605407 -0.00035109685 -0.00066540052 -0.0072651247 -9.3018998 0 6400 -9.3018998 -9.3018998 -0.00011519536 0.00074893002 -0.00075192945 -0.00034258665 -9.3018998 0 6500 -9.3018998 -9.3018998 -1.1560643e-05 -4.2567141e-06 -1.717385e-05 -1.3251367e-05 -9.3018998 0 6591 -9.3018998 -9.3018998 9.9025941e-09 1.3409339e-08 3.6154521e-08 -1.9856078e-08 -9.3018998 0 Loop time of 5.50586 on 1 procs for 937 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30179844918 -9.30189982243 -9.30189982243 Force two-norm initial, final = 0.0511519 1.15992e-10 Force max component initial, final = 0.0344096 9.55883e-11 Final line search alpha, max atom move = 1 9.55883e-11 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1413 | 5.1413 | 5.1413 | 0.0 | 93.38 Neigh | 0.0042195 | 0.0042195 | 0.0042195 | 0.0 | 0.08 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 2.26 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.04 Other | | 0.2332 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6591 -9.2985293 -9.2985293 6.3534557 -7.5009178 9.891801 16.669484 -9.2985293 0 6600 -9.29864 -9.29864 0.85935364 0.47329763 1.3480518 0.75671147 -9.29864 0 6700 -9.2986835 -9.2986835 -0.27094816 0.055718456 -0.49033088 -0.37823207 -9.2986835 0 6800 -9.2986845 -9.2986845 -0.065363502 -0.081283831 -0.024376053 -0.090430622 -9.2986845 0 6900 -9.2986852 -9.2986852 -0.07438792 0.055045228 -0.17539401 -0.10281498 -9.2986852 0 7000 -9.2986861 -9.2986861 0.2485444 0.40804102 0.12652033 0.21107185 -9.2986861 0 7100 -9.2986863 -9.2986863 -0.026774079 -0.039523482 -0.0027070246 -0.038091731 -9.2986863 0 7200 -9.2986863 -9.2986863 -0.017995492 0.0040351607 -0.02634931 -0.031672327 -9.2986863 0 7300 -9.2986863 -9.2986863 0.0067959251 0.0036284068 0.011947358 0.0048120108 -9.2986863 0 7400 -9.2986863 -9.2986863 -0.00063927361 0.0022147022 0.0011167078 -0.0052492309 -9.2986863 0 7455 -9.2986863 -9.2986863 0.0009338877 0.0013834503 0.00073428542 0.00068392737 -9.2986863 0 Loop time of 4.66034 on 1 procs for 864 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29852926541 -9.29868634782 -9.29868634782 Force two-norm initial, final = 0.0558913 4.52589e-06 Force max component initial, final = 0.0440809 3.6599e-06 Final line search alpha, max atom move = 1 3.6599e-06 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3814 | 4.3814 | 4.3814 | 0.0 | 94.01 Neigh | 0.0049617 | 0.0049617 | 0.0049617 | 0.0 | 0.11 Comm | 0.081546 | 0.081546 | 0.081546 | 0.0 | 1.75 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.04 Other | | 0.1904 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7455 -9.2952751 -9.2952751 6.4606785 -5.972129 8.4268249 16.92734 -9.2952751 0 7500 -9.2954262 -9.2954262 0.71648228 -1.7778235 1.3528369 2.5744334 -9.2954262 0 7600 -9.2954331 -9.2954331 -0.0060209991 -0.011834743 -0.017414815 0.01118656 -9.2954331 0 7700 -9.2954332 -9.2954332 -0.0069846858 -0.0412111 0.011473798 0.0087832454 -9.2954332 0 7800 -9.2954332 -9.2954332 -0.015566823 -0.053419805 0.013235792 -0.0065164549 -9.2954332 0 7900 -9.2954333 -9.2954333 -0.0046957436 -0.0089389045 -0.0040193813 -0.0011289448 -9.2954333 0 7955 -9.2954333 -9.2954333 0.00019479212 0.00017715927 0.00026141392 0.00014580316 -9.2954333 0 Loop time of 2.45247 on 1 procs for 500 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29527505907 -9.29543328357 -9.29543328357 Force two-norm initial, final = 0.0534368 1.11231e-06 Force max component initial, final = 0.0447723 6.91522e-07 Final line search alpha, max atom move = 1 6.91522e-07 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2315 | 2.2315 | 2.2315 | 0.0 | 90.99 Neigh | 0.0058842 | 0.0058842 | 0.0058842 | 0.0 | 0.24 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 1.41 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.04 Other | | 0.1793 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7955 -9.2924361 -9.2924361 5.6906479 -4.5053707 6.6792445 14.89807 -9.2924361 0 8000 -9.2925516 -9.2925516 0.57574457 -0.33748698 1.3744596 0.69026114 -9.2925516 0 8100 -9.29256 -9.29256 0.35899677 0.21548833 0.68259295 0.17890902 -9.29256 0 8200 -9.2925621 -9.2925621 -0.0022151384 0.097070798 -0.23763213 0.13391592 -9.2925621 0 8300 -9.2925624 -9.2925624 -0.015506468 -0.098119516 0.11664897 -0.065048855 -9.2925624 0 8400 -9.2925626 -9.2925626 -0.024387653 -0.056585614 0.019245679 -0.035823023 -9.2925626 0 8500 -9.2925626 -9.2925626 -0.0045769039 0.014991605 0.012551065 -0.041273382 -9.2925626 0 8600 -9.2925626 -9.2925626 -0.004721531 -0.020480478 -0.011603479 0.017919364 -9.2925626 0 8700 -9.2925627 -9.2925627 0.00055290733 -0.0020984476 0.010704955 -0.0069477856 -9.2925627 0 8800 -9.2925627 -9.2925627 0.00017325365 0.00015053603 3.5755617e-05 0.00033346931 -9.2925627 0 8866 -9.2925627 -9.2925627 3.1925677e-07 -4.8019289e-07 6.6694712e-06 -5.231508e-06 -9.2925627 0 Loop time of 4.70113 on 1 procs for 911 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29243611141 -9.2925626539 -9.2925626539 Force two-norm initial, final = 0.0456892 4.66575e-08 Force max component initial, final = 0.0394136 1.76478e-08 Final line search alpha, max atom move = 1 1.76478e-08 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4023 | 4.4023 | 4.4023 | 0.0 | 93.64 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.05 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 1.56 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.04 Other | | 0.2212 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 8866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -9.2902539 -9.2902539 4.3815476 -3.1155742 4.8207596 11.439457 -9.2902539 0 8900 -9.2903221 -9.2903221 -0.052603804 -0.13720737 0.10928229 -0.12988633 -9.2903221 0 9000 -9.2903259 -9.2903259 -0.0055296725 -0.0090244679 -0.013685709 0.0061211596 -9.2903259 0 9100 -9.2903259 -9.2903259 0.00241915 0.031137163 0.055662504 -0.079542217 -9.2903259 0 9200 -9.2903259 -9.2903259 0.00045836852 4.3492372e-07 -2.2398571e-05 0.0013970692 -9.2903259 0 9221 -9.2903259 -9.2903259 7.0525104e-05 6.0124384e-05 5.5675737e-05 9.5775191e-05 -9.2903259 0 Loop time of 1.86894 on 1 procs for 355 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29025393042 -9.29032588972 -9.29032588972 Force two-norm initial, final = 0.0345458 9.33867e-07 Force max component initial, final = 0.0302706 2.5343e-07 Final line search alpha, max atom move = 1 2.5343e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.753 | 1.753 | 1.753 | 0.0 | 93.80 Neigh | 0.0025918 | 0.0025918 | 0.0025918 | 0.0 | 0.14 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 1.57 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.083 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9221 -9.2888186 -9.2888186 2.2095961 -2.8398089 2.3127495 7.1558476 -9.2888186 0 9300 -9.2888458 -9.2888458 -0.41472234 -0.83726753 -0.22847754 -0.17842195 -9.2888458 0 9400 -9.2888468 -9.2888468 -0.21340203 -0.29759515 -0.041503544 -0.30110741 -9.2888468 0 9500 -9.2888469 -9.2888469 0.015164058 0.01572701 0.049175633 -0.019410468 -9.2888469 0 9600 -9.2888469 -9.2888469 0.0050295891 0.019661721 0.038207475 -0.042780429 -9.2888469 0 9700 -9.2888469 -9.2888469 -1.1832618e-05 -4.8484575e-05 -5.2257089e-05 6.524381e-05 -9.2888469 0 9800 -9.2888469 -9.2888469 -3.8274383e-06 -4.4096313e-06 -4.6341788e-06 -2.4385048e-06 -9.2888469 0 9809 -9.2888469 -9.2888469 1.2836248e-09 -8.1945736e-07 -9.5583585e-07 1.7791441e-06 -9.2888469 0 Loop time of 3.20243 on 1 procs for 588 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28881857509 -9.28884687426 -9.28884687426 Force two-norm initial, final = 0.0216904 1.10699e-08 Force max component initial, final = 0.0189385 4.70846e-09 Final line search alpha, max atom move = 1 4.70846e-09 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0126 | 3.0126 | 3.0126 | 0.0 | 94.07 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.07 Comm | 0.04059 | 0.04059 | 0.04059 | 0.0 | 1.27 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.014081 | 0.014081 | 0.014081 | 0.0 | 0.44 Other | | 0.1327 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9809 -9.2882044 -9.2882044 1.1669598 -0.71911126 1.209396 3.0105946 -9.2882044 0 9900 -9.2882093 -9.2882093 -0.017444828 -0.044292866 0.035010995 -0.043052614 -9.2882093 0 10000 -9.2882094 -9.2882094 -0.0058975897 0.04066557 -0.047182171 -0.011176168 -9.2882094 0 10100 -9.2882094 -9.2882094 0.019999223 -0.00075890209 0.033185304 0.027571266 -9.2882094 0 10200 -9.2882094 -9.2882094 0.0069561262 0.01360307 -0.0045413016 0.01180661 -9.2882094 0 10300 -9.2882094 -9.2882094 0.00029588109 0.00014799043 -0.00016192813 0.00090158099 -9.2882094 0 10306 -9.2882094 -9.2882094 0.00039572131 0.0011405802 0.00045310677 -0.00040652306 -9.2882094 0 Loop time of 2.96952 on 1 procs for 497 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2882044349 -9.28820939107 -9.28820939107 Force two-norm initial, final = 0.00896757 3.43023e-06 Force max component initial, final = 0.00796842 3.01905e-06 Final line search alpha, max atom move = 1 3.01905e-06 Iterations, force evaluations = 497 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6669 | 2.6669 | 2.6669 | 0.0 | 89.81 Neigh | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.07 Comm | 0.035983 | 0.035983 | 0.035983 | 0.0 | 1.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.04 Other | | 0.2632 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10306 -9.288398 -9.288398 -0.48701544 0.41223764 -0.49406333 -1.3792206 -9.288398 0 10400 -9.2883991 -9.2883991 -0.057954956 -0.078020342 -0.060913586 -0.034930941 -9.2883991 0 10500 -9.2883991 -9.2883991 0.023607303 0.03359396 0.017716273 0.019511676 -9.2883991 0 10600 -9.2883991 -9.2883991 -0.0032303326 -0.0011671033 -0.0051827864 -0.0033411083 -9.2883991 0 10700 -9.2883991 -9.2883991 0.0042969767 0.01057646 -0.00052308648 0.0028375568 -9.2883991 0 10763 -9.2883991 -9.2883991 -6.2808498e-05 -4.532378e-05 7.380118e-07 -0.00014383972 -9.2883991 0 Loop time of 2.71863 on 1 procs for 457 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28839795212 -9.28839911972 -9.28839911972 Force two-norm initial, final = 0.00411993 5.6074e-07 Force max component initial, final = 0.00365067 3.80732e-07 Final line search alpha, max atom move = 1 3.80732e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.537 | 2.537 | 2.537 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 1.49 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.14 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -9.2894063 -9.2894063 -1.4682838 2.4723264 -1.4892571 -5.3879207 -9.2894063 0 10800 -9.2894229 -9.2894229 0.014038956 0.091693695 0.12577228 -0.1753491 -9.2894229 0 10900 -9.2894236 -9.2894236 0.044416156 0.022522005 0.076524002 0.034202461 -9.2894236 0 11000 -9.2894236 -9.2894236 0.003985826 -0.021727278 0.017652322 0.016032434 -9.2894236 0 11100 -9.2894236 -9.2894236 -0.019855909 -0.039008969 -0.015855475 -0.0047032842 -9.2894236 0 11200 -9.2894236 -9.2894236 0.0044453081 0.019105632 -0.0049938446 -0.00077586346 -9.2894236 0 11300 -9.2894236 -9.2894236 -0.0014801483 -0.001623172 -0.0017637135 -0.0010535595 -9.2894236 0 11310 -9.2894236 -9.2894236 0.0001835977 9.6178279e-05 0.0013604431 -0.00090582832 -9.2894236 0 Loop time of 3.07937 on 1 procs for 547 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28940630838 -9.28942362942 -9.28942362942 Force two-norm initial, final = 0.0165013 4.34867e-06 Force max component initial, final = 0.0142611 3.60071e-06 Final line search alpha, max atom move = 1 3.60071e-06 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6962 | 2.6962 | 2.6962 | 0.0 | 87.56 Neigh | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.06 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 1.17 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.04 Other | | 0.3438 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11310 -9.2912043 -9.2912043 -3.5733782 3.3638682 -4.6074712 -9.4765316 -9.2912043 0 11400 -9.2912663 -9.2912663 -0.49168082 -0.36754187 -0.48497564 -0.62252495 -9.2912663 0 11500 -9.2912673 -9.2912673 0.12565898 0.13057638 0.10469658 0.14170399 -9.2912673 0 11600 -9.2912674 -9.2912674 -0.1008693 -0.14213167 -0.027665671 -0.13281055 -9.2912674 0 11700 -9.2912675 -9.2912675 -0.026065103 -0.02556849 -0.047890193 -0.0047366271 -9.2912675 0 11800 -9.2912675 -9.2912675 -0.00019145967 -0.00029050263 -0.0002419507 -4.192568e-05 -9.2912675 0 11900 -9.2912675 -9.2912675 -2.0341701e-05 -0.00017231769 -4.4732765e-05 0.00015602535 -9.2912675 0 12000 -9.2912675 -9.2912675 -7.2806246e-08 1.4024086e-08 -8.4472472e-07 6.122819e-07 -9.2912675 0 12100 -9.2912675 -9.2912675 3.206537e-08 -2.2294565e-07 -1.4460575e-07 4.6374751e-07 -9.2912675 0 12186 -9.2912675 -9.2912675 -7.5683405e-09 -7.95225e-09 -4.8149465e-09 -9.9378251e-09 -9.2912675 0 Loop time of 4.70116 on 1 procs for 876 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29120429538 -9.29126749523 -9.29126749523 Force two-norm initial, final = 0.0298226 3.63175e-11 Force max component initial, final = 0.0250816 2.63025e-11 Final line search alpha, max atom move = 1 2.63025e-11 Iterations, force evaluations = 876 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3742 | 4.3742 | 4.3742 | 0.0 | 93.04 Neigh | 0.0053408 | 0.0053408 | 0.0053408 | 0.0 | 0.11 Comm | 0.088528 | 0.088528 | 0.088528 | 0.0 | 1.88 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.04 Other | | 0.2308 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12186 -9.2938026 -9.2938026 -3.6489634 5.223547 -4.9420088 -11.228428 -9.2938026 0 12200 -9.293876 -9.293876 -0.35996889 -0.25141489 -0.49010808 -0.33838371 -9.293876 0 12300 -9.2938904 -9.2938904 -0.014244478 -0.0077103443 0.013479549 -0.048502639 -9.2938904 0 12400 -9.2938904 -9.2938904 0.0050659644 0.0052926904 0.005700906 0.0042042967 -9.2938904 0 12500 -9.2938904 -9.2938904 0.00019965957 0.00016488558 0.00015465725 0.00027943589 -9.2938904 0 12546 -9.2938904 -9.2938904 -1.333622e-07 -8.8851129e-06 2.2669796e-05 -1.4184769e-05 -9.2938904 0 Loop time of 1.92716 on 1 procs for 360 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29380259056 -9.29389043778 -9.29389043778 Force two-norm initial, final = 0.0360606 1.4434e-07 Force max component initial, final = 0.029713 5.9984e-08 Final line search alpha, max atom move = 0.5 2.9992e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 92.97 Neigh | 0.0048909 | 0.0048909 | 0.0048909 | 0.0 | 0.25 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 1.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.1065 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12546 -9.2968466 -9.2968466 -5.6979384 4.9874757 -7.060854 -15.020437 -9.2968466 0 12600 -9.2969869 -9.2969869 -1.3863154 -2.1124681 -1.3440548 -0.70242346 -9.2969869 0 12700 -9.2969903 -9.2969903 -0.012944424 -0.0071165344 -0.024597069 -0.0071196698 -9.2969903 0 12800 -9.2969903 -9.2969903 0.0014007303 -0.00065348596 0.0053570104 -0.00050133346 -9.2969903 0 12900 -9.2969903 -9.2969903 6.1594574e-07 4.548875e-06 3.7156793e-07 -3.0726057e-06 -9.2969903 0 12985 -9.2969903 -9.2969903 -8.2799176e-05 5.8118592e-05 -0.00011196926 -0.00019454686 -9.2969903 0 Loop time of 2.61537 on 1 procs for 439 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29684657694 -9.296990298 -9.296990298 Force two-norm initial, final = 0.0467302 6.50399e-07 Force max component initial, final = 0.0397419 5.14761e-07 Final line search alpha, max atom move = 1 5.14761e-07 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 94.78 Neigh | 0.0056846 | 0.0056846 | 0.0056846 | 0.0 | 0.22 Comm | 0.019069 | 0.019069 | 0.019069 | 0.0 | 0.73 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.03 Other | | 0.1106 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 12985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12985 -9.3001085 -9.3001085 -5.9244303 6.3100956 -8.4832186 -15.600168 -9.3001085 0 13000 -9.3002342 -9.3002342 0.61392337 0.60968612 0.75343649 0.47864751 -9.3002342 0 13100 -9.3002554 -9.3002554 -0.12170457 0.16841408 -0.22128394 -0.31224386 -9.3002554 0 13200 -9.300258 -9.300258 -0.053562634 -0.064080663 0.18259285 -0.27920009 -9.300258 0 13300 -9.3002592 -9.3002592 0.2079363 0.14066617 0.15837755 0.32476518 -9.3002592 0 13400 -9.300261 -9.300261 0.049124443 0.018154612 -0.034087918 0.16330664 -9.300261 0 13500 -9.300261 -9.300261 0.0031240181 0.0053431471 0.003049532 0.00097937536 -9.300261 0 13600 -9.300261 -9.300261 -0.00083297597 -0.0023865368 0.0014240814 -0.0015364726 -9.300261 0 13700 -9.300261 -9.300261 0.0003036429 0.0015778157 0.00041194854 -0.0010788356 -9.300261 0 13717 -9.300261 -9.300261 -3.2378242e-06 -2.7484942e-05 4.8800954e-05 -3.1029484e-05 -9.300261 0 Loop time of 3.98772 on 1 procs for 732 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30010847829 -9.30026101834 -9.30026101834 Force two-norm initial, final = 0.0507286 4.21498e-07 Force max component initial, final = 0.041266 1.29077e-07 Final line search alpha, max atom move = 0.5 6.45385e-08 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.651 | 3.651 | 3.651 | 0.0 | 91.56 Neigh | 0.017702 | 0.017702 | 0.017702 | 0.0 | 0.44 Comm | 0.072076 | 0.072076 | 0.072076 | 0.0 | 1.81 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.01 Modify | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.04 Other | | 0.2449 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 13717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13717 -9.3029651 -9.3029651 -5.1114226 7.7645931 -9.606737 -13.492124 -9.3029651 0 13800 -9.3030815 -9.3030815 -0.16128867 -0.13527384 -0.22894931 -0.11964285 -9.3030815 0 13900 -9.3030824 -9.3030824 0.0077737375 0.0038746228 0.012957909 0.0064886807 -9.3030824 0 14000 -9.3030824 -9.3030824 -0.0017744356 -0.00067136271 -0.00340597 -0.0012459739 -9.3030824 0 14100 -9.3030824 -9.3030824 -0.0010242141 -0.0016386417 -0.0003671194 -0.0010668813 -9.3030824 0 14143 -9.3030824 -9.3030824 -2.3720107e-06 3.2346509e-05 -1.1878872e-06 -3.8274654e-05 -9.3030824 0 Loop time of 2.37553 on 1 procs for 426 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30296510264 -9.30308240668 -9.30308240668 Force two-norm initial, final = 0.0490659 4.33207e-07 Force max component initial, final = 0.035682 1.01229e-07 Final line search alpha, max atom move = 0.5 5.06144e-08 Iterations, force evaluations = 426 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1142 | 2.1142 | 2.1142 | 0.0 | 89.00 Neigh | 0.0063341 | 0.0063341 | 0.0063341 | 0.0 | 0.27 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 5.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.03 Other | | 0.12 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 14143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14143 -9.3046448 -9.3046448 -3.2423224 8.341794 -10.2119 -7.8568617 -9.3046448 0 14200 -9.304688 -9.304688 -0.0042656485 0.083867783 0.060569373 -0.1572341 -9.304688 0 14300 -9.3046886 -9.3046886 0.050735559 0.057831497 0.035885978 0.058489202 -9.3046886 0 14400 -9.3046887 -9.3046887 -0.00051284423 -0.022739451 0.0089069615 0.012293957 -9.3046887 0 14500 -9.3046887 -9.3046887 0.0054693764 0.0051812346 0.0044521384 0.0067747561 -9.3046887 0 14600 -9.3046887 -9.3046887 -0.0094896384 -0.0051088245 -0.003648695 -0.019711396 -9.3046887 0 14671 -9.3046887 -9.3046887 3.95856e-05 3.2059624e-05 1.6974904e-05 6.9722272e-05 -9.3046887 0 Loop time of 2.60829 on 1 procs for 528 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3046448302 -9.30468866816 -9.30468866816 Force two-norm initial, final = 0.040869 2.79054e-07 Force max component initial, final = 0.027002 1.84362e-07 Final line search alpha, max atom move = 1 1.84362e-07 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4195 | 2.4195 | 2.4195 | 0.0 | 92.76 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.03 Comm | 0.044138 | 0.044138 | 0.044138 | 0.0 | 1.69 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.04 Other | | 0.1426 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14671 -9.3042264 -9.3042264 0.85689741 10.316594 -10.030181 2.2842786 -9.3042264 0 14700 -9.3042365 -9.3042365 -0.050126749 -0.03338421 -0.11169666 -0.0052993839 -9.3042365 0 14800 -9.3042366 -9.3042366 -0.022430414 -0.026471119 -0.020408494 -0.02041163 -9.3042366 0 14900 -9.3042366 -9.3042366 -0.00086428083 -0.0011858785 -0.00081815666 -0.0005888073 -9.3042366 0 15000 -9.3042366 -9.3042366 -0.0001146207 -4.0675152e-05 -0.00030338538 1.984353e-07 -9.3042366 0 15027 -9.3042366 -9.3042366 -6.8988658e-05 -6.9600232e-05 -6.9253367e-05 -6.8112375e-05 -9.3042366 0 Loop time of 1.62041 on 1 procs for 356 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30422635816 -9.30423660972 -9.30423660972 Force two-norm initial, final = 0.0385439 3.62231e-07 Force max component initial, final = 0.0272757 1.83971e-07 Final line search alpha, max atom move = 1 1.83971e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 1.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.05687 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15027 -9.3010353 -9.3010353 5.9121146 10.73772 -8.9097483 15.908373 -9.3010353 0 15100 -9.3011845 -9.3011845 -0.0071986501 0.047819915 -0.10761225 0.038196386 -9.3011845 0 15200 -9.3011856 -9.3011856 0.02014069 0.10108522 0.0124521 -0.053115248 -9.3011856 0 15300 -9.3011857 -9.3011857 0.013985789 0.018091651 0.013431081 0.010434636 -9.3011857 0 15400 -9.3011857 -9.3011857 0.00014528034 0.016593667 -0.034996705 0.018838879 -9.3011857 0 15500 -9.3011857 -9.3011857 -0.0020665204 -8.0314895e-05 -0.0044089471 -0.0017102991 -9.3011857 0 15600 -9.3011857 -9.3011857 -0.00010798585 8.79302e-05 0.00029595376 -0.0007078415 -9.3011857 0 15689 -9.3011857 -9.3011857 -0.00021905562 -0.00016961934 -0.00030625824 -0.00018128928 -9.3011857 0 Loop time of 3.1794 on 1 procs for 662 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30103534433 -9.30118572252 -9.30118572252 Force two-norm initial, final = 0.0567903 1.20991e-06 Force max component initial, final = 0.0420609 8.10093e-07 Final line search alpha, max atom move = 1 8.10093e-07 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9231 | 2.9231 | 2.9231 | 0.0 | 91.94 Neigh | 0.0044327 | 0.0044327 | 0.0044327 | 0.0 | 0.14 Comm | 0.062256 | 0.062256 | 0.062256 | 0.0 | 1.96 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.04 Other | | 0.188 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15689 -9.2952087 -9.2952087 11.081312 10.000243 -7.1203843 30.364078 -9.2952087 0 15700 -9.2955963 -9.2955963 5.7493958 9.1034181 -4.272174 12.416943 -9.2955963 0 15800 -9.2956981 -9.2956981 -0.048945814 -0.054253584 -0.050896493 -0.041687366 -9.2956981 0 15900 -9.2956984 -9.2956984 -0.02653999 0.051192622 0.0086065064 -0.1394191 -9.2956984 0 16000 -9.2956984 -9.2956984 -0.026017001 -0.0071977766 -0.014327976 -0.05652525 -9.2956984 0 16100 -9.2956985 -9.2956985 -0.0032513226 -0.0043914916 -0.002786251 -0.0025762253 -9.2956985 0 16200 -9.2956985 -9.2956985 -0.0036317935 -0.0025639538 -0.021291624 0.012960197 -9.2956985 0 16300 -9.2956985 -9.2956985 0.00068113436 0.00013504405 0.00069880393 0.0012095551 -9.2956985 0 16324 -9.2956985 -9.2956985 0.00043490336 0.00034720701 0.0018301487 -0.00087264561 -9.2956985 0 Loop time of 2.56376 on 1 procs for 635 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 = -9.29520867466 -9.29569846252 -9.29569846252 Force two-norm initial, final = 0.0885644 5.46675e-06 Force max component initial, final = 0.0802982 4.8425e-06 Final line search alpha, max atom move = 1 4.8425e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3685 | 2.3685 | 2.3685 | 0.0 | 92.39 Neigh | 0.0089614 | 0.0089614 | 0.0089614 | 0.0 | 0.35 Comm | 0.057573 | 0.057573 | 0.057573 | 0.0 | 2.25 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.04 Other | | 0.1275 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16324 -9.2876037 -9.2876037 15.710368 9.1927572 -5.0560358 42.994382 -9.2876037 0 16400 -9.2884937 -9.2884937 -0.32309654 -0.26384468 -0.38091769 -0.32452725 -9.2884937 0 16500 -9.2885037 -9.2885037 0.11795958 0.24011164 0.11036262 0.0034044821 -9.2885037 0 16600 -9.2885044 -9.2885044 0.20491026 0.17960661 0.23655087 0.19857331 -9.2885044 0 16700 -9.2885052 -9.2885052 -0.023032373 0.071108577 -0.1502574 0.010051709 -9.2885052 0 16800 -9.2885054 -9.2885054 -0.0044195905 -0.0028930476 -0.0077732944 -0.0025924295 -9.2885054 0 16900 -9.2885054 -9.2885054 0.00052335444 0.0079761275 -0.017443233 0.011037169 -9.2885054 0 17000 -9.2885054 -9.2885054 0.00050849519 0.00098060877 -0.00058260204 0.0011274789 -9.2885054 0 17100 -9.2885054 -9.2885054 1.0027475e-05 1.1590455e-05 3.0213443e-06 1.5470627e-05 -9.2885054 0 17200 -9.2885054 -9.2885054 4.8103271e-06 -3.0061642e-06 6.2725785e-06 1.1164567e-05 -9.2885054 0 17300 -9.2885054 -9.2885054 2.821023e-09 -3.7844682e-09 7.97972e-09 4.267817e-09 -9.2885054 0 17325 -9.2885054 -9.2885054 -2.8718998e-09 -2.3945911e-10 -4.3578449e-09 -4.0183955e-09 -9.2885054 0 Loop time of 4.88128 on 1 procs for 1001 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2876037028 -9.28850535904 -9.28850535904 Force two-norm initial, final = 0.119824 1.79925e-11 Force max component initial, final = 0.11374 1.15357e-11 Final line search alpha, max atom move = 1 1.15357e-11 Iterations, force evaluations = 1001 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5084 | 4.5084 | 4.5084 | 0.0 | 92.36 Neigh | 0.032857 | 0.032857 | 0.032857 | 0.0 | 0.67 Comm | 0.067695 | 0.067695 | 0.067695 | 0.0 | 1.39 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.04 Other | | 0.27 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 17325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17325 -9.2793862 -9.2793862 17.155854 5.694076 -3.2499192 49.023404 -9.2793862 0 17400 -9.2804961 -9.2804961 0.065694256 0.23433683 -0.57657907 0.539325 -9.2804961 0 17500 -9.2805193 -9.2805193 -0.093243841 0.13049127 -0.20345455 -0.20676825 -9.2805193 0 17600 -9.2805222 -9.2805222 0.1626539 0.14449038 0.29306161 0.050409722 -9.2805222 0 17700 -9.2805231 -9.2805231 -0.020931365 0.010049625 -0.026252843 -0.046590878 -9.2805231 0 17800 -9.2805233 -9.2805233 -0.006895685 -0.0025881251 -0.024532291 0.0064333606 -9.2805233 0 17900 -9.2805233 -9.2805233 6.9642304e-05 -0.00057657837 0.00062810161 0.00015740367 -9.2805233 0 18000 -9.2805233 -9.2805233 -1.0789489e-07 1.6113528e-05 -3.8618775e-07 -1.6051025e-05 -9.2805233 0 18031 -9.2805233 -9.2805233 -2.1811677e-09 2.623032e-09 -4.4965135e-09 -4.6700216e-09 -9.2805233 0 Loop time of 3.19434 on 1 procs for 706 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27938617784 -9.28052330428 -9.28052330428 Force two-norm initial, final = 0.134099 2.55801e-09 Force max component initial, final = 0.129758 6.02982e-10 Final line search alpha, max atom move = 0.5 3.01491e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9294 | 2.9294 | 2.9294 | 0.0 | 91.71 Neigh | 0.030703 | 0.030703 | 0.030703 | 0.0 | 0.96 Comm | 0.046609 | 0.046609 | 0.046609 | 0.0 | 1.46 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.05 Other | | 0.1858 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 18031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18031 -9.2713463 -9.2713463 18.75074 3.9978966 -0.60922565 52.86355 -9.2713463 0 18100 -9.2725547 -9.2725547 0.81668519 1.7492125 -0.17494337 0.87578647 -9.2725547 0 18200 -9.2725856 -9.2725856 -0.22394718 -0.99973425 -0.099005636 0.42689834 -9.2725856 0 18300 -9.272587 -9.272587 0.12802674 0.11589682 0.08268746 0.18549594 -9.272587 0 18400 -9.2725874 -9.2725874 -0.10701773 -0.09867859 -0.25185885 0.02948426 -9.2725874 0 18500 -9.2725874 -9.2725874 0.012041519 -0.0058685246 0.013446232 0.028546849 -9.2725874 0 18600 -9.2725874 -9.2725874 -1.5110746e-05 2.8783888e-05 1.0957796e-06 -7.5211905e-05 -9.2725874 0 18700 -9.2725874 -9.2725874 2.5932506e-08 -1.6000279e-07 -3.5545708e-07 5.9325738e-07 -9.2725874 0 18722 -9.2725874 -9.2725874 -3.3099159e-07 2.240361e-06 -2.9422703e-07 -2.9391088e-06 -9.2725874 0 Loop time of 3.30727 on 1 procs for 691 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27134628175 -9.27258740848 -9.27258740848 Force two-norm initial, final = 0.143596 9.84776e-09 Force max component initial, final = 0.140005 7.78353e-09 Final line search alpha, max atom move = 1 7.78353e-09 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.081 | 3.081 | 3.081 | 0.0 | 93.16 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 0.39 Comm | 0.059605 | 0.059605 | 0.059605 | 0.0 | 1.80 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.04 Other | | 0.1522 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 18722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18722 -9.2640445 -9.2640445 14.683747 -1.3604338 -2.0286291 47.440303 -9.2640445 0 18800 -9.2651017 -9.2651017 -0.16907345 0.60642604 -1.0144635 -0.099182877 -9.2651017 0 18900 -9.2651172 -9.2651172 0.19565581 0.25287442 0.14321692 0.1908761 -9.2651172 0 19000 -9.2651174 -9.2651174 -0.053325361 -0.044317036 -0.059627734 -0.056031312 -9.2651174 0 19100 -9.2651175 -9.2651175 0.034679333 0.03618059 0.041447747 0.026409661 -9.2651175 0 19200 -9.2651176 -9.2651176 0.011706394 -0.00078233483 0.015048016 0.020853501 -9.2651176 0 19300 -9.2651176 -9.2651176 0.009419123 0.0089251339 0.0073198207 0.012012414 -9.2651176 0 19400 -9.2651176 -9.2651176 0.0013216837 0.0066129463 0.0025988447 -0.0052467398 -9.2651176 0 19500 -9.2651176 -9.2651176 -0.013528934 -0.013234702 -0.039062361 0.011710261 -9.2651176 0 19600 -9.2651176 -9.2651176 -0.0058176998 -0.011768748 -0.0056778979 -6.4534413e-06 -9.2651176 0 19700 -9.2651176 -9.2651176 -0.00023565517 -0.0002978747 -0.00045621096 4.7120156e-05 -9.2651176 0 19800 -9.2651176 -9.2651176 4.6072989e-05 -0.00020140057 0.00059106769 -0.00025144815 -9.2651176 0 19802 -9.2651176 -9.2651176 -2.1622642e-07 3.0742116e-06 -6.1929601e-06 2.4700693e-06 -9.2651176 0 Loop time of 6.20126 on 1 procs for 1080 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26404447813 -9.26511759937 -9.26511759937 Force two-norm initial, final = 0.128949 2.09394e-07 Force max component initial, final = 0.125727 5.37215e-08 Final line search alpha, max atom move = 0.5 2.68608e-08 Iterations, force evaluations = 1080 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4408 | 5.4408 | 5.4408 | 0.0 | 87.74 Neigh | 0.069663 | 0.069663 | 0.069663 | 0.0 | 1.12 Comm | 0.21174 | 0.21174 | 0.21174 | 0.0 | 3.41 Output | 0.027275 | 0.027275 | 0.027275 | 0.0 | 0.44 Modify | 0.011725 | 0.011725 | 0.011725 | 0.0 | 0.19 Other | | 0.44 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 19802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19802 -9.2575829 -9.2575829 13.713927 -1.5469319 -1.220052 43.908766 -9.2575829 0 19900 -9.2584762 -9.2584762 0.43705092 -1.0640232 2.2020266 0.17314938 -9.2584762 0 20000 -9.2584788 -9.2584788 0.0040026253 0.030742235 0.020712249 -0.039446608 -9.2584788 0 20100 -9.2584789 -9.2584789 0.0093850881 -0.0079199417 0.048247684 -0.012172478 -9.2584789 0 20200 -9.2584789 -9.2584789 -0.00090079763 -0.0013335075 -0.00026420417 -0.0011046813 -9.2584789 0 20300 -9.2584789 -9.2584789 -0.00047555489 -8.0419874e-05 -0.00078417463 -0.00056207018 -9.2584789 0 20342 -9.2584789 -9.2584789 -6.5831252e-05 0.00025396089 -0.00063166483 0.00018021018 -9.2584789 0 Loop time of 2.85768 on 1 procs for 540 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25758294545 -9.25847888673 -9.25847888673 Force two-norm initial, final = 0.119311 1.87872e-06 Force max component initial, final = 0.116441 1.67593e-06 Final line search alpha, max atom move = 1 1.67593e-06 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5849 | 2.5849 | 2.5849 | 0.0 | 90.45 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 0.53 Comm | 0.047398 | 0.047398 | 0.047398 | 0.0 | 1.66 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.010062 | 0.010062 | 0.010062 | 0.0 | 0.35 Other | | 0.1998 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 20342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20342 -9.2519242 -9.2519242 13.228207 -1.091821 -0.30355174 41.079992 -9.2519242 0 20400 -9.2526529 -9.2526529 2.2941935 -2.2869083 4.5121086 4.6573803 -9.2526529 0 20500 -9.2526748 -9.2526748 0.14577612 0.11388887 0.29797201 0.02546749 -9.2526748 0 20600 -9.2526755 -9.2526755 0.04604293 0.29888734 -0.058177457 -0.10258109 -9.2526755 0 20700 -9.2526761 -9.2526761 -0.0025708757 0.0029596591 0.0055923015 -0.016264588 -9.2526761 0 20800 -9.2526763 -9.2526763 -0.0041383076 -0.0030229088 -0.0019320703 -0.0074599437 -9.2526763 0 20900 -9.2526763 -9.2526763 -0.00019974024 -0.00027638256 -0.00060788162 0.00028504347 -9.2526763 0 20922 -9.2526763 -9.2526763 3.191384e-06 0.00017156897 -0.00012630164 -3.5693174e-05 -9.2526763 0 Loop time of 2.67805 on 1 procs for 580 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25192419423 -9.25267627378 -9.25267627378 Force two-norm initial, final = 0.1114 1.00109e-06 Force max component initial, final = 0.108999 4.55517e-07 Final line search alpha, max atom move = 1 4.55517e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4249 | 2.4249 | 2.4249 | 0.0 | 90.55 Neigh | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.56 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 4.08 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.04 Other | | 0.1274 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 20922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20922 -9.2471361 -9.2471361 11.346724 -1.5677334 -0.12089443 35.728799 -9.2471361 0 21000 -9.247693 -9.247693 0.10656736 0.55003615 -0.046263157 -0.18407092 -9.247693 0 21100 -9.2476987 -9.2476987 -0.43090397 -0.65696033 -0.18485936 -0.45089224 -9.2476987 0 21200 -9.2477005 -9.2477005 -0.27730649 -0.0041832694 -0.53563371 -0.2921025 -9.2477005 0 21300 -9.2477077 -9.2477077 0.011305554 -0.064989865 -0.065743384 0.16464991 -9.2477077 0 21400 -9.247708 -9.247708 -0.0008761078 -0.0069462906 0.0049630856 -0.0006451184 -9.247708 0 21500 -9.247708 -9.247708 0.011067425 0.0055458507 0.021595704 0.006060719 -9.247708 0 21600 -9.247708 -9.247708 -0.0007762074 -6.6232759e-05 -0.0015541106 -0.00070827886 -9.247708 0 21700 -9.247708 -9.247708 0.00011814002 3.8357844e-05 -4.4015718e-05 0.00036007794 -9.247708 0 21800 -9.247708 -9.247708 -1.7075953e-05 -1.408148e-05 -1.4041922e-05 -2.3104457e-05 -9.247708 0 21900 -9.247708 -9.247708 2.6744504e-07 3.119227e-07 3.9283789e-07 9.7574522e-08 -9.247708 0 22000 -9.247708 -9.247708 5.4399439e-11 1.3200858e-10 1.1300551e-10 -8.1815769e-11 -9.247708 0 22003 -9.247708 -9.247708 -1.4229586e-10 -4.7179834e-10 -1.8796201e-11 6.3706948e-11 -9.247708 0 Loop time of 5.12859 on 1 procs for 1081 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24713613981 -9.24770799972 -9.24770799972 Force two-norm initial, final = 0.0969394 1.41259e-12 Force max component initial, final = 0.0948529 1.25322e-12 Final line search alpha, max atom move = 1 1.25322e-12 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7469 | 4.7469 | 4.7469 | 0.0 | 92.56 Neigh | 0.035734 | 0.035734 | 0.035734 | 0.0 | 0.70 Comm | 0.08069 | 0.08069 | 0.08069 | 0.0 | 1.57 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.01 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.04 Other | | 0.263 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 22003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22003 -9.2431368 -9.2431368 9.4951637 -1.7382196 -0.025427596 30.249138 -9.2431368 0 22100 -9.2435466 -9.2435466 -0.18973385 0.27722204 -0.5208519 -0.32557168 -9.2435466 0 22200 -9.2435504 -9.2435504 -0.015251937 -0.070228767 -0.015125889 0.039598847 -9.2435504 0 22300 -9.2435505 -9.2435505 0.027022791 0.0053264507 0.021807307 0.053934615 -9.2435505 0 22400 -9.2435505 -9.2435505 0.010675105 0.0084600176 0.014200619 0.0093646777 -9.2435505 0 22500 -9.2435505 -9.2435505 -0.0019156889 0.00061718205 0.0012828885 -0.0076471372 -9.2435505 0 22600 -9.2435505 -9.2435505 -0.00070546008 -0.0013038469 -0.0006086731 -0.00020386025 -9.2435505 0 22700 -9.2435505 -9.2435505 2.2440846e-06 3.1143506e-07 2.3762642e-06 4.0445546e-06 -9.2435505 0 22707 -9.2435505 -9.2435505 -5.192482e-08 -1.4062713e-06 -4.234602e-06 5.4850988e-06 -9.2435505 0 Loop time of 3.15327 on 1 procs for 704 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2431368342 -9.24355054143 -9.24355054143 Force two-norm initial, final = 0.082125 1.89674e-08 Force max component initial, final = 0.0803449 1.4569e-08 Final line search alpha, max atom move = 1 1.4569e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9707 | 2.9707 | 2.9707 | 0.0 | 94.21 Neigh | 0.005244 | 0.005244 | 0.005244 | 0.0 | 0.17 Comm | 0.040271 | 0.040271 | 0.040271 | 0.0 | 1.28 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.04 Other | | 0.1356 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 22707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22707 -9.2398796 -9.2398796 7.7253844 -1.6893591 0.018240084 24.847272 -9.2398796 0 22800 -9.2401528 -9.2401528 -0.18049183 -0.31875697 -0.65817938 0.43546086 -9.2401528 0 22900 -9.2401617 -9.2401617 0.17044212 0.32994142 -0.058947639 0.24033257 -9.2401617 0 23000 -9.240162 -9.240162 0.0083139976 -0.049776365 0.082787026 -0.0080686681 -9.240162 0 23100 -9.2401621 -9.2401621 -0.0070460685 -0.010482618 -0.0049893169 -0.0056662704 -9.2401621 0 23200 -9.2401621 -9.2401621 -0.00017924138 -0.0001462158 3.9395773e-05 -0.0004309041 -9.2401621 0 23253 -9.2401621 -9.2401621 0.00037207074 -0.00047555327 0.00078315213 0.00080861337 -9.2401621 0 Loop time of 2.53611 on 1 procs for 546 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23987963582 -9.24016211716 -9.24016211716 Force two-norm initial, final = 0.0675027 3.35481e-06 Force max component initial, final = 0.0660252 2.14869e-06 Final line search alpha, max atom move = 1 2.14869e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3939 | 2.3939 | 2.3939 | 0.0 | 94.39 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.72 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 0.73 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.017161 | 0.017161 | 0.017161 | 0.0 | 0.68 Other | | 0.08797 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23253 -9.2373188 -9.2373188 6.0544341 -1.489719 0.032583479 19.620438 -9.2373188 0 23300 -9.2374891 -9.2374891 0.89631413 0.49769458 -0.15469119 2.345939 -9.2374891 0 23400 -9.2374965 -9.2374965 0.08116341 0.17318189 0.010920138 0.059388199 -9.2374965 0 23500 -9.2374968 -9.2374968 0.045271516 0.0093006387 -0.022381354 0.14889526 -9.2374968 0 23600 -9.2374971 -9.2374971 0.0050754848 0.016276286 -0.00083062698 -0.0002192042 -9.2374971 0 23700 -9.2374973 -9.2374973 0.00071539695 -0.0015449721 -0.00018146068 0.0038726236 -9.2374973 0 23800 -9.2374974 -9.2374974 -0.0003204321 0.00039885967 -0.0014708453 0.00011068928 -9.2374974 0 23892 -9.2374974 -9.2374974 4.5185002e-06 3.5477006e-05 1.2870172e-05 -3.4791678e-05 -9.2374974 0 Loop time of 3.26964 on 1 procs for 639 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23731878032 -9.23749735034 -9.23749735034 Force two-norm initial, final = 0.0533333 1.43016e-07 Force max component initial, final = 0.0521549 9.43343e-08 Final line search alpha, max atom move = 1 9.43343e-08 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1207 | 3.1207 | 3.1207 | 0.0 | 95.44 Neigh | 0.0048733 | 0.0048733 | 0.0048733 | 0.0 | 0.15 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 1.10 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.04 Other | | 0.1067 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23892 -9.2354146 -9.2354146 4.4792651 -1.1893243 0.028226868 14.598893 -9.2354146 0 23900 -9.2354794 -9.2354794 -0.58482315 -1.144184 -1.3569736 0.74668813 -9.2354794 0 24000 -9.2355134 -9.2355134 -0.1707038 -0.17148875 -0.054016569 -0.28660607 -9.2355134 0 24100 -9.2355144 -9.2355144 -0.072378156 -0.15737129 -0.025986968 -0.033776215 -9.2355144 0 24200 -9.2355147 -9.2355147 -0.039877543 -0.025141046 -0.062866273 -0.031625309 -9.2355147 0 24300 -9.235515 -9.235515 0.047029153 0.036343865 0.0038373861 0.10090621 -9.235515 0 24400 -9.235515 -9.235515 -0.002378546 -0.0050310428 -0.023839648 0.021735052 -9.235515 0 24500 -9.235515 -9.235515 0.00094563816 0.0097904725 -0.014107794 0.0071542361 -9.235515 0 24600 -9.235515 -9.235515 -1.7346804e-05 0.00040712159 -0.00033705364 -0.00012210836 -9.235515 0 24700 -9.235515 -9.235515 3.9745593e-05 2.294558e-05 8.9568083e-05 6.7231169e-06 -9.235515 0 24763 -9.235515 -9.235515 -1.5104629e-05 -4.4891319e-05 -3.4565584e-05 3.4143018e-05 -9.235515 0 Loop time of 4.7575 on 1 procs for 871 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23541461814 -9.23551500165 -9.23551500165 Force two-norm initial, final = 0.0397011 1.767e-07 Force max component initial, final = 0.0388179 1.19393e-07 Final line search alpha, max atom move = 1 1.19393e-07 Iterations, force evaluations = 871 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4378 | 4.4378 | 4.4378 | 0.0 | 93.28 Neigh | 0.017217 | 0.017217 | 0.017217 | 0.0 | 0.36 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 2.49 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.04 Other | | 0.1819 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 24763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24763 -9.234136 -9.234136 2.9899878 -0.82848151 0.015158079 9.7832869 -9.234136 0 24800 -9.2341799 -9.2341799 -0.18753506 -0.28034462 -0.34147367 0.0592131 -9.2341799 0 24900 -9.2341818 -9.2341818 0.025571325 0.024328809 0.031095152 0.021290014 -9.2341818 0 25000 -9.2341818 -9.2341818 0.00700831 0.0048833639 0.029919036 -0.01377747 -9.2341818 0 25100 -9.2341818 -9.2341818 -0.0073031656 0.0062244966 -0.015129912 -0.013004082 -9.2341818 0 25200 -9.2341818 -9.2341818 -0.0013207087 -0.00019890483 -0.0021782114 -0.0015850098 -9.2341818 0 25266 -9.2341818 -9.2341818 -0.00055326639 -0.00021381283 -0.00071631822 -0.00072966812 -9.2341818 0 Loop time of 2.79377 on 1 procs for 503 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23413602528 -9.2341818439 -9.2341818439 Force two-norm initial, final = 0.0266127 3.497e-06 Force max component initial, final = 0.0260191 1.9406e-06 Final line search alpha, max atom move = 1 1.9406e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6196 | 2.6196 | 2.6196 | 0.0 | 93.77 Neigh | 0.0041785 | 0.0041785 | 0.0041785 | 0.0 | 0.15 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 0.67 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.03 Other | | 0.1503 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25266 -9.2334615 -9.2334615 1.5708341 -0.43624918 -0.0034222206 5.1521736 -9.2334615 0 25300 -9.2334738 -9.2334738 0.55801433 0.0013152484 0.68196749 0.99076026 -9.2334738 0 25400 -9.2334742 -9.2334742 0.042084626 0.06288751 -0.010521415 0.073887784 -9.2334742 0 25500 -9.2334744 -9.2334744 0.033059385 -0.0062654145 0.051614579 0.053828991 -9.2334744 0 25600 -9.2334744 -9.2334744 0.010669402 0.016201097 0.0025368695 0.013270238 -9.2334744 0 25700 -9.2334745 -9.2334745 0.00034530142 0.0013207198 0.0043414706 -0.0046262861 -9.2334745 0 25800 -9.2334745 -9.2334745 0.00095460703 0.00023177174 0.00035753535 0.002274514 -9.2334745 0 25900 -9.2334745 -9.2334745 -0.00017038704 -0.00014609508 -0.00021220793 -0.0001528581 -9.2334745 0 25948 -9.2334745 -9.2334745 1.9377179e-05 -3.7671098e-06 -3.3427285e-05 9.5325931e-05 -9.2334745 0 Loop time of 3.27882 on 1 procs for 682 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.233461539 -9.23347448743 -9.23347448743 Force two-norm initial, final = 0.0140155 2.75701e-07 Force max component initial, final = 0.0137045 2.53563e-07 Final line search alpha, max atom move = 1 2.53563e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0346 | 3.0346 | 3.0346 | 0.0 | 92.55 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.06 Comm | 0.043365 | 0.043365 | 0.043365 | 0.0 | 1.32 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.04 Other | | 0.1975 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25948 -9.2333799 -9.2333799 0.20708728 -0.035482737 -0.022751245 0.67949583 -9.2333799 0 26000 -9.2333802 -9.2333802 0.038942328 -0.015385008 0.031627334 0.10058466 -9.2333802 0 26100 -9.2333802 -9.2333802 0.0015825896 0.002289124 -0.00068498058 0.0031436255 -9.2333802 0 26200 -9.2333802 -9.2333802 0.00051623554 0.00062250099 -0.00026564245 0.0011918481 -9.2333802 0 26300 -9.2333802 -9.2333802 3.2792354e-05 2.5522501e-05 -3.8155183e-05 0.00011100974 -9.2333802 0 26309 -9.2333802 -9.2333802 1.9896848e-05 2.0410262e-05 1.8765835e-05 2.0514448e-05 -9.2333802 0 Loop time of 1.70657 on 1 procs for 361 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23337993979 -9.23338016847 -9.23338016847 Force two-norm initial, final = 0.00184549 2.70375e-07 Force max component initial, final = 0.00180757 5.45718e-08 Final line search alpha, max atom move = 0.5 2.72859e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 0.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.03 Other | | 0.03864 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26309 -9.2338902 -9.2338902 -1.1190278 0.35361315 -0.042950328 -3.6677463 -9.2338902 0 26400 -9.233897 -9.233897 0.01489846 0.0049590522 0.0057554941 0.033980835 -9.233897 0 26500 -9.233897 -9.233897 -0.015956605 -0.019847123 0.009213168 -0.037235861 -9.233897 0 26600 -9.233897 -9.233897 9.1123464e-05 0.0002844627 -8.8175144e-05 7.708284e-05 -9.233897 0 26663 -9.233897 -9.233897 -2.7994018e-08 1.089156e-06 4.1136825e-07 -1.5845063e-06 -9.233897 0 Loop time of 1.75116 on 1 procs for 354 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23389024205 -9.23389703733 -9.23389703733 Force two-norm initial, final = 0.00998824 7.28133e-08 Force max component initial, final = 0.00975691 1.54748e-08 Final line search alpha, max atom move = 1 1.54748e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 92.54 Neigh | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Comm | 0.061006 | 0.061006 | 0.061006 | 0.0 | 3.48 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.06794 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26663 -9.2350019 -9.2350019 -2.4224162 0.71336475 -0.061797197 -7.9188161 -9.2350019 0 26700 -9.2350322 -9.2350322 -0.027804823 0.072263061 -0.074226538 -0.081450991 -9.2350322 0 26800 -9.2350342 -9.2350342 -0.075490646 -0.11205399 -0.099485258 -0.014932686 -9.2350342 0 26900 -9.2350342 -9.2350342 -0.0016583002 -0.019386582 0.015292352 -0.00088067119 -9.2350342 0 27000 -9.2350342 -9.2350342 -0.00030904319 -0.001161435 -3.5021766e-05 0.00026932724 -9.2350342 0 27028 -9.2350342 -9.2350342 3.543913e-07 -6.9349263e-06 3.4576591e-06 4.540441e-06 -9.2350342 0 Loop time of 1.86514 on 1 procs for 365 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23500189841 -9.23503418427 -9.23503418427 Force two-norm initial, final = 0.021552 8.26395e-08 Force max component initial, final = 0.0210643 1.84446e-08 Final line search alpha, max atom move = 0.5 9.2223e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7324 | 1.7324 | 1.7324 | 0.0 | 92.88 Neigh | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.08 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.69 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.04 Other | | 0.1175 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27028 -9.2367345 -9.2367345 -3.7171066 1.0259896 -0.077142725 -12.100167 -9.2367345 0 27100 -9.2368094 -9.2368094 0.58512982 0.55480299 0.29834586 0.90224062 -9.2368094 0 27200 -9.2368111 -9.2368111 0.035578346 0.02061235 0.072148271 0.013974417 -9.2368111 0 27300 -9.2368114 -9.2368114 -0.043554045 -0.044439662 -0.082681364 -0.0035411093 -9.2368114 0 27400 -9.2368114 -9.2368114 0.083601208 0.09547993 0.051347926 0.10397577 -9.2368114 0 27500 -9.2368114 -9.2368114 0.0012096553 -0.0034052025 -0.011482031 0.018516199 -9.2368114 0 27600 -9.2368114 -9.2368114 -0.0025099799 -0.0034543262 -0.002781156 -0.0012944575 -9.2368114 0 27700 -9.2368114 -9.2368114 -0.00030419944 -0.0001927302 8.0333673e-05 -0.00080020179 -9.2368114 0 27800 -9.2368114 -9.2368114 0.00025991387 0.00017300593 0.00030185282 0.00030488287 -9.2368114 0 27900 -9.2368114 -9.2368114 3.8076853e-07 5.0257723e-07 1.1196475e-07 5.277636e-07 -9.2368114 0 28000 -9.2368114 -9.2368114 3.3898897e-08 6.5030201e-09 7.1006881e-08 2.4186791e-08 -9.2368114 0 28084 -9.2368114 -9.2368114 -3.9376285e-11 -2.6542716e-10 8.0113428e-11 6.7184873e-11 -9.2368114 0 Loop time of 5.4632 on 1 procs for 1056 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23673453796 -9.23681143359 -9.23681143359 Force two-norm initial, final = 0.0329167 1.11572e-12 Force max component initial, final = 0.0321827 7.05804e-13 Final line search alpha, max atom move = 0.5 3.52902e-13 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1263 | 5.1263 | 5.1263 | 0.0 | 93.83 Neigh | 0.0043178 | 0.0043178 | 0.0043178 | 0.0 | 0.08 Comm | 0.057866 | 0.057866 | 0.057866 | 0.0 | 1.06 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Modify | 0.016039 | 0.016039 | 0.016039 | 0.0 | 0.29 Other | | 0.2582 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 28084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28084 -9.2391175 -9.2391175 -5.0151053 1.2719209 -0.085879311 -16.231358 -9.2391175 0 28100 -9.2392384 -9.2392384 -0.24385542 0.091973675 -0.40447972 -0.41906022 -9.2392384 0 28200 -9.2392557 -9.2392557 -0.18608857 -0.071597412 -0.21025082 -0.27641749 -9.2392557 0 28300 -9.2392566 -9.2392566 -0.098451451 -0.091955182 -0.08115154 -0.12224763 -9.2392566 0 28400 -9.2392576 -9.2392576 -0.056335464 0.0048465645 -0.11052334 -0.063329613 -9.2392576 0 28500 -9.2392587 -9.2392587 -0.11401168 -0.27403834 -0.052964776 -0.015031935 -9.2392587 0 28600 -9.2392587 -9.2392587 -0.00050952513 -0.0027637066 -0.0015950478 0.002830179 -9.2392587 0 28700 -9.2392587 -9.2392587 0.00040172745 0.0014461731 -0.00034578715 0.00010479645 -9.2392587 0 28800 -9.2392587 -9.2392587 1.0582145e-07 0.00011230386 3.2167422e-05 -0.00014415382 -9.2392587 0 28843 -9.2392587 -9.2392587 -4.141458e-07 8.5130711e-07 4.4338204e-07 -2.5371265e-06 -9.2392587 0 Loop time of 3.29631 on 1 procs for 759 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 = -9.23911749408 -9.23925873542 -9.23925873542 Force two-norm initial, final = 0.0441318 9.92927e-09 Force max component initial, final = 0.0431619 6.7466e-09 Final line search alpha, max atom move = 0.5 3.3733e-09 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0215 | 3.0215 | 3.0215 | 0.0 | 91.66 Neigh | 0.002748 | 0.002748 | 0.002748 | 0.0 | 0.08 Comm | 0.031227 | 0.031227 | 0.031227 | 0.0 | 0.95 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.05 Other | | 0.2389 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28843 -9.2421886 -9.2421886 -6.3250001 1.4279821 -0.082866091 -20.320116 -9.2421886 0 28900 -9.2424102 -9.2424102 0.29386105 0.95498827 1.6275317 -1.7009368 -9.2424102 0 29000 -9.2424143 -9.2424143 -0.068400615 -0.019308077 -0.099469916 -0.086423852 -9.2424143 0 29100 -9.2424145 -9.2424145 -0.069246204 -0.14327123 0.029732018 -0.0941994 -9.2424145 0 29200 -9.2424146 -9.2424146 -0.043951814 -0.013280414 0.055733042 -0.17430807 -9.2424146 0 29300 -9.2424147 -9.2424147 -0.027995001 -0.022628677 -0.029422443 -0.031933884 -9.2424147 0 29400 -9.2424147 -9.2424147 -0.0034254093 0.0035172789 -0.0018946096 -0.011898897 -9.2424147 0 29500 -9.2424147 -9.2424147 0.004351053 0.013611575 0.0071445283 -0.0077029442 -9.2424147 0 29600 -9.2424147 -9.2424147 -8.4736264e-05 -2.7178653e-05 1.566447e-05 -0.00024269461 -9.2424147 0 29700 -9.2424147 -9.2424147 -0.00023694462 6.5660902e-05 -5.6204048e-05 -0.00072029072 -9.2424147 0 29707 -9.2424147 -9.2424147 -5.6187395e-06 2.8043218e-05 1.1982737e-05 -5.6882174e-05 -9.2424147 0 Loop time of 5.09527 on 1 procs for 864 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24218858414 -9.24241472497 -9.24241472497 Force two-norm initial, final = 0.0552156 1.73692e-07 Force max component initial, final = 0.0540201 1.51218e-07 Final line search alpha, max atom move = 1 1.51218e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7679 | 4.7679 | 4.7679 | 0.0 | 93.57 Neigh | 0.004384 | 0.004384 | 0.004384 | 0.0 | 0.09 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 0.71 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.03 Other | | 0.2848 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29707 -9.2459937 -9.2459937 -6.4060605 3.1529234 0.092012851 -22.463118 -9.2459937 0 29800 -9.2463059 -9.2463059 0.11062496 -1.2578862 1.3429249 0.2468362 -9.2463059 0 29900 -9.2463186 -9.2463186 0.19101158 -0.22876543 0.56079318 0.24100698 -9.2463186 0 30000 -9.2463212 -9.2463212 -0.060664088 -0.0042055476 -0.22682567 0.049038951 -9.2463212 0 30100 -9.2463236 -9.2463236 -0.015442071 0.079072244 0.0030584154 -0.12845687 -9.2463236 0 30200 -9.2463236 -9.2463236 0.001242143 -0.009769215 0.03419135 -0.020695706 -9.2463236 0 30300 -9.2463236 -9.2463236 3.1467281e-06 -0.0014885524 0.00067889033 0.00081910228 -9.2463236 0 30360 -9.2463236 -9.2463236 4.5245115e-05 6.2864493e-05 6.5220582e-05 7.6502694e-06 -9.2463236 0 Loop time of 3.49131 on 1 procs for 653 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24599367537 -9.24632361004 -9.24632361004 Force two-norm initial, final = 0.0616166 2.64832e-07 Force max component initial, final = 0.059697 1.73265e-07 Final line search alpha, max atom move = 1 1.73265e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2375 | 3.2375 | 3.2375 | 0.0 | 92.73 Neigh | 0.0051885 | 0.0051885 | 0.0051885 | 0.0 | 0.15 Comm | 0.031727 | 0.031727 | 0.031727 | 0.0 | 0.91 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.04 Other | | 0.2151 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 30360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30360 -9.2506398 -9.2506398 -7.7881465 3.0135212 0.14136305 -26.519324 -9.2506398 0 30400 -9.2510389 -9.2510389 0.43400427 0.36568096 0.53448834 0.40184352 -9.2510389 0 30500 -9.2510679 -9.2510679 0.067309575 -0.023748368 0.027980013 0.19769708 -9.2510679 0 30600 -9.2510686 -9.2510686 0.065285546 -0.16560156 0.11738759 0.24407061 -9.2510686 0 30700 -9.2510689 -9.2510689 0.022029887 -0.012431048 0.051011407 0.027509301 -9.2510689 0 30800 -9.2510692 -9.2510692 -0.00071550905 -0.0025379505 -0.0066985424 0.0070899658 -9.2510692 0 30900 -9.2510692 -9.2510692 0.0041525034 -0.000592343 0.0024176038 0.010632249 -9.2510692 0 31000 -9.2510692 -9.2510692 -0.00088464369 -0.0030542627 0.0052465829 -0.0048462512 -9.2510692 0 31100 -9.2510692 -9.2510692 -0.0021914885 -0.0049804988 -0.0015271223 -6.6844321e-05 -9.2510692 0 31152 -9.2510692 -9.2510692 -0.00027798751 -0.00049484337 -9.7997774e-05 -0.0002411214 -9.2510692 0 Loop time of 3.4861 on 1 procs for 792 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25063977119 -9.251069213 -9.251069213 Force two-norm initial, final = 0.0724756 1.56048e-06 Force max component initial, final = 0.070448 1.31387e-06 Final line search alpha, max atom move = 1 1.31387e-06 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1958 | 3.1958 | 3.1958 | 0.0 | 91.67 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 0.39 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 3.03 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.04 Other | | 0.1692 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 31152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31152 -9.2560594 -9.2560594 -10.308489 0.95842323 0.099165505 -31.983057 -9.2560594 0 31200 -9.2566366 -9.2566366 -0.29213537 0.72641776 -0.90272122 -0.70010265 -9.2566366 0 31300 -9.2566604 -9.2566604 -0.05639506 -0.12992426 0.078193021 -0.11745394 -9.2566604 0 31400 -9.2566605 -9.2566605 0.010052523 -0.0054050389 0.030061808 0.0055008005 -9.2566605 0 31500 -9.2566605 -9.2566605 0.00019490081 -0.00059658775 0.00038671665 0.00079457351 -9.2566605 0 31600 -9.2566605 -9.2566605 0.0022382262 0.0012893027 0.0016588439 0.0037665321 -9.2566605 0 31700 -9.2566605 -9.2566605 5.5126463e-06 1.629879e-06 1.8534243e-06 1.3054636e-05 -9.2566605 0 31800 -9.2566605 -9.2566605 -9.8597063e-07 -3.113896e-06 -4.8896813e-06 5.0456654e-06 -9.2566605 0 31900 -9.2566605 -9.2566605 -1.0992015e-07 -1.2516713e-07 -2.6041894e-07 5.5825628e-08 -9.2566605 0 32000 -9.2566605 -9.2566605 -2.1308615e-07 6.8470757e-08 -5.6316299e-07 -1.4456622e-07 -9.2566605 0 32100 -9.2566605 -9.2566605 1.216195e-10 1.4934794e-10 2.7616566e-10 -6.0655102e-11 -9.2566605 0 32153 -9.2566605 -9.2566605 -2.8684542e-11 -1.7929693e-11 -6.8682113e-12 -6.1255721e-11 -9.2566605 0 Loop time of 5.13038 on 1 procs for 1001 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25605935121 -9.25666052253 -9.25666052253 Force two-norm initial, final = 0.086729 3.04803e-13 Force max component initial, final = 0.0849261 1.62657e-13 Final line search alpha, max atom move = 1 1.62657e-13 Iterations, force evaluations = 1001 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8895 | 4.8895 | 4.8895 | 0.0 | 95.31 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 0.24 Comm | 0.053514 | 0.053514 | 0.053514 | 0.0 | 1.04 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.03 Other | | 0.1729 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32153 -9.2623471 -9.2623471 -12.816785 -1.3980051 0.15004361 -37.202393 -9.2623471 0 32200 -9.2631038 -9.2631038 -0.74329574 -0.12025136 -0.75554957 -1.3540863 -9.2631038 0 32300 -9.26313 -9.26313 -0.70982445 -0.86798337 -0.41407418 -0.84741579 -9.26313 0 32400 -9.263134 -9.263134 0.052816581 0.38968543 0.01374408 -0.24497976 -9.263134 0 32500 -9.2631372 -9.2631372 -0.16760061 0.019321879 -0.18227447 -0.33984923 -9.2631372 0 32600 -9.2631409 -9.2631409 -0.013012087 -0.016174614 -0.089381091 0.066519444 -9.2631409 0 32700 -9.263141 -9.263141 -0.0038698923 -0.0027980182 -0.011903711 0.0030920517 -9.263141 0 32800 -9.263141 -9.263141 -0.0021972046 -0.0025130766 -0.003517909 -0.00056062831 -9.263141 0 32900 -9.263141 -9.263141 -0.00013200652 -0.00058193197 -0.00066467465 0.00085058706 -9.263141 0 33000 -9.263141 -9.263141 -9.5674578e-07 -1.9967231e-06 -1.5590134e-06 6.8549916e-07 -9.263141 0 33100 -9.263141 -9.263141 -5.3145709e-08 -8.4057258e-08 -5.9954679e-08 -1.5425191e-08 -9.263141 0 33116 -9.263141 -9.263141 2.5079288e-07 1.3285635e-07 2.389849e-07 3.8053738e-07 -9.263141 0 Loop time of 4.81948 on 1 procs for 963 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2623471002 -9.26314097389 -9.26314097389 Force two-norm initial, final = 0.100761 1.32357e-09 Force max component initial, final = 0.0987325 1.00992e-09 Final line search alpha, max atom move = 1 1.00992e-09 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.418 | 4.418 | 4.418 | 0.0 | 91.67 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 0.67 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 2.25 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.01 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.04 Other | | 0.2584 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 24 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 : 33116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33116 -9.269614 -9.269614 -12.816209 -0.92386501 0.86295643 -38.387718 -9.269614 0 33200 -9.2705 -9.2705 -0.70428936 -0.15639796 -0.70794692 -1.2485232 -9.2705 0 33300 -9.2705081 -9.2705081 -0.3909952 -0.071056652 -0.73720718 -0.36472177 -9.2705081 0 33400 -9.2705114 -9.2705114 0.24280561 0.13093489 0.61800186 -0.020519916 -9.2705114 0 33500 -9.2705152 -9.2705152 -0.0073426607 -0.29857243 0.073353688 0.20319076 -9.2705152 0 33600 -9.2705159 -9.2705159 -0.065320461 -0.092271079 -0.082570711 -0.021119594 -9.2705159 0 33700 -9.2705159 -9.2705159 -0.0040336026 -0.0022684038 -0.0033585579 -0.0064738462 -9.2705159 0 33800 -9.2705159 -9.2705159 0.0019512763 0.0065044239 0.0044271612 -0.0050777563 -9.2705159 0 33900 -9.2705159 -9.2705159 -9.2591909e-05 -0.0004670009 -0.00040553798 0.00059476315 -9.2705159 0 34000 -9.2705159 -9.2705159 -0.0003971079 -0.00045371931 -0.00053931785 -0.00019828654 -9.2705159 0 34100 -9.2705159 -9.2705159 -9.8947702e-06 -8.7502513e-06 -7.201067e-06 -1.3732992e-05 -9.2705159 0 34173 -9.2705159 -9.2705159 -2.3396426e-09 -1.6545621e-07 1.7378211e-07 -1.534482e-08 -9.2705159 0 Loop time of 5.12473 on 1 procs for 1057 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2696139847 -9.27051591517 -9.27051591517 Force two-norm initial, final = 0.104104 1.02538e-08 Force max component initial, final = 0.101814 2.35562e-09 Final line search alpha, max atom move = 0.5 1.17781e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7013 | 4.7013 | 4.7013 | 0.0 | 91.74 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.42 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 2.42 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0020087 | 0.0020087 | 0.0020087 | 0.0 | 0.04 Other | | 0.2754 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 34173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34173 -9.2775066 -9.2775066 -13.594686 -2.0829552 1.2045547 -39.905657 -9.2775066 0 34200 -9.278396 -9.278396 0.81185242 0.95869122 0.55822839 0.91863765 -9.278396 0 34300 -9.278504 -9.278504 -0.0041957581 -0.077266161 0.038977477 0.02570141 -9.278504 0 34400 -9.2785043 -9.2785043 0.032375661 0.036575648 0.095477213 -0.034925879 -9.2785043 0 34500 -9.2785043 -9.2785043 0.0043836519 0.013946755 -0.00033724783 -0.0004585512 -9.2785043 0 34600 -9.2785043 -9.2785043 -0.0045080123 0.0036129357 -0.0059273764 -0.011209596 -9.2785043 0 34700 -9.2785043 -9.2785043 0.0025198063 -0.0031567421 0.0024090395 0.0083071216 -9.2785043 0 34800 -9.2785043 -9.2785043 -0.00095250765 0.0017266703 -0.0005592085 -0.0040249848 -9.2785043 0 34854 -9.2785043 -9.2785043 0.00060768231 0.00026227215 0.00094038561 0.00062038918 -9.2785043 0 Loop time of 3.29358 on 1 procs for 681 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27750664884 -9.27850433322 -9.27850433322 Force two-norm initial, final = 0.108366 3.17135e-06 Force max component initial, final = 0.105774 2.4911e-06 Final line search alpha, max atom move = 1 2.4911e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0649 | 3.0649 | 3.0649 | 0.0 | 93.06 Neigh | 0.054032 | 0.054032 | 0.054032 | 0.0 | 1.64 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 1.20 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.04 Other | | 0.1334 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 34854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34854 -9.2856366 -9.2856366 -13.695086 -3.7861828 2.1374062 -39.436481 -9.2856366 0 34900 -9.286566 -9.286566 -2.1522266 1.5378388 -2.8451272 -5.1493912 -9.286566 0 35000 -9.2866294 -9.2866294 0.058471347 -0.37674036 0.42545301 0.12670139 -9.2866294 0 35100 -9.2866302 -9.2866302 -0.036030782 -0.045329416 -0.075671627 0.012908696 -9.2866302 0 35200 -9.2866302 -9.2866302 0.00035284076 -0.0038288386 -0.0030079326 0.0078952935 -9.2866302 0 35300 -9.2866302 -9.2866302 -0.0061870787 -0.0079835765 -0.0032562884 -0.0073213713 -9.2866302 0 35400 -9.2866302 -9.2866302 0.00011292387 0.00014290185 5.1567453e-05 0.0001443023 -9.2866302 0 35445 -9.2866302 -9.2866302 -8.7349303e-05 -0.00016393614 -0.00011254245 1.4430677e-05 -9.2866302 0 Loop time of 2.91868 on 1 procs for 591 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28563655753 -9.28663021981 -9.28663021981 Force two-norm initial, final = 0.107545 5.2868e-07 Force max component initial, final = 0.104463 4.3394e-07 Final line search alpha, max atom move = 1 4.3394e-07 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6819 | 2.6819 | 2.6819 | 0.0 | 91.89 Neigh | 0.04481 | 0.04481 | 0.04481 | 0.0 | 1.54 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.82 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.04 Other | | 0.1667 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 52 Dangerous builds = 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 : 35445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35445 -9.293362 -9.293362 -12.777442 -5.8014733 3.5234137 -36.054267 -9.293362 0 35500 -9.2941683 -9.2941683 0.30986467 -1.0167875 1.482932 0.46344952 -9.2941683 0 35600 -9.2942042 -9.2942042 0.92105344 1.0153497 0.069840824 1.6779698 -9.2942042 0 35700 -9.2942141 -9.2942141 -0.17939937 -0.57499003 0.056818475 -0.020026566 -9.2942141 0 35800 -9.2942162 -9.2942162 -0.036910806 0.00066027345 -0.019076536 -0.092316154 -9.2942162 0 35900 -9.2942172 -9.2942172 -0.027326846 -0.028125561 -0.026342939 -0.027512038 -9.2942172 0 36000 -9.2942172 -9.2942172 -0.00027755592 0.0012220648 -0.0067842126 0.0047294801 -9.2942172 0 36100 -9.2942172 -9.2942172 0.0023778834 0.0021650754 0.0028966672 0.0020719076 -9.2942172 0 36200 -9.2942172 -9.2942172 0.00011074402 0.00018367257 3.29325e-05 0.00011562697 -9.2942172 0 36300 -9.2942172 -9.2942172 4.4542405e-05 -0.00011793417 -5.2480739e-05 0.00030404212 -9.2942172 0 36356 -9.2942172 -9.2942172 0.00015637014 0.00012001648 0.00030186842 4.7225505e-05 -9.2942172 0 Loop time of 4.42957 on 1 procs for 911 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29336201558 -9.29421724771 -9.29421724771 Force two-norm initial, final = 0.0994184 9.66416e-07 Force max component initial, final = 0.0954459 7.9862e-07 Final line search alpha, max atom move = 1 7.9862e-07 Iterations, force evaluations = 911 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.182 | 4.182 | 4.182 | 0.0 | 94.41 Neigh | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.42 Comm | 0.036378 | 0.036378 | 0.036378 | 0.0 | 0.82 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.04 Other | | 0.1909 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 38 Dangerous builds = 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 : 36356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36356 -9.2998235 -9.2998235 -10.534371 -7.8966385 5.430908 -29.137382 -9.2998235 0 36400 -9.3003461 -9.3003461 -0.90828176 -1.9796605 -0.20837656 -0.53680824 -9.3003461 0 36500 -9.30037 -9.30037 0.3505883 0.3963243 0.18348718 0.47195341 -9.30037 0 36600 -9.3003705 -9.3003705 0.063897031 0.01400092 0.056729068 0.1209611 -9.3003705 0 36700 -9.3003706 -9.3003706 0.011055033 0.017564599 0.00024848207 0.015352017 -9.3003706 0 36800 -9.3003706 -9.3003706 -0.0022883139 -0.0027453827 -0.0021506112 -0.0019689477 -9.3003706 0 36900 -9.3003706 -9.3003706 0.0017753279 0.00164692 0.00094146751 0.0027375961 -9.3003706 0 36947 -9.3003706 -9.3003706 -0.0001580386 -0.00012859358 -8.8929367e-05 -0.00025659287 -9.3003706 0 Loop time of 3.22617 on 1 procs for 591 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29982353242 -9.3003705872 -9.3003705872 Force two-norm initial, final = 0.0830106 8.54573e-07 Force max component initial, final = 0.077091 6.7897e-07 Final line search alpha, max atom move = 1 6.7897e-07 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9416 | 2.9416 | 2.9416 | 0.0 | 91.18 Neigh | 0.052364 | 0.052364 | 0.052364 | 0.0 | 1.62 Comm | 0.051417 | 0.051417 | 0.051417 | 0.0 | 1.59 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.04 Other | | 0.1793 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 36947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36947 -9.3040162 -9.3040162 -7.4209304 -9.9700187 6.3536082 -18.646381 -9.3040162 0 37000 -9.3042306 -9.3042306 -0.95073282 -0.55203523 -1.3177584 -0.98240478 -9.3042306 0 37100 -9.3042365 -9.3042365 -0.19476754 -0.26067719 -0.15849473 -0.16513071 -9.3042365 0 37200 -9.3042375 -9.3042375 -0.071810007 -0.10575117 -0.10276766 -0.0069111966 -9.3042375 0 37300 -9.3042385 -9.3042385 0.13648603 -0.89425217 0.53293219 0.77077808 -9.3042385 0 37400 -9.3042391 -9.3042391 0.039973629 0.088475131 0.0036335912 0.027812163 -9.3042391 0 37500 -9.3042391 -9.3042391 0.03536839 0.0012889575 0.048189953 0.056626259 -9.3042391 0 37600 -9.3042391 -9.3042391 0.0082152847 0.003994957 0.0023093054 0.018341592 -9.3042391 0 37700 -9.3042392 -9.3042392 0.0045302756 -0.011069955 -0.022788131 0.047448913 -9.3042392 0 37800 -9.3042392 -9.3042392 -0.0025956395 -0.00046432275 -0.0010705581 -0.0062520376 -9.3042392 0 37900 -9.3042392 -9.3042392 0.00068306312 0.00064679333 0.00054229499 0.00086010105 -9.3042392 0 38000 -9.3042392 -9.3042392 -6.7721082e-06 -2.8802841e-05 -2.1597185e-05 3.0083702e-05 -9.3042392 0 38004 -9.3042392 -9.3042392 5.6863527e-07 -1.9992093e-06 2.567786e-06 1.1373291e-06 -9.3042392 0 Loop time of 5.26452 on 1 procs for 1057 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30401624224 -9.30423918435 -9.30423918435 Force two-norm initial, final = 0.0594785 3.36924e-07 Force max component initial, final = 0.0493139 7.09981e-08 Final line search alpha, max atom move = 0.5 3.54991e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9531 | 4.9531 | 4.9531 | 0.0 | 94.08 Neigh | 0.0074618 | 0.0074618 | 0.0074618 | 0.0 | 0.14 Comm | 0.050097 | 0.050097 | 0.050097 | 0.0 | 0.95 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.014256 | 0.014256 | 0.014256 | 0.0 | 0.27 Other | | 0.2392 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 38004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38004 -9.3054417 -9.3054417 -2.2277306 -10.259301 9.5302739 -5.9541647 -9.3054417 0 38100 -9.3054702 -9.3054702 -0.06123036 -0.078454692 0.020916579 -0.12615297 -9.3054702 0 38200 -9.3054703 -9.3054703 0.001459568 0.0031628894 0.0012272686 -1.1453914e-05 -9.3054703 0 38300 -9.3054703 -9.3054703 0.0028922633 0.0019030293 0.0027218844 0.0040518762 -9.3054703 0 38360 -9.3054703 -9.3054703 3.7180127e-05 3.7683028e-05 3.7597778e-05 3.6259576e-05 -9.3054703 0 Loop time of 1.95879 on 1 procs for 356 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30544173999 -9.30547027316 -9.30547027316 Force two-norm initial, final = 0.0403962 2.00057e-07 Force max component initial, final = 0.0271254 9.96503e-08 Final line search alpha, max atom move = 0.5 4.98251e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.823 | 1.823 | 1.823 | 0.0 | 93.07 Neigh | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 0.19 Comm | 0.03873 | 0.03873 | 0.03873 | 0.0 | 1.98 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.0926 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38360 -9.3050751 -9.3050751 0.73297217 0.13925857 0.11672628 1.9429317 -9.3050751 0 38400 -9.3050773 -9.3050773 0.05079938 0.019101811 0.33927152 -0.20597519 -9.3050773 0 38500 -9.3050774 -9.3050774 -0.00036600301 -3.0578456e-05 0.00083808484 -0.0019055154 -9.3050774 0 38600 -9.3050774 -9.3050774 0.0004892647 -0.00070890536 0.0045420008 -0.0023653013 -9.3050774 0 38700 -9.3050774 -9.3050774 7.2422004e-05 4.5850798e-05 0.00016681249 4.6027244e-06 -9.3050774 0 38718 -9.3050774 -9.3050774 3.2926369e-08 -6.362142e-06 -6.7098115e-06 1.3170733e-05 -9.3050774 0 Loop time of 1.75963 on 1 procs for 358 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.3050751156 -9.30507736487 -9.30507736487 Force two-norm initial, final = 0.00529525 6.79885e-08 Force max component initial, final = 0.00513668 3.48202e-08 Final line search alpha, max atom move = 0.5 1.74101e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6734 | 1.6734 | 1.6734 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 1.58 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.05768 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38718 -9.3038901 -9.3038901 2.5207008 -8.9904181 10.579478 5.9730421 -9.3038901 0 38800 -9.303917 -9.303917 0.074176954 0.067479059 0.038932046 0.11611976 -9.303917 0 38900 -9.3039172 -9.3039172 0.01011589 -0.0049175232 0.0062984725 0.02896672 -9.3039172 0 39000 -9.3039172 -9.3039172 0.00039498702 -0.00085142726 -0.0059198436 0.007956232 -9.3039172 0 39100 -9.3039173 -9.3039173 0.0048378928 0.0049207507 0.0062343322 0.0033585953 -9.3039173 0 39200 -9.3039173 -9.3039173 -0.0003830626 -0.0047608617 -0.0034136523 0.0070253263 -9.3039173 0 39300 -9.3039173 -9.3039173 -0.00014057977 -4.2952554e-05 -0.00023489689 -0.00014388986 -9.3039173 0 39400 -9.3039173 -9.3039173 -4.6861435e-05 -0.00042486465 0.0002637665 2.0513842e-05 -9.3039173 0 39500 -9.3039173 -9.3039173 5.4891692e-05 5.8321121e-05 5.1561558e-05 5.4792397e-05 -9.3039173 0 39600 -9.3039173 -9.3039173 -2.9177218e-05 -7.3203798e-05 -2.8597198e-05 1.4269341e-05 -9.3039173 0 39700 -9.3039173 -9.3039173 -2.9067591e-06 1.527664e-05 -1.8432037e-06 -2.2153714e-05 -9.3039173 0 39720 -9.3039173 -9.3039173 3.889257e-06 -7.3905843e-06 -6.9376709e-06 2.5996026e-05 -9.3039173 0 Loop time of 4.77595 on 1 procs for 1002 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30389012099 -9.30391725308 -9.30391725308 Force two-norm initial, final = 0.0401265 8.01523e-08 Force max component initial, final = 0.0279705 6.87284e-08 Final line search alpha, max atom move = 1 6.87284e-08 Iterations, force evaluations = 1002 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4902 | 4.4902 | 4.4902 | 0.0 | 94.02 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Comm | 0.079223 | 0.079223 | 0.079223 | 0.0 | 1.66 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 0.04 Other | | 0.2037 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39720 -9.3012038 -9.3012038 5.0933967 -8.8044947 10.613135 13.47155 -9.3012038 0 39800 -9.301311 -9.301311 0.26448123 0.46152093 0.46526703 -0.13334426 -9.301311 0 39900 -9.3013114 -9.3013114 -0.040132339 -0.037066954 0.0031500381 -0.086480102 -9.3013114 0 40000 -9.3013114 -9.3013114 -6.6576596e-06 -3.1412586e-05 0.00011872282 -0.00010728322 -9.3013114 0 40042 -9.3013114 -9.3013114 1.3614885e-05 0.00021169275 -0.00022347275 5.2624658e-05 -9.3013114 0 Loop time of 1.46142 on 1 procs for 322 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30120379315 -9.30131140213 -9.30131140213 Force two-norm initial, final = 0.0516342 8.44453e-07 Force max component initial, final = 0.0356196 5.90861e-07 Final line search alpha, max atom move = 1 5.90861e-07 Iterations, force evaluations = 322 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 93.18 Neigh | 0.0183 | 0.0183 | 0.0183 | 0.0 | 1.25 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 1.32 Output | 0.0090938 | 0.0090938 | 0.0090938 | 0.0 | 0.62 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.0523 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 40042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40042 -9.2978972 -9.2978972 6.4337494 -7.3763396 9.7289172 16.94867 -9.2978972 0 40100 -9.2980558 -9.2980558 0.047038953 0.22871773 -0.14813847 0.060537596 -9.2980558 0 40200 -9.2980581 -9.2980581 0.0037895694 0.011918026 0.0085439392 -0.0090932571 -9.2980581 0 40300 -9.2980587 -9.2980587 0.0048653402 0.0072818468 0.013540886 -0.0062267118 -9.2980587 0 40400 -9.2980587 -9.2980587 -1.1724153e-07 3.2968331e-05 1.4715525e-05 -4.8035581e-05 -9.2980587 0 40500 -9.2980587 -9.2980587 0.00027093659 0.00031292367 0.00040702068 9.2865415e-05 -9.2980587 0 40600 -9.2980587 -9.2980587 5.3025213e-07 5.7128189e-08 -1.4161596e-06 2.9497878e-06 -9.2980587 0 40700 -9.2980587 -9.2980587 9.8383739e-08 8.1025103e-08 1.6972498e-07 4.4401134e-08 -9.2980587 0 40714 -9.2980587 -9.2980587 2.128787e-08 4.9102349e-08 8.2448198e-08 -6.7686936e-08 -9.2980587 0 Loop time of 3.64998 on 1 procs for 672 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29789721566 -9.29805874109 -9.29805874109 Force two-norm initial, final = 0.0561925 3.11059e-10 Force max component initial, final = 0.0448209 2.18053e-10 Final line search alpha, max atom move = 1 2.18053e-10 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9252 | 2.9252 | 2.9252 | 0.0 | 80.14 Neigh | 0.0071774 | 0.0071774 | 0.0071774 | 0.0 | 0.20 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 3.60 Output | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.42 Modify | 0.036644 | 0.036644 | 0.036644 | 0.0 | 1.00 Other | | 0.5346 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 40714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40714 -9.2946313 -9.2946313 6.4895309 -5.873478 8.2706254 17.071445 -9.2946313 0 40800 -9.2947904 -9.2947904 0.026828536 0.98244918 -1.7939498 0.89198624 -9.2947904 0 40900 -9.2947916 -9.2947916 -0.00064850217 -0.0074854421 0.0048045752 0.00073536038 -9.2947916 0 41000 -9.2947916 -9.2947916 -0.00019079981 0.0013674824 -0.0012698995 -0.00066998239 -9.2947916 0 41100 -9.2947916 -9.2947916 0.00040404489 -1.3467642e-05 0.00044796014 0.00077764218 -9.2947916 0 41200 -9.2947916 -9.2947916 -2.9665768e-06 -1.2142304e-05 -4.8274116e-06 8.0699848e-06 -9.2947916 0 41281 -9.2947916 -9.2947916 3.1179209e-07 3.1339037e-07 4.7515396e-07 1.4683196e-07 -9.2947916 0 Loop time of 2.32219 on 1 procs for 567 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 = -9.29463134455 -9.29479161702 -9.29479161702 Force two-norm initial, final = 0.0535265 1.57221e-09 Force max component initial, final = 0.0451553 1.25699e-09 Final line search alpha, max atom move = 1 1.25699e-09 Iterations, force evaluations = 567 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1164 | 2.1164 | 2.1164 | 0.0 | 91.14 Neigh | 0.004251 | 0.004251 | 0.004251 | 0.0 | 0.18 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 5.02 Output | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.05 Modify | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 0.12 Other | | 0.08102 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -9.2917944 -9.2917944 5.6902258 -4.4293527 6.5452822 14.954748 -9.2917944 0 41300 -9.2918945 -9.2918945 0.69398756 1.3540316 0.039944025 0.68798708 -9.2918945 0 41400 -9.2919254 -9.2919254 0.052495242 0.1087023 0.0123469 0.036436523 -9.2919254 0 41500 -9.2919255 -9.2919255 -0.0048081965 0.028970081 -0.04009526 -0.0032994108 -9.2919255 0 41600 -9.2919255 -9.2919255 0.001250091 -9.7996846e-05 -0.0056227621 0.0094710318 -9.2919255 0 41700 -9.2919255 -9.2919255 0.00036852418 0.00026990289 0.00048700902 0.00034866062 -9.2919255 0 41712 -9.2919255 -9.2919255 -0.00067626267 -0.00094017522 0.00023352425 -0.001322137 -9.2919255 0 Loop time of 2.34699 on 1 procs for 431 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29179440612 -9.29192554766 -9.29192554766 Force two-norm initial, final = 0.0456371 4.46161e-06 Force max component initial, final = 0.0395652 3.49774e-06 Final line search alpha, max atom move = 1 3.49774e-06 Iterations, force evaluations = 431 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1588 | 2.1588 | 2.1588 | 0.0 | 91.98 Neigh | 0.020066 | 0.020066 | 0.020066 | 0.0 | 0.85 Comm | 0.038588 | 0.038588 | 0.038588 | 0.0 | 1.64 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.1285 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 41712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41712 -9.2896245 -9.2896245 4.3657717 -3.0614939 4.7169233 11.441886 -9.2896245 0 41800 -9.2896962 -9.2896962 0.54934873 0.35239132 0.35364536 0.94200952 -9.2896962 0 41900 -9.2896963 -9.2896963 -0.0041753592 -0.0097353766 -0.0098280274 0.0070373266 -9.2896963 0 42000 -9.2896963 -9.2896963 -0.00027421996 -0.0003346013 -0.00019466175 -0.00029339683 -9.2896963 0 42067 -9.2896963 -9.2896963 -6.2881076e-08 1.6199179e-06 -2.8341057e-06 1.0255446e-06 -9.2896963 0 Loop time of 1.67261 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 = -9.28962454905 -9.28969633201 -9.28969633201 Force two-norm initial, final = 0.0344169 7.69744e-08 Force max component initial, final = 0.0302784 1.81732e-08 Final line search alpha, max atom move = 0.5 9.0866e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 92.26 Neigh | 0.013693 | 0.013693 | 0.013693 | 0.0 | 0.82 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 1.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.04 Other | | 0.08894 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 42067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42067 -9.2882043 -9.2882043 2.4978402 -2.3304483 2.5885087 7.2354601 -9.2882043 0 42100 -9.2882313 -9.2882313 0.012635895 -0.28959582 0.038945937 0.28855757 -9.2882313 0 42200 -9.2882331 -9.2882331 0.046352315 0.053257234 -0.070433145 0.15623286 -9.2882331 0 42300 -9.2882331 -9.2882331 -0.022252682 -0.026074461 -0.018008321 -0.022675265 -9.2882331 0 42400 -9.2882331 -9.2882331 0.00040083988 -4.0755587e-05 0.0014442062 -0.00020093094 -9.2882331 0 42500 -9.2882331 -9.2882331 -0.00023268091 0.00014024741 -0.00036838976 -0.00046990038 -9.2882331 0 42600 -9.2882331 -9.2882331 1.537509e-05 0.00018890908 -4.6541866e-05 -9.6241944e-05 -9.2882331 0 42633 -9.2882331 -9.2882331 -5.1460194e-05 4.5327837e-06 -0.00011666182 -4.2251546e-05 -9.2882331 0 Loop time of 2.60272 on 1 procs for 566 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 = -9.28820428096 -9.28823308504 -9.28823308504 Force two-norm initial, final = 0.0216774 3.33518e-07 Force max component initial, final = 0.01915 3.08792e-07 Final line search alpha, max atom move = 1 3.08792e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4326 | 2.4326 | 2.4326 | 0.0 | 93.46 Neigh | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.07 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 2.31 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Other | | 0.1067 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42633 -9.2875964 -9.2875964 0.83643993 -1.1665082 0.82001651 2.8558115 -9.2875964 0 42700 -9.2876009 -9.2876009 -0.067150014 -0.021500093 -0.12671338 -0.053236566 -9.2876009 0 42800 -9.2876009 -9.2876009 -0.0020000871 -0.01121238 0.0060067437 -0.00079462485 -9.2876009 0 42900 -9.2876009 -9.2876009 -0.00041898551 -0.0005910636 -0.00024922004 -0.0004166729 -9.2876009 0 43000 -9.2876009 -9.2876009 0.00010186426 0.00021539052 0.00012086247 -3.0660219e-05 -9.2876009 0 43054 -9.2876009 -9.2876009 -6.7099591e-05 -2.4743596e-05 -2.564965e-05 -0.00015090553 -9.2876009 0 Loop time of 1.96835 on 1 procs for 421 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28759643136 -9.28760088894 -9.28760088894 Force two-norm initial, final = 0.00860914 5.64033e-07 Force max component initial, final = 0.00755915 3.99431e-07 Final line search alpha, max atom move = 1 3.99431e-07 Iterations, force evaluations = 421 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8341 | 1.8341 | 1.8341 | 0.0 | 93.18 Neigh | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.05 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 2.07 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.04 Other | | 0.09139 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43054 -9.2877993 -9.2877993 -0.50699506 0.41979074 -0.50480361 -1.4359723 -9.2877993 0 43100 -9.2878006 -9.2878006 -0.00055658967 2.3457745e-05 0.0036832824 -0.0053765092 -9.2878006 0 43200 -9.2878006 -9.2878006 0.0053401153 0.00118498 0.0045241065 0.010311259 -9.2878006 0 43300 -9.2878006 -9.2878006 -1.1822432e-05 -5.4726361e-06 -5.162013e-06 -2.4832647e-05 -9.2878006 0 43400 -9.2878006 -9.2878006 3.8622456e-06 5.7599385e-06 2.0405736e-06 3.7862245e-06 -9.2878006 0 43405 -9.2878006 -9.2878006 2.3723139e-07 6.6091295e-07 -2.2962032e-08 7.3743253e-08 -9.2878006 0 Loop time of 1.6803 on 1 procs for 351 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 = -9.28779930649 -9.28780056618 -9.28780056618 Force two-norm initial, final = 0.00427452 1.98424e-09 Force max component initial, final = 0.00380105 1.74941e-09 Final line search alpha, max atom move = 1 1.74941e-09 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5661 | 1.5661 | 1.5661 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026836 | 0.026836 | 0.026836 | 0.0 | 1.60 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.08645 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43405 -9.288819 -9.288819 -1.799994 1.972238 -1.8071263 -5.5650938 -9.288819 0 43500 -9.2888373 -9.2888373 -0.0029756645 -0.0015179729 -0.0065717391 -0.00083728153 -9.2888373 0 43600 -9.2888373 -9.2888373 -0.010461623 -0.0096387407 0.004508848 -0.026254975 -9.2888373 0 43700 -9.2888373 -9.2888373 -0.00087058257 -0.0017400082 0.00070993498 -0.0015816745 -9.2888373 0 43768 -9.2888373 -9.2888373 -1.300545e-07 9.2397426e-06 -4.5898501e-06 -5.040056e-06 -9.2888373 0 Loop time of 1.67814 on 1 procs for 363 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28881896852 -9.28883733252 -9.28883733252 Force two-norm initial, final = 0.0166837 3.14914e-07 Force max component initial, final = 0.0147306 6.31699e-08 Final line search alpha, max atom move = 0.5 3.15849e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 95.85 Neigh | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 0.20 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 0.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.015464 | 0.015464 | 0.015464 | 0.0 | 0.92 Other | | 0.03743 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 43768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43768 -9.2906612 -9.2906612 -3.3048788 3.4243637 -3.8399652 -9.4990348 -9.2906612 0 43800 -9.2907121 -9.2907121 0.078768632 1.2222893 -0.22553448 -0.76044895 -9.2907121 0 43900 -9.2907145 -9.2907145 -0.046546917 0.031178063 -0.12478217 -0.046036643 -9.2907145 0 44000 -9.2907148 -9.2907148 0.028018507 0.052780819 -0.0010854434 0.032360146 -9.2907148 0 44100 -9.2907149 -9.2907149 0.016133011 0.00062812193 0.050980214 -0.0032093022 -9.2907149 0 44200 -9.2907151 -9.2907151 0.0089423422 -0.0076234431 -0.0099809152 0.044431385 -9.2907151 0 44300 -9.2907151 -9.2907151 0.00055819406 -0.00017146501 0.00034111499 0.0015049322 -9.2907151 0 44381 -9.2907151 -9.2907151 -5.7184613e-05 -9.882866e-05 -0.00013464383 6.1918652e-05 -9.2907151 0 Loop time of 2.92323 on 1 procs for 613 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29066118944 -9.29071506505 -9.29071506505 Force two-norm initial, final = 0.02915 5.38965e-07 Force max component initial, final = 0.0251419 3.56339e-07 Final line search alpha, max atom move = 1 3.56339e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7467 | 2.7467 | 2.7467 | 0.0 | 93.96 Neigh | 0.0044451 | 0.0044451 | 0.0044451 | 0.0 | 0.15 Comm | 0.055279 | 0.055279 | 0.055279 | 0.0 | 1.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.04 Other | | 0.1154 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44381 -9.293224 -9.293224 -4.8786194 4.1218466 -5.8400682 -12.917637 -9.293224 0 44400 -9.2933111 -9.2933111 -0.095135243 0.61140331 -0.72557221 -0.17123683 -9.2933111 0 44500 -9.2933228 -9.2933228 0.0055353155 0.070910757 -0.19722314 0.14291833 -9.2933228 0 44600 -9.2933238 -9.2933238 -0.12777402 -0.17895949 -0.045924573 -0.158438 -9.2933238 0 44700 -9.2933243 -9.2933243 -0.13345759 0.040413142 -0.17577469 -0.26501122 -9.2933243 0 44800 -9.2933248 -9.2933248 0.021416572 -0.04790418 0.033010443 0.079143453 -9.2933248 0 44900 -9.2933248 -9.2933248 -0.0061132309 0.017925708 -0.019236792 -0.01702861 -9.2933248 0 45000 -9.2933248 -9.2933248 0.006411521 0.00087129281 0.00013989662 0.018223374 -9.2933248 0 45100 -9.2933248 -9.2933248 6.6666677e-05 0.00071224595 0.00052471023 -0.0010369562 -9.2933248 0 45200 -9.2933248 -9.2933248 0.0010257522 0.000685501 0.00072366141 0.0016680941 -9.2933248 0 45300 -9.2933248 -9.2933248 -9.4485083e-05 -0.00013954099 -0.00013441369 -9.5005713e-06 -9.2933248 0 45400 -9.2933248 -9.2933248 1.9973491e-06 5.8858988e-06 4.595752e-06 -4.4896035e-06 -9.2933248 0 45437 -9.2933248 -9.2933248 -3.4993149e-10 3.3733739e-09 1.175139e-08 -1.6174558e-08 -9.2933248 0 Loop time of 4.94062 on 1 procs for 1056 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 = -9.29322395344 -9.29332482883 -9.29332482883 Force two-norm initial, final = 0.0398227 5.96816e-09 Force max component initial, final = 0.0341858 1.29296e-09 Final line search alpha, max atom move = 0.5 6.46479e-10 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5888 | 4.5888 | 4.5888 | 0.0 | 92.88 Neigh | 0.0039408 | 0.0039408 | 0.0039408 | 0.0 | 0.08 Comm | 0.095993 | 0.095993 | 0.095993 | 0.0 | 1.94 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.01 Modify | 0.0021863 | 0.0021863 | 0.0021863 | 0.0 | 0.04 Other | | 0.2493 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45437 -9.2962954 -9.2962954 -5.725065 4.9316459 -6.9574254 -15.149416 -9.2962954 0 45500 -9.2964386 -9.2964386 -0.072287162 -0.14202297 0.34474716 -0.41958567 -9.2964386 0 45600 -9.2964401 -9.2964401 -0.0070398002 -0.044039311 0.015864489 0.0070554218 -9.2964401 0 45700 -9.2964401 -9.2964401 -0.0076242832 -0.018010806 -0.038194562 0.033332519 -9.2964401 0 45800 -9.2964402 -9.2964402 -0.0036743924 -0.00056499072 -0.008305191 -0.0021529956 -9.2964402 0 45900 -9.2964402 -9.2964402 0.0033978392 0.0036458614 0.0046214811 0.0019261752 -9.2964402 0 46000 -9.2964402 -9.2964402 -0.0047843073 -0.0078414343 -0.0036143668 -0.0028971208 -9.2964402 0 46100 -9.2964402 -9.2964402 0.0011949799 0.0017390062 0.00050481748 0.0013411161 -9.2964402 0 46200 -9.2964402 -9.2964402 -0.00023275304 -0.00017874178 -0.00040531186 -0.0001142055 -9.2964402 0 46254 -9.2964402 -9.2964402 -3.177429e-05 -7.9610076e-05 -6.8482677e-05 5.2769884e-05 -9.2964402 0 Loop time of 4.0133 on 1 procs for 817 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 = -9.29629536837 -9.29644015279 -9.29644015279 Force two-norm initial, final = 0.0468859 6.61499e-07 Force max component initial, final = 0.0400847 2.10574e-07 Final line search alpha, max atom move = 1 2.10574e-07 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7569 | 3.7569 | 3.7569 | 0.0 | 93.61 Neigh | 0.0061796 | 0.0061796 | 0.0061796 | 0.0 | 0.15 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 3.01 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.05 Other | | 0.1271 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 46254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46254 -9.2995822 -9.2995822 -5.9684583 6.2300628 -8.3574144 -15.778023 -9.2995822 0 46300 -9.2997315 -9.2997315 0.31197221 -0.31921772 0.4280159 0.82711844 -9.2997315 0 46400 -9.2997374 -9.2997374 0.0094298915 -0.033154197 0.058973074 0.0024707974 -9.2997374 0 46500 -9.2997377 -9.2997377 0.0045240279 -0.091876754 0.079555278 0.02589356 -9.2997377 0 46600 -9.2997378 -9.2997378 0.030614174 -0.0084616035 0.052056393 0.048247733 -9.2997378 0 46700 -9.2997378 -9.2997378 -0.0015599939 0.0023947794 -0.003924188 -0.003150573 -9.2997378 0 46800 -9.2997378 -9.2997378 -0.00098936582 -0.0015563632 -0.0011742449 -0.0002374893 -9.2997378 0 46900 -9.2997378 -9.2997378 0.00010938685 -6.9629966e-05 -7.2284016e-06 0.00040501891 -9.2997378 0 46933 -9.2997378 -9.2997378 5.5666505e-05 3.4935292e-05 0.00011676392 1.5300307e-05 -9.2997378 0 Loop time of 3.57447 on 1 procs for 679 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29958217354 -9.29973778681 -9.29973778681 Force two-norm initial, final = 0.0509175 3.94711e-07 Force max component initial, final = 0.041738 3.08847e-07 Final line search alpha, max atom move = 1 3.08847e-07 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3178 | 3.3178 | 3.3178 | 0.0 | 92.82 Neigh | 0.013153 | 0.013153 | 0.013153 | 0.0 | 0.37 Comm | 0.078325 | 0.078325 | 0.078325 | 0.0 | 2.19 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.05 Other | | 0.1633 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 46933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46933 -9.3024816 -9.3024816 -5.1838652 7.6571686 -9.4661247 -13.742639 -9.3024816 0 47000 -9.302595 -9.302595 0.10727281 -0.36714852 0.33160319 0.35736376 -9.302595 0 47100 -9.3025991 -9.3025991 -0.10140974 -0.3179093 -0.25944933 0.27312941 -9.3025991 0 47200 -9.3026006 -9.3026006 -0.052387269 0.017721337 -0.26659408 0.09171094 -9.3026006 0 47300 -9.3026027 -9.3026027 0.026272929 -0.0030765203 0.037870127 0.044025181 -9.3026027 0 47400 -9.3026029 -9.3026029 -0.0018049361 -0.0027029236 7.0768442e-05 -0.0027826533 -9.3026029 0 47500 -9.3026029 -9.3026029 2.460016e-05 2.1119448e-05 -4.1572593e-05 9.4253626e-05 -9.3026029 0 47521 -9.3026029 -9.3026029 -3.1502673e-05 -0.00010306646 -2.4511065e-05 3.306951e-05 -9.3026029 0 Loop time of 2.74648 on 1 procs for 588 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30248164297 -9.3026028814 -9.3026028814 Force two-norm initial, final = 0.0492683 2.99382e-07 Force max component initial, final = 0.0363457 2.72471e-07 Final line search alpha, max atom move = 1 2.72471e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5077 | 2.5077 | 2.5077 | 0.0 | 91.30 Neigh | 0.024476 | 0.024476 | 0.024476 | 0.0 | 0.89 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 1.07 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.04 Other | | 0.1836 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47521 -9.3042276 -9.3042276 -3.354751 8.2072504 -10.06856 -8.2029437 -9.3042276 0 47600 -9.3042732 -9.3042732 -0.13124674 -0.066659008 -0.12656817 -0.20051303 -9.3042732 0 47700 -9.3042741 -9.3042741 -0.12652249 -0.12292579 -0.051685666 -0.20495602 -9.3042741 0 47800 -9.3042744 -9.3042744 -0.053396966 -0.081341909 -0.042369281 -0.036479707 -9.3042744 0 47900 -9.3042746 -9.3042746 0.045298674 0.036254772 0.16058726 -0.060946009 -9.3042746 0 47979 -9.3042746 -9.3042746 -6.5470309e-06 1.5535961e-05 -0.00023995686 0.0002047798 -9.3042746 0 Loop time of 2.18053 on 1 procs for 458 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 = -9.30422756332 -9.30427460895 -9.30427460895 Force two-norm initial, final = 0.0409313 8.4917e-07 Force max component initial, final = 0.0266238 6.34575e-07 Final line search alpha, max atom move = 1 6.34575e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0875 | 2.0875 | 2.0875 | 0.0 | 95.73 Neigh | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.08 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 1.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.05 Other | | 0.05112 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47979 -9.303899 -9.303899 0.70111129 10.163204 -9.8988166 1.8389465 -9.303899 0 48000 -9.3039078 -9.3039078 -0.043952356 0.058023355 -0.17170162 -0.0181788 -9.3039078 0 48100 -9.303908 -9.303908 -0.0031421479 -0.0030677512 -0.0046819352 -0.0016767574 -9.303908 0 48200 -9.303908 -9.303908 0.0015379156 -6.5389282e-05 0.00151614 0.003162996 -9.303908 0 48253 -9.303908 -9.303908 -0.00048793534 -6.9534427e-05 -0.00039349644 -0.0010007751 -9.303908 0 Loop time of 1.26114 on 1 procs for 274 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 = -9.30389903267 -9.30390801128 -9.30390801128 Force two-norm initial, final = 0.0378407 3.88806e-06 Force max component initial, final = 0.0268709 2.64597e-06 Final line search alpha, max atom move = 1 2.64597e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097518 | 0.0097518 | 0.0097518 | 0.0 | 0.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.04 Other | | 0.04419 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48253 -9.3008257 -9.3008257 6.0280366 10.797825 -8.210704 15.496988 -9.3008257 0 48300 -9.3009605 -9.3009605 0.18855708 0.0061605103 0.17285586 0.38665488 -9.3009605 0 48400 -9.3009631 -9.3009631 0.14680172 0.0083983032 0.37821445 0.053792407 -9.3009631 0 48500 -9.3009639 -9.3009639 0.21193781 0.23202304 0.19760712 0.20618328 -9.3009639 0 48600 -9.3009647 -9.3009647 0.057545343 0.031705777 0.043978482 0.09695177 -9.3009647 0 48700 -9.300966 -9.300966 -0.0020406423 -0.081052364 -0.087076475 0.16200691 -9.300966 0 48800 -9.300966 -9.300966 -0.0027876813 -0.0026742589 -0.0029501288 -0.0027386562 -9.300966 0 48900 -9.300966 -9.300966 -0.00054832686 0.00070297414 0.001715926 -0.0040638807 -9.300966 0 49000 -9.300966 -9.300966 0.0029788715 0.0036170957 0.0020912488 0.0032282701 -9.300966 0 49100 -9.300966 -9.300966 0.000477048 -0.00012427671 0.0010740484 0.00048137228 -9.300966 0 49159 -9.300966 -9.300966 -0.00078546271 -0.00074710929 -0.00080958264 -0.0007996962 -9.300966 0 Loop time of 4.31265 on 1 procs for 906 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3008257099 -9.30096603054 -9.30096603054 Force two-norm initial, final = 0.0552751 3.67986e-06 Force max component initial, final = 0.040974 2.14148e-06 Final line search alpha, max atom move = 1 2.14148e-06 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0031 | 4.0031 | 4.0031 | 0.0 | 92.82 Neigh | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.03 Comm | 0.075797 | 0.075797 | 0.075797 | 0.0 | 1.76 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 0.05 Other | | 0.2297 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49159 -9.2950712 -9.2950712 11.229158 10.109616 -6.4166028 29.994461 -9.2950712 0 49200 -9.2955219 -9.2955219 -0.2379512 -0.38014867 -0.16310584 -0.17059908 -9.2955219 0 49300 -9.2955491 -9.2955491 0.038762813 -0.056324464 0.011976504 0.1606364 -9.2955491 0 49400 -9.2955492 -9.2955492 -0.01285743 -0.0086365486 -0.013345784 -0.016589958 -9.2955492 0 49500 -9.2955492 -9.2955492 0.0016564568 0.0029342346 0.002020495 1.464064e-05 -9.2955492 0 49546 -9.2955492 -9.2955492 -2.8763218e-05 -0.00016344779 -0.00018964131 0.00026679946 -9.2955492 0 Loop time of 1.9225 on 1 procs for 387 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29507121756 -9.2955491909 -9.2955491909 Force two-norm initial, final = 0.0873377 1.03025e-06 Force max component initial, final = 0.0793211 7.05488e-07 Final line search alpha, max atom move = 1 7.05488e-07 Iterations, force evaluations = 387 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 94.03 Neigh | 0.027559 | 0.027559 | 0.027559 | 0.0 | 1.43 Comm | 0.029636 | 0.029636 | 0.029636 | 0.0 | 1.54 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.0566 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 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 : 49546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49546 -9.2875391 -9.2875391 15.55657 9.0879307 -4.9968741 42.578653 -9.2875391 0 49600 -9.2883705 -9.2883705 -5.1860556 -8.1232095 -4.2248252 -3.2101321 -9.2883705 0 49700 -9.2884146 -9.2884146 -0.16384911 -0.47558988 0.80854483 -0.82450227 -9.2884146 0 49800 -9.2884191 -9.2884191 -0.047620645 0.10429855 0.19247466 -0.43963514 -9.2884191 0 49900 -9.2884225 -9.2884225 0.070425334 0.056887552 0.066502961 0.087885488 -9.2884225 0 50000 -9.2884241 -9.2884241 -0.019845047 -0.026666416 -0.0249822 -0.0078865253 -9.2884241 0 50100 -9.2884241 -9.2884241 -0.009797713 -0.0171231 -0.035110255 0.022840216 -9.2884241 0 50200 -9.2884241 -9.2884241 0.0035292315 0.0032942218 -0.0060681604 0.013361633 -9.2884241 0 50300 -9.2884241 -9.2884241 -0.0025306792 -0.0014618201 -0.0037726123 -0.0023576051 -9.2884241 0 50400 -9.2884241 -9.2884241 0.00023013585 0.00041219752 -0.00030747976 0.0005856898 -9.2884241 0 50500 -9.2884241 -9.2884241 2.6328747e-05 0.00018744239 -2.227624e-05 -8.6179915e-05 -9.2884241 0 50600 -9.2884241 -9.2884241 6.8821636e-06 7.8709198e-06 -1.421619e-06 1.419719e-05 -9.2884241 0 50603 -9.2884241 -9.2884241 -2.3648086e-09 -1.1324671e-07 3.5009195e-08 7.1143092e-08 -9.2884241 0 Loop time of 5.01949 on 1 procs for 1057 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 = -9.28753913128 -9.2884240763 -9.2884240763 Force two-norm initial, final = 0.118653 3.45557e-08 Force max component initial, final = 0.112642 6.66664e-09 Final line search alpha, max atom move = 0.5 3.33332e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6364 | 4.6364 | 4.6364 | 0.0 | 92.37 Neigh | 0.048949 | 0.048949 | 0.048949 | 0.0 | 0.98 Comm | 0.091688 | 0.091688 | 0.091688 | 0.0 | 1.83 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Modify | 0.0022373 | 0.0022373 | 0.0022373 | 0.0 | 0.04 Other | | 0.2398 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 50603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50603 -9.279367 -9.279367 17.666788 5.9449263 -2.4996885 49.555125 -9.279367 0 50700 -9.280487 -9.280487 -1.0449178 -1.6098381 -0.37958073 -1.1453347 -9.280487 0 50800 -9.2805113 -9.2805113 0.10598309 0.14072613 0.13395428 0.043268864 -9.2805113 0 50900 -9.2805115 -9.2805115 0.16577931 0.060529789 0.14737498 0.28943316 -9.2805115 0 51000 -9.2805116 -9.2805116 -0.0097223336 -0.0080198201 -0.015341383 -0.0058057972 -9.2805116 0 51100 -9.2805116 -9.2805116 0.00065921934 -0.00095311433 -0.0010856946 0.0040164669 -9.2805116 0 51200 -9.2805116 -9.2805116 0.0002249875 9.8109453e-05 0.00036154874 0.0002153043 -9.2805116 0 51300 -9.2805116 -9.2805116 -9.226559e-05 0.0002848163 -0.00026561197 -0.00029600111 -9.2805116 0 51400 -9.2805116 -9.2805116 2.3554618e-05 6.6477568e-05 2.1124244e-05 -1.6937957e-05 -9.2805116 0 51417 -9.2805116 -9.2805116 -2.3705022e-05 -4.4206644e-05 -2.203164e-05 -4.8767825e-06 -9.2805116 0 Loop time of 3.8939 on 1 procs for 814 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2793670102 -9.28051158765 -9.28051158765 Force two-norm initial, final = 0.135412 1.37124e-07 Force max component initial, final = 0.131166 1.17092e-07 Final line search alpha, max atom move = 1 1.17092e-07 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6748 | 3.6748 | 3.6748 | 0.0 | 94.37 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.67 Comm | 0.076092 | 0.076092 | 0.076092 | 0.0 | 1.95 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.04 Other | | 0.115 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 51417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51417 -9.2713841 -9.2713841 17.391213 2.9018377 -1.541542 50.813345 -9.2713841 0 51500 -9.2725484 -9.2725484 -0.77131083 -0.61530196 -1.051284 -0.64734655 -9.2725484 0 51600 -9.2725851 -9.2725851 0.32885241 0.54649104 0.36084172 0.07922448 -9.2725851 0 51700 -9.2725853 -9.2725853 -0.02173526 -0.034592638 -0.026768509 -0.0038446327 -9.2725853 0 51800 -9.2725853 -9.2725853 0.011008351 0.040842583 0.031083442 -0.038900972 -9.2725853 0 51900 -9.2725853 -9.2725853 0.00091601023 0.0016529838 0.0016900201 -0.00059497323 -9.2725853 0 51946 -9.2725853 -9.2725853 -0.00020454949 -0.00037286627 -0.00030023391 5.9451718e-05 -9.2725853 0 Loop time of 2.91916 on 1 procs for 529 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27138413874 -9.27258534023 -9.27258534023 Force two-norm initial, final = 0.138069 1.3201e-06 Force max component initial, final = 0.134579 9.88289e-07 Final line search alpha, max atom move = 1 9.88289e-07 Iterations, force evaluations = 529 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7174 | 2.7174 | 2.7174 | 0.0 | 93.09 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 0.46 Comm | 0.08407 | 0.08407 | 0.08407 | 0.0 | 2.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0068905 | 0.0068905 | 0.0068905 | 0.0 | 0.24 Other | | 0.09727 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 51946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51946 -9.2640788 -9.2640788 15.246033 -0.72319052 -1.68485 48.146138 -9.2640788 0 52000 -9.2651144 -9.2651144 -0.35707804 -0.73253559 -0.13667575 -0.20202278 -9.2651144 0 52100 -9.2651347 -9.2651347 0.59732742 0.76186488 0.3860722 0.64404519 -9.2651347 0 52200 -9.2651379 -9.2651379 -0.13721058 -0.12968979 -0.4424583 0.16051634 -9.2651379 0 52300 -9.2651428 -9.2651428 0.16527383 0.16520162 0.14790694 0.18271293 -9.2651428 0 52400 -9.2651473 -9.2651473 0.029244261 0.056325608 0.0094298238 0.021977353 -9.2651473 0 52500 -9.2651473 -9.2651473 0.00045763431 0.00070641529 0.00049754841 0.00016893922 -9.2651473 0 52600 -9.2651473 -9.2651473 0.00013532318 0.00024051379 6.9488569e-05 9.5967189e-05 -9.2651473 0 52652 -9.2651473 -9.2651473 -2.4982711e-08 -1.2401057e-06 -2.6502144e-07 1.430179e-06 -9.2651473 0 Loop time of 3.11567 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 = -9.26407884931 -9.26514729424 -9.26514729424 Force two-norm initial, final = 0.130711 4.09678e-08 Force max component initial, final = 0.127598 8.54899e-09 Final line search alpha, max atom move = 0.5 4.27449e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9511 | 2.9511 | 2.9511 | 0.0 | 94.72 Neigh | 0.011008 | 0.011008 | 0.011008 | 0.0 | 0.35 Comm | 0.039413 | 0.039413 | 0.039413 | 0.0 | 1.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.04 Other | | 0.1127 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 52652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52652 -9.2575966 -9.2575966 14.66616 -0.10127367 -0.86837759 44.968133 -9.2575966 0 52700 -9.2584627 -9.2584627 -0.002228049 2.045845 0.62022164 -2.6727508 -9.2584627 0 52800 -9.2585161 -9.2585161 -0.17157888 0.48241362 -0.79869697 -0.19845331 -9.2585161 0 52900 -9.2585208 -9.2585208 0.21884892 0.17952002 0.5458123 -0.068785556 -9.2585208 0 53000 -9.2585212 -9.2585212 -0.036287932 -0.11100107 0.093596571 -0.091459297 -9.2585212 0 53100 -9.2585214 -9.2585214 0.026268544 0.032200218 -0.0095211722 0.056126587 -9.2585214 0 53200 -9.2585214 -9.2585214 -0.0745485 -0.10777746 -0.061108719 -0.054759324 -9.2585214 0 53300 -9.2585214 -9.2585214 0.0016237075 0.00091856578 0.0093667098 -0.005414153 -9.2585214 0 53400 -9.2585214 -9.2585214 2.0035397e-05 -0.0021055693 -0.0025211189 0.0046867944 -9.2585214 0 53457 -9.2585214 -9.2585214 -0.00024461592 -0.00018593307 -0.00015900991 -0.00038890478 -9.2585214 0 Loop time of 3.49611 on 1 procs for 805 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 = -9.25759658048 -9.25852143311 -9.25852143311 Force two-norm initial, final = 0.122008 1.30076e-06 Force max component initial, final = 0.119246 1.03127e-06 Final line search alpha, max atom move = 1 1.03127e-06 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2961 | 3.2961 | 3.2961 | 0.0 | 94.28 Neigh | 0.012165 | 0.012165 | 0.012165 | 0.0 | 0.35 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 1.07 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.04 Other | | 0.1489 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 53457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53457 -9.2519956 -9.2519956 12.541745 -1.7483775 -0.59504293 39.968657 -9.2519956 0 53500 -9.2526855 -9.2526855 -3.1804182 -0.22763121 0.94753796 -10.261161 -9.2526855 0 53600 -9.2527203 -9.2527203 -0.34253863 -0.27777992 -0.51346791 -0.23636806 -9.2527203 0 53700 -9.2527221 -9.2527221 0.19760791 0.1335723 0.25345861 0.20579283 -9.2527221 0 53800 -9.252723 -9.252723 0.10707628 0.090204505 -0.014221117 0.24524545 -9.252723 0 53900 -9.2527241 -9.2527241 0.10250035 0.17645234 0.053449342 0.077599378 -9.2527241 0 54000 -9.2527243 -9.2527243 0.018495783 0.0086806212 0.045574445 0.0012322836 -9.2527243 0 54100 -9.2527244 -9.2527244 0.019924755 0.011670985 0.02850242 0.019600862 -9.2527244 0 54200 -9.2527245 -9.2527245 -0.00062932367 0.0040510069 0.010736535 -0.016675513 -9.2527245 0 54300 -9.2527245 -9.2527245 0.0021794579 0.00088700587 0.0025987526 0.0030526152 -9.2527245 0 54400 -9.2527245 -9.2527245 -0.00021158257 -0.000600005 -0.00038258162 0.00034783891 -9.2527245 0 54441 -9.2527245 -9.2527245 1.0950249e-05 1.0450035e-05 1.6897075e-05 5.5036377e-06 -9.2527245 0 Loop time of 3.17064 on 1 procs for 984 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 = -9.25199563563 -9.25272448432 -9.25272448432 Force two-norm initial, final = 0.108536 7.01089e-08 Force max component initial, final = 0.106053 4.48556e-08 Final line search alpha, max atom move = 1 4.48556e-08 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9877 | 2.9877 | 2.9877 | 0.0 | 94.23 Neigh | 0.01043 | 0.01043 | 0.01043 | 0.0 | 0.33 Comm | 0.031658 | 0.031658 | 0.031658 | 0.0 | 1.00 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.05 Other | | 0.1389 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 54441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54441 -9.2471953 -9.2471953 11.32245 -1.578425 -0.10410006 35.649874 -9.2471953 0 54500 -9.2477468 -9.2477468 0.050840229 0.046032263 0.036314444 0.070173981 -9.2477468 0 54600 -9.2477643 -9.2477643 0.19374486 0.23271645 0.041588863 0.30692927 -9.2477643 0 54700 -9.2477648 -9.2477648 -0.028869581 -0.070030907 -0.10174837 0.085170537 -9.2477648 0 54800 -9.2477649 -9.2477649 0.13366269 0.099933254 0.1613265 0.13972831 -9.2477649 0 54900 -9.2477649 -9.2477649 0.00057321167 -7.8341197e-05 0.013220348 -0.011422371 -9.2477649 0 55000 -9.2477649 -9.2477649 0.00016921073 -0.0012383973 -0.00035369746 0.002099727 -9.2477649 0 55100 -9.2477649 -9.2477649 4.4025438e-05 2.9010248e-05 0.00011401545 -1.0949384e-05 -9.2477649 0 55148 -9.2477649 -9.2477649 5.2901274e-07 1.1701569e-06 -4.6186976e-07 8.7875107e-07 -9.2477649 0 Loop time of 3.04836 on 1 procs for 707 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24719532371 -9.24776491615 -9.24776491615 Force two-norm initial, final = 0.0967268 6.36388e-08 Force max component initial, final = 0.094643 1.75039e-08 Final line search alpha, max atom move = 0.5 8.75196e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8924 | 2.8924 | 2.8924 | 0.0 | 94.88 Neigh | 0.0065768 | 0.0065768 | 0.0065768 | 0.0 | 0.22 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 1.26 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.04 Other | | 0.1097 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 55148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55148 -9.2432028 -9.2432028 9.4745289 -1.7442872 -0.012163837 30.180038 -9.2432028 0 55200 -9.2436028 -9.2436028 0.28909506 -0.25416763 1.0292697 0.092183052 -9.2436028 0 55300 -9.2436126 -9.2436126 -0.11704486 -0.18994342 -0.0017609675 -0.15943019 -9.2436126 0 55400 -9.2436133 -9.2436133 -0.24020326 -0.15082936 -0.29165057 -0.27812986 -9.2436133 0 55500 -9.2436141 -9.2436141 0.018997915 0.3115455 0.41157586 -0.66612761 -9.2436141 0 55600 -9.2436148 -9.2436148 -0.00054698672 -0.0008631054 0.00035643226 -0.001134287 -9.2436148 0 55700 -9.2436148 -9.2436148 -0.00028736898 -0.0006150063 -0.00042602817 0.00017892751 -9.2436148 0 55781 -9.2436148 -9.2436148 -2.0629785e-06 -1.1514553e-06 -5.0385752e-06 1.0950007e-09 -9.2436148 0 Loop time of 2.8888 on 1 procs for 633 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24320284908 -9.24361481612 -9.24361481612 Force two-norm initial, final = 0.0819389 1.54508e-08 Force max component initial, final = 0.0801609 1.3388e-08 Final line search alpha, max atom move = 1 1.3388e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7095 | 2.7095 | 2.7095 | 0.0 | 93.79 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 0.74 Comm | 0.065797 | 0.065797 | 0.065797 | 0.0 | 2.28 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.09082 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55781 -9.2399519 -9.2399519 7.707038 -1.6920956 0.028592647 24.784617 -9.2399519 0 55800 -9.2401899 -9.2401899 0.83483486 0.24554729 0.50585182 1.7531055 -9.2401899 0 55900 -9.2402323 -9.2402323 0.089131309 0.24510773 0.2792944 -0.2570082 -9.2402323 0 56000 -9.240233 -9.240233 0.068183488 0.045034353 0.033098159 0.12641795 -9.240233 0 56100 -9.240233 -9.240233 -0.015281399 -0.030497856 -0.026790881 0.011444541 -9.240233 0 56200 -9.240233 -9.240233 0.00053630619 0.0069795894 -0.0050492906 -0.00032138018 -9.240233 0 56300 -9.240233 -9.240233 -0.0034114611 0.0083149872 -0.016533968 -0.0020154028 -9.240233 0 56383 -9.240233 -9.240233 -0.00042295552 -0.00015096057 -0.00070237928 -0.00041552671 -9.240233 0 Loop time of 2.25376 on 1 procs for 602 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 = -9.23995187166 -9.24023302873 -9.24023302873 Force two-norm initial, final = 0.0673337 2.22602e-06 Force max component initial, final = 0.0658582 1.86698e-06 Final line search alpha, max atom move = 1 1.86698e-06 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0624 | 2.0624 | 2.0624 | 0.0 | 91.51 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 1.00 Comm | 0.035986 | 0.035986 | 0.035986 | 0.0 | 1.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.05 Other | | 0.1317 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56383 -9.237397 -9.237397 6.0366505 -1.4896293 0.038919143 19.560662 -9.237397 0 56400 -9.2375471 -9.2375471 0.38755832 0.41200507 0.34068538 0.40998451 -9.2375471 0 56500 -9.2375719 -9.2375719 0.47445734 0.74690344 0.093751648 0.58271692 -9.2375719 0 56600 -9.2375743 -9.2375743 -0.16877466 -0.15937655 -0.054956596 -0.29199083 -9.2375743 0 56700 -9.2375745 -9.2375745 0.058417116 -0.018915977 0.13156222 0.062605106 -9.2375745 0 56800 -9.2375746 -9.2375746 -0.01468971 -0.012328268 -0.016243055 -0.015497806 -9.2375746 0 56900 -9.2375746 -9.2375746 0.0012304196 0.0018075177 0.00028345414 0.001600287 -9.2375746 0 57000 -9.2375746 -9.2375746 -8.1291122e-05 1.8657752e-05 -0.0001322084 -0.00013032272 -9.2375746 0 57088 -9.2375746 -9.2375746 3.0237246e-07 5.9907032e-06 3.4375519e-08 -5.1179613e-06 -9.2375746 0 Loop time of 2.90313 on 1 procs for 705 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2373970209 -9.23757458796 -9.23757458796 Force two-norm initial, final = 0.0531718 2.58323e-08 Force max component initial, final = 0.0519956 1.59293e-08 Final line search alpha, max atom move = 0.5 7.96465e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7329 | 2.7329 | 2.7329 | 0.0 | 94.14 Neigh | 0.0061421 | 0.0061421 | 0.0061421 | 0.0 | 0.21 Comm | 0.050992 | 0.050992 | 0.050992 | 0.0 | 1.76 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.04 Other | | 0.1118 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 57088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57088 -9.2354989 -9.2354989 4.4630036 -1.1877148 0.03379699 14.542929 -9.2354989 0 57100 -9.2355781 -9.2355781 0.18324471 0.25301913 0.23858075 0.058134247 -9.2355781 0 57200 -9.2355984 -9.2355984 0.014857378 0.048798784 -0.0033982455 -0.00082840548 -9.2355984 0 57300 -9.2355985 -9.2355985 0.035529444 0.097124398 0.014401702 -0.0049377685 -9.2355985 0 57400 -9.2355985 -9.2355985 -0.030741249 0.00093733336 -0.058444604 -0.034716477 -9.2355985 0 57500 -9.2355985 -9.2355985 0.0014453568 -0.00079061559 0.0045607692 0.00056591675 -9.2355985 0 57600 -9.2355985 -9.2355985 -0.00014007229 -0.00076498698 0.0006184942 -0.00027372408 -9.2355985 0 57650 -9.2355985 -9.2355985 1.320103e-05 8.7603596e-06 -3.2182305e-06 3.4060961e-05 -9.2355985 0 Loop time of 2.27258 on 1 procs for 562 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23549889173 -9.23559854072 -9.23559854072 Force two-norm initial, final = 0.0395496 9.66688e-08 Force max component initial, final = 0.0386688 9.05666e-08 Final line search alpha, max atom move = 1 9.05666e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1247 | 2.1247 | 2.1247 | 0.0 | 93.49 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.16 Comm | 0.017002 | 0.017002 | 0.017002 | 0.0 | 0.75 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.1264 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 57650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57650 -9.2342265 -9.2342265 2.9740534 -0.82539659 0.018757903 9.728799 -9.2342265 0 57700 -9.23427 -9.23427 -0.10139509 -0.16360045 -0.065086294 -0.075498533 -9.23427 0 57800 -9.2342714 -9.2342714 -0.081681248 -0.22302813 0.019797444 -0.041813055 -9.2342714 0 57900 -9.2342717 -9.2342717 -0.093641401 0.037732526 -0.18641137 -0.13224535 -9.2342717 0 58000 -9.2342718 -9.2342718 -0.025895542 -0.042789415 -0.013433911 -0.0214633 -9.2342718 0 58100 -9.2342719 -9.2342719 -0.0052216088 0.0032356143 -0.0021500143 -0.016750426 -9.2342719 0 58200 -9.2342719 -9.2342719 -0.0029821195 0.0065063379 -0.027742713 0.012290017 -9.2342719 0 58300 -9.2342719 -9.2342719 -0.0020295915 -0.0045872809 -0.011224533 0.0097230392 -9.2342719 0 58400 -9.2342719 -9.2342719 0.0011622298 -0.0040303361 0.0028204119 0.0046966135 -9.2342719 0 58500 -9.2342719 -9.2342719 0.00072237079 0.00011646835 0.00017197408 0.0018786699 -9.2342719 0 58600 -9.2342719 -9.2342719 -9.4921309e-05 -0.00018077625 -0.00016821142 6.4223743e-05 -9.2342719 0 58671 -9.2342719 -9.2342719 0.00011409867 0.00013731843 0.00013333239 7.1645198e-05 -9.2342719 0 Loop time of 4.49049 on 1 procs for 1021 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 = -9.23422654968 -9.23427187486 -9.23427187486 Force two-norm initial, final = 0.0264649 5.46719e-07 Force max component initial, final = 0.025874 3.6526e-07 Final line search alpha, max atom move = 1 3.6526e-07 Iterations, force evaluations = 1021 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2403 | 4.2403 | 4.2403 | 0.0 | 94.43 Neigh | 0.0030193 | 0.0030193 | 0.0030193 | 0.0 | 0.07 Comm | 0.061046 | 0.061046 | 0.061046 | 0.0 | 1.36 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.04 Other | | 0.1841 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 58671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58671 -9.2335587 -9.2335587 1.5554794 -0.43183576 -0.00085194685 5.0991258 -9.2335587 0 58700 -9.2335705 -9.2335705 0.13581993 0.11634338 0.17518894 0.11592746 -9.2335705 0 58800 -9.2335714 -9.2335714 0.0069934943 -0.016745998 0.015636053 0.022090428 -9.2335714 0 58894 -9.2335714 -9.2335714 2.5295007e-06 8.168568e-06 8.3136998e-06 -8.8937658e-06 -9.2335714 0 Loop time of 0.98623 on 1 procs for 223 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 = -9.23355870955 -9.23357137539 -9.23357137539 Force two-norm initial, final = 0.013871 9.45014e-08 Force max component initial, final = 0.0135633 2.36568e-08 Final line search alpha, max atom move = 1 2.36568e-08 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94299 | 0.94299 | 0.94299 | 0.0 | 95.62 Neigh | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.15 Comm | 0.0074275 | 0.0074275 | 0.0074275 | 0.0 | 0.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.04 Other | | 0.03381 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58894 -9.2334842 -9.2334842 0.19081784 -0.030703562 -0.022716901 0.62587397 -9.2334842 0 58900 -9.2334844 -9.2334844 0.023707578 0.02672671 0.02098581 0.023410215 -9.2334844 0 59000 -9.2334844 -9.2334844 -0.0056081807 -0.023925544 0.0021063875 0.0049946141 -9.2334844 0 59100 -9.2334844 -9.2334844 0.0031561952 0.0032402792 0.0046326294 0.0015956771 -9.2334844 0 59200 -9.2334844 -9.2334844 -0.00051133533 -0.00049807852 -0.0003029769 -0.00073295058 -9.2334844 0 59249 -9.2334844 -9.2334844 4.5481668e-07 -1.3539555e-06 9.7036983e-07 1.7480357e-06 -9.2334844 0 Loop time of 1.4448 on 1 procs for 355 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23348423621 -9.23348443041 -9.23348443041 Force two-norm initial, final = 0.00169977 1.80912e-07 Force max component initial, final = 0.00166491 3.22417e-08 Final line search alpha, max atom move = 0.5 1.61208e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 1.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.04 Other | | 0.06316 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59249 -9.2340023 -9.2340023 -1.1357436 0.35882921 -0.044619638 -3.7214403 -9.2340023 0 59300 -9.2340091 -9.2340091 0.079067551 0.25241045 0.009411316 -0.024619109 -9.2340091 0 59400 -9.2340093 -9.2340093 -0.0030651156 -0.0034213345 0.0030504733 -0.0088244857 -9.2340093 0 59500 -9.2340093 -9.2340093 -0.0018529853 -0.0017673771 -0.0026936361 -0.0010979428 -9.2340093 0 59600 -9.2340093 -9.2340093 -6.9910768e-05 -0.0001350702 2.4502956e-05 -9.9165055e-05 -9.2340093 0 59700 -9.2340093 -9.2340093 -4.5182651e-05 -1.3504895e-05 -5.6589821e-05 -6.5453239e-05 -9.2340093 0 59752 -9.2340093 -9.2340093 -7.7403418e-06 -3.8407943e-05 -8.4710694e-06 2.3657987e-05 -9.2340093 0 Loop time of 2.15061 on 1 procs for 503 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23400232819 -9.23400932614 -9.23400932614 Force two-norm initial, final = 0.0101345 1.24189e-07 Force max component initial, final = 0.00989962 1.02165e-07 Final line search alpha, max atom move = 1 1.02165e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9718 | 1.9718 | 1.9718 | 0.0 | 91.69 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 0.73 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.1613 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59752 -9.2351225 -9.2351225 -2.439681 0.71881496 -0.065045314 -7.9728126 -9.2351225 0 59800 -9.2351539 -9.2351539 -0.081489163 -0.39815699 0.27306118 -0.11937168 -9.2351539 0 59900 -9.2351552 -9.2351552 -0.024436841 -0.035682233 -0.050485847 0.012857557 -9.2351552 0 60000 -9.2351553 -9.2351553 0.025683959 0.070319127 0.0060922335 0.00064051543 -9.2351553 0 60100 -9.2351553 -9.2351553 -0.0042228587 -0.014111968 0.0053623746 -0.0039189824 -9.2351553 0 60200 -9.2351553 -9.2351553 -0.0093036611 -0.012836755 -0.01159026 -0.0034839692 -9.2351553 0 60300 -9.2351553 -9.2351553 -2.4223798e-05 5.5644154e-05 -2.495872e-05 -0.00010335683 -9.2351553 0 60336 -9.2351553 -9.2351553 4.9004633e-06 7.0662098e-06 5.7874602e-07 7.056434e-06 -9.2351553 0 Loop time of 2.5734 on 1 procs for 584 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 = -9.2351225328 -9.23515527177 -9.23515527177 Force two-norm initial, final = 0.0216991 3.33441e-08 Force max component initial, final = 0.0212077 1.87935e-08 Final line search alpha, max atom move = 1 1.87935e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4098 | 2.4098 | 2.4098 | 0.0 | 93.64 Neigh | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.06 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 1.33 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.04 Other | | 0.1265 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60336 -9.2368646 -9.2368646 -3.7349575 1.0315348 -0.081933224 -12.154474 -9.2368646 0 60400 -9.2369396 -9.2369396 -0.23550904 -0.10770987 -0.31129242 -0.28752484 -9.2369396 0 60500 -9.2369412 -9.2369412 -0.17404655 0.013835189 -0.27515099 -0.26082385 -9.2369412 0 60600 -9.2369416 -9.2369416 0.14075786 0.26524096 0.065317347 0.09171526 -9.2369416 0 60700 -9.236942 -9.236942 0.090971799 0.17679282 0.018064678 0.0780579 -9.236942 0 60800 -9.2369422 -9.2369422 -0.0053634885 0.0028567526 0.0048165087 -0.023763727 -9.2369422 0 60900 -9.2369422 -9.2369422 0.0046000542 0.002583672 0.0016202074 0.0095962833 -9.2369422 0 61000 -9.2369422 -9.2369422 -0.00057349528 -0.00017221001 -0.00022472858 -0.0013235472 -9.2369422 0 61100 -9.2369422 -9.2369422 0.00031767183 0.00039068521 0.00058683587 -2.4505581e-05 -9.2369422 0 61178 -9.2369422 -9.2369422 1.4716504e-05 5.9230606e-05 4.7283946e-06 -1.980949e-05 -9.2369422 0 Loop time of 3.72611 on 1 procs for 842 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 = -9.23686456707 -9.23694218169 -9.23694218169 Force two-norm initial, final = 0.0330647 1.90903e-07 Force max component initial, final = 0.0323267 1.57499e-07 Final line search alpha, max atom move = 1 1.57499e-07 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.545 | 3.545 | 3.545 | 0.0 | 95.14 Neigh | 0.0042963 | 0.0042963 | 0.0042963 | 0.0 | 0.12 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 1.05 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.04 Other | | 0.1359 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 61178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61178 -9.2392578 -9.2392578 -5.0334579 1.2773286 -0.09217486 -16.285527 -9.2392578 0 61200 -9.239383 -9.239383 0.83103406 1.0711612 0.91507134 0.50686965 -9.239383 0 61300 -9.2393997 -9.2393997 -0.22500558 -0.26362037 -0.24362772 -0.16776866 -9.2393997 0 61400 -9.2393999 -9.2393999 0.0045666384 -0.1303407 0.042256086 0.10178453 -9.2393999 0 61500 -9.2394 -9.2394 -0.018980357 -0.0067892384 -0.021678081 -0.028473751 -9.2394 0 61600 -9.2394 -9.2394 0.00031563511 -0.0015890737 0.0011089148 0.0014270643 -9.2394 0 61700 -9.2394 -9.2394 1.3921534e-05 2.6780722e-05 1.4581401e-05 4.02478e-07 -9.2394 0 61769 -9.2394 -9.2394 -1.4758762e-06 1.1309159e-05 -7.0423723e-06 -8.694415e-06 -9.2394 0 Loop time of 2.74209 on 1 procs for 591 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23925780075 -9.23940003941 -9.23940003941 Force two-norm initial, final = 0.0442793 4.25079e-08 Force max component initial, final = 0.0433053 3.00637e-08 Final line search alpha, max atom move = 1 3.00637e-08 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5655 | 2.5655 | 2.5655 | 0.0 | 93.56 Neigh | 0.0038757 | 0.0038757 | 0.0038757 | 0.0 | 0.14 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 1.19 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.04 Other | | 0.1388 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 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 : 61769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61769 -9.24234 -9.24234 -6.3435974 1.4328993 -0.090634068 -20.373058 -9.24234 0 61800 -9.2425492 -9.2425492 0.44906262 0.38007785 0.37356909 0.59354093 -9.2425492 0 61900 -9.2425657 -9.2425657 -0.24282247 -0.44899502 -0.12014666 -0.15932573 -9.2425657 0 62000 -9.2425671 -9.2425671 -0.16604361 -0.21331537 -0.055306664 -0.22950878 -9.2425671 0 62100 -9.2425673 -9.2425673 -0.05062774 -0.020872035 -0.070120563 -0.060890622 -9.2425673 0 62200 -9.2425674 -9.2425674 0.037287981 0.02619496 0.026445617 0.059223366 -9.2425674 0 62300 -9.2425674 -9.2425674 0.0025946644 -0.0041394506 0.0090615479 0.0028618958 -9.2425674 0 62400 -9.2425674 -9.2425674 0.0041203003 0.014998014 0.0057229481 -0.0083600611 -9.2425674 0 62500 -9.2425674 -9.2425674 -0.0019116455 -0.0026703791 -0.0012231659 -0.0018413914 -9.2425674 0 62600 -9.2425674 -9.2425674 -0.00046601782 -0.00038349005 -0.00032805296 -0.00068651046 -9.2425674 0 62700 -9.2425674 -9.2425674 -0.00020757852 -0.00017389091 0.00016115639 -0.00061000104 -9.2425674 0 62775 -9.2425674 -9.2425674 2.7736875e-05 4.688807e-05 1.5123957e-05 2.1198597e-05 -9.2425674 0 Loop time of 3.38395 on 1 procs for 1006 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24233999236 -9.24256740191 -9.24256740191 Force two-norm initial, final = 0.0553596 1.55221e-07 Force max component initial, final = 0.05416 1.24602e-07 Final line search alpha, max atom move = 1 1.24602e-07 Iterations, force evaluations = 1006 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1752 | 3.1752 | 3.1752 | 0.0 | 93.83 Neigh | 0.0055783 | 0.0055783 | 0.0055783 | 0.0 | 0.16 Comm | 0.071782 | 0.071782 | 0.071782 | 0.0 | 2.12 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.05 Other | | 0.1293 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 13 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62775 -9.246164 -9.246164 -7.0522823 2.3024304 0.012296927 -23.471574 -9.246164 0 62800 -9.2464458 -9.2464458 -0.16139754 0.55130544 -0.4179591 -0.61753896 -9.2464458 0 62900 -9.2464855 -9.2464855 -0.12472077 0.37656069 -0.090023407 -0.66069959 -9.2464855 0 63000 -9.246487 -9.246487 -0.062501206 -0.010323102 0.021766854 -0.19894737 -9.246487 0 63100 -9.2464877 -9.2464877 0.19573612 0.13349326 0.360358 0.093357081 -9.2464877 0 63200 -9.2464881 -9.2464881 -0.074443622 -0.12648409 -0.080967435 -0.015879335 -9.2464881 0 63300 -9.2464882 -9.2464882 0.012359647 0.0043266762 0.0051074139 0.027644851 -9.2464882 0 63400 -9.2464882 -9.2464882 0.023728836 0.0469998 0.034375706 -0.010188997 -9.2464882 0 63500 -9.2464882 -9.2464882 -0.00023421908 -0.00083590155 -0.0016699723 0.0018032166 -9.2464882 0 63600 -9.2464882 -9.2464882 -0.00020686482 -6.9759707e-05 -8.8574275e-05 -0.00046226049 -9.2464882 0 63700 -9.2464882 -9.2464882 3.5864058e-05 1.7452811e-05 4.3479723e-05 4.665964e-05 -9.2464882 0 63800 -9.2464882 -9.2464882 -8.9103046e-06 -9.5904995e-06 -1.0410849e-05 -6.7295651e-06 -9.2464882 0 63900 -9.2464882 -9.2464882 -1.3384377e-07 -1.4433628e-07 7.0110657e-09 -2.6420609e-07 -9.2464882 0 63947 -9.2464882 -9.2464882 -1.4391168e-07 -6.9131772e-08 -2.5327503e-07 -1.0932824e-07 -9.2464882 0 Loop time of 4.6306 on 1 procs for 1172 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24616403399 -9.24648818518 -9.24648818518 Force two-norm initial, final = 0.0639929 7.57181e-10 Force max component initial, final = 0.062376 6.72838e-10 Final line search alpha, max atom move = 1 6.72838e-10 Iterations, force evaluations = 1172 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3551 | 4.3551 | 4.3551 | 0.0 | 94.05 Neigh | 0.0067811 | 0.0067811 | 0.0067811 | 0.0 | 0.15 Comm | 0.066746 | 0.066746 | 0.066746 | 0.0 | 1.44 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.04 Other | | 0.1996 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 63947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63947 -9.2508148 -9.2508148 -7.8049805 3.0169752 0.13108426 -26.563001 -9.2508148 0 64000 -9.2512265 -9.2512265 -0.24061336 0.82226297 -0.49424457 -1.0498585 -9.2512265 0 64100 -9.2512455 -9.2512455 0.20240269 0.070345235 0.35312207 0.18374075 -9.2512455 0 64200 -9.2512457 -9.2512457 0.030879425 0.078904934 0.03045244 -0.016719099 -9.2512457 0 64300 -9.2512457 -9.2512457 0.011819385 0.046214616 0.060658962 -0.071415424 -9.2512457 0 64400 -9.2512458 -9.2512458 0.0034506488 -0.0033850044 -2.5953051e-05 0.013762904 -9.2512458 0 64500 -9.2512458 -9.2512458 0.0026442637 -0.0010144451 0.0060122944 0.0029349418 -9.2512458 0 64600 -9.2512458 -9.2512458 -0.0010492414 -0.0011370164 -0.00097632827 -0.0010343795 -9.2512458 0 64700 -9.2512458 -9.2512458 0.0018634491 0.00047930888 0.0032722314 0.0018388071 -9.2512458 0 64800 -9.2512458 -9.2512458 -0.00028139928 -0.00028001594 -0.00029688529 -0.00026729662 -9.2512458 0 64900 -9.2512458 -9.2512458 9.6697166e-06 1.5657513e-05 3.7394841e-06 9.6121526e-06 -9.2512458 0 64992 -9.2512458 -9.2512458 5.5798858e-08 1.4819086e-06 -1.465608e-06 1.51096e-07 -9.2512458 0 Loop time of 4.29388 on 1 procs for 1045 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 = -9.25081478488 -9.25124576719 -9.25124576719 Force two-norm initial, final = 0.0725942 7.21653e-09 Force max component initial, final = 0.0705628 3.93457e-09 Final line search alpha, max atom move = 1 3.93457e-09 Iterations, force evaluations = 1045 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0063 | 4.0063 | 4.0063 | 0.0 | 93.30 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 0.62 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 2.37 Output | 0.012655 | 0.012655 | 0.012655 | 0.0 | 0.29 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.05 Other | | 0.1446 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 64992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64992 -9.2562447 -9.2562447 -10.321026 0.96026377 0.088311739 -32.011652 -9.2562447 0 65000 -9.2566426 -9.2566426 1.4218969 0.0015331933 -0.089042545 4.3532001 -9.2566426 0 65100 -9.2568461 -9.2568461 -0.78618349 0.0083984546 -0.82741461 -1.5395343 -9.2568461 0 65200 -9.2568472 -9.2568472 -0.015120042 0.03209715 -0.023548511 -0.053908766 -9.2568472 0 65300 -9.2568472 -9.2568472 -0.010321221 -0.039462485 0.023055779 -0.014556958 -9.2568472 0 65400 -9.2568472 -9.2568472 -0.0014585469 -0.0027570475 -0.0021477325 0.00052913927 -9.2568472 0 65500 -9.2568472 -9.2568472 -0.0011795441 -0.0025823251 -0.00016646317 -0.00078984412 -9.2568472 0 65600 -9.2568472 -9.2568472 0.00097351755 0.0014464337 0.00030578354 0.0011683354 -9.2568472 0 65696 -9.2568472 -9.2568472 -2.6808831e-05 4.2616767e-06 -5.0633596e-05 -3.4054573e-05 -9.2568472 0 Loop time of 3.297 on 1 procs for 704 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25624473427 -9.25684723586 -9.25684723586 Force two-norm initial, final = 0.0868067 4.15267e-07 Force max component initial, final = 0.0850006 1.34384e-07 Final line search alpha, max atom move = 0.5 6.71918e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9522 | 2.9522 | 2.9522 | 0.0 | 89.54 Neigh | 0.014066 | 0.014066 | 0.014066 | 0.0 | 0.43 Comm | 0.07139 | 0.07139 | 0.07139 | 0.0 | 2.17 Output | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.05 Modify | 0.017178 | 0.017178 | 0.017178 | 0.0 | 0.52 Other | | 0.2404 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 65696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65696 -9.2625415 -9.2625415 -12.823711 -1.4008798 0.13862463 -37.208877 -9.2625415 0 65700 -9.262862 -9.262862 -4.2250042 17.848705 17.981407 -48.505125 -9.262862 0 65800 -9.2633316 -9.2633316 -0.4167573 -1.0876149 1.0429014 -1.2055583 -9.2633316 0 65900 -9.2633348 -9.2633348 0.094585725 0.10963309 0.25586867 -0.081744587 -9.2633348 0 66000 -9.2633355 -9.2633355 0.023017605 -0.091202972 0.05050918 0.10974661 -9.2633355 0 66100 -9.2633359 -9.2633359 -0.049008822 -0.049535204 -0.087974176 -0.0095170846 -9.2633359 0 66200 -9.2633359 -9.2633359 -0.0041474866 -0.0071311216 0.00150143 -0.0068127683 -9.2633359 0 66300 -9.2633359 -9.2633359 0.00053812224 0.00043981728 0.00094759998 0.00022694947 -9.2633359 0 66358 -9.2633359 -9.2633359 2.0216375e-05 2.2419635e-05 4.8591367e-06 3.3370354e-05 -9.2633359 0 Loop time of 2.49305 on 1 procs for 662 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26254151895 -9.26333590813 -9.26333590813 Force two-norm initial, final = 0.100779 1.35564e-07 Force max component initial, final = 0.098748 8.85616e-08 Final line search alpha, max atom move = 1 8.85616e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.33 | 2.33 | 2.33 | 0.0 | 93.46 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 0.56 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 1.41 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.05 Other | | 0.1126 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 66358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66358 -9.2698092 -9.2698092 -12.808527 -0.92876439 0.85244315 -38.349261 -9.2698092 0 66400 -9.270653 -9.270653 -4.0077491 -10.765082 1.4598505 -2.7180161 -9.270653 0 66500 -9.2707079 -9.2707079 0.079367483 0.14121096 0.14449022 -0.047598736 -9.2707079 0 66600 -9.2707095 -9.2707095 0.033600834 0.083625691 0.056207909 -0.039031097 -9.2707095 0 66700 -9.2707096 -9.2707096 -0.046811134 -0.041799116 -0.077553485 -0.021080803 -9.2707096 0 66800 -9.2707097 -9.2707097 -0.0032487311 0.0033987807 0.0011833416 -0.014328316 -9.2707097 0 66900 -9.2707097 -9.2707097 -0.013020598 -0.011774645 -0.020838923 -0.0064482257 -9.2707097 0 67000 -9.2707097 -9.2707097 -0.0005728478 0.0025708461 -0.010023217 0.005733828 -9.2707097 0 67100 -9.2707097 -9.2707097 0.00025779114 -0.00026965491 -0.00044108128 0.0014841096 -9.2707097 0 67200 -9.2707097 -9.2707097 -0.00018178995 -0.00056418952 -0.00029517364 0.00031399331 -9.2707097 0 67252 -9.2707097 -9.2707097 4.8146095e-05 1.1972001e-05 7.5391917e-05 5.7074367e-05 -9.2707097 0 Loop time of 4.30876 on 1 procs for 894 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26980916294 -9.27070966575 -9.27070966575 Force two-norm initial, final = 0.104 2.54291e-07 Force max component initial, final = 0.10171 1.99838e-07 Final line search alpha, max atom move = 1 1.99838e-07 Iterations, force evaluations = 894 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0009 | 4.0009 | 4.0009 | 0.0 | 92.85 Neigh | 0.050608 | 0.050608 | 0.050608 | 0.0 | 1.17 Comm | 0.053591 | 0.053591 | 0.053591 | 0.0 | 1.24 Output | 0.013861 | 0.013861 | 0.013861 | 0.0 | 0.32 Modify | 0.015981 | 0.015981 | 0.015981 | 0.0 | 0.37 Other | | 0.1738 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 67252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67252 -9.2776915 -9.2776915 -13.258162 -1.4167454 1.3445979 -39.702337 -9.2776915 0 67300 -9.2786415 -9.2786415 0.72608041 -0.488671 1.6579158 1.0089964 -9.2786415 0 67400 -9.2786601 -9.2786601 0.23627531 0.34279353 0.30603117 0.060001214 -9.2786601 0 67500 -9.2786711 -9.2786711 0.54381371 0.31303509 1.1240165 0.19438954 -9.2786711 0 67600 -9.2786739 -9.2786739 0.037866484 0.025817546 -0.079059412 0.16684132 -9.2786739 0 67700 -9.2786789 -9.2786789 -0.096048855 -0.064448176 -0.095534597 -0.12816379 -9.2786789 0 67800 -9.2786789 -9.2786789 -0.0027127453 0.00041565864 -0.00026973445 -0.00828416 -9.2786789 0 67900 -9.2786789 -9.2786789 0.00031549915 0.00043747533 0.0011389532 -0.00062993107 -9.2786789 0 68000 -9.2786789 -9.2786789 -0.000221952 -0.00017240767 -0.00019480279 -0.00029864554 -9.2786789 0 68023 -9.2786789 -9.2786789 -4.641396e-05 -4.0298625e-05 -2.7082968e-05 -7.1860287e-05 -9.2786789 0 Loop time of 3.41397 on 1 procs for 771 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 = -9.2776914853 -9.27867890376 -9.27867890376 Force two-norm initial, final = 0.107751 2.63789e-07 Force max component initial, final = 0.105232 1.90483e-07 Final line search alpha, max atom move = 1 1.90483e-07 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2032 | 3.2032 | 3.2032 | 0.0 | 93.83 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.67 Comm | 0.085787 | 0.085787 | 0.085787 | 0.0 | 2.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.03 Other | | 0.1007 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 68023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68023 -9.285776 -9.285776 -13.622957 -3.7876703 2.1338476 -39.215049 -9.285776 0 68100 -9.2867249 -9.2867249 1.118469 0.74452548 0.89306189 1.7178195 -9.2867249 0 68200 -9.2867567 -9.2867567 -0.019304294 -0.053027645 -0.1938147 0.18892946 -9.2867567 0 68300 -9.2867572 -9.2867572 0.00039116772 0.13237738 -0.10166131 -0.029542562 -9.2867572 0 68400 -9.2867581 -9.2867581 -0.0094760833 0.023088426 -0.11799832 0.066481645 -9.2867581 0 68483 -9.2867582 -9.2867582 0.00026381929 0.00014727444 0.0001960099 0.00044817351 -9.2867582 0 Loop time of 1.8914 on 1 procs for 460 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 = -9.28577599576 -9.28675818395 -9.28675818395 Force two-norm initial, final = 0.106949 2.45519e-06 Force max component initial, final = 0.103875 1.18727e-06 Final line search alpha, max atom move = 1 1.18727e-06 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 92.11 Neigh | 0.048777 | 0.048777 | 0.048777 | 0.0 | 2.58 Comm | 0.031813 | 0.031813 | 0.031813 | 0.0 | 1.68 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.06783 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 46 Dangerous builds = 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 : 68483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68483 -9.2934229 -9.2934229 -12.646729 -5.7909139 3.525745 -35.675019 -9.2934229 0 68500 -9.2941213 -9.2941213 3.8101902 1.971925 -5.9301154 15.388761 -9.2941213 0 68600 -9.2942475 -9.2942475 -0.85148914 -1.1601634 -1.4444966 0.050192532 -9.2942475 0 68700 -9.2942502 -9.2942502 -0.30821784 -0.19335066 -0.22677101 -0.50453186 -9.2942502 0 68800 -9.2942532 -9.2942532 -0.18580869 -0.079763065 -0.22644252 -0.25122048 -9.2942532 0 68900 -9.2942578 -9.2942578 0.012017942 0.38149286 -0.45067222 0.10523318 -9.2942578 0 69000 -9.2942589 -9.2942589 -0.065965105 -0.14557598 -0.18330592 0.13098659 -9.2942589 0 69100 -9.2942594 -9.2942594 -0.01570667 0.078527387 -0.087765226 -0.03788217 -9.2942594 0 69200 -9.2942598 -9.2942598 -0.0038727127 0.0097198107 -0.021998207 0.00066025788 -9.2942598 0 69300 -9.2942598 -9.2942598 0.001895859 0.00093749748 0.002188869 0.0025612105 -9.2942598 0 69400 -9.2942598 -9.2942598 3.1934771e-05 5.5386942e-05 4.0349315e-05 6.8057447e-08 -9.2942598 0 69500 -9.2942598 -9.2942598 4.671872e-09 5.3716638e-08 -1.665876e-08 -2.3042261e-08 -9.2942598 0 69519 -9.2942598 -9.2942598 1.0602959e-07 1.7595944e-07 -2.865176e-08 1.707811e-07 -9.2942598 0 Loop time of 3.37755 on 1 procs for 1036 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 = -9.29342285472 -9.29425984926 -9.29425984926 Force two-norm initial, final = 0.0984038 6.56612e-10 Force max component initial, final = 0.094441 4.65517e-10 Final line search alpha, max atom move = 1 4.65517e-10 Iterations, force evaluations = 1036 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1333 | 3.1333 | 3.1333 | 0.0 | 92.77 Neigh | 0.032996 | 0.032996 | 0.032996 | 0.0 | 0.98 Comm | 0.031729 | 0.031729 | 0.031729 | 0.0 | 0.94 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.017652 | 0.017652 | 0.017652 | 0.0 | 0.52 Other | | 0.1616 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 38 Dangerous builds = 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 : 69519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69519 -9.299765 -9.299765 -10.651266 -8.0940777 4.8229021 -28.682622 -9.299765 0 69600 -9.3002843 -9.3002843 -0.051005613 -0.11090746 -0.084664771 0.042555389 -9.3002843 0 69700 -9.3002931 -9.3002931 0.068827374 0.059824026 -0.16076231 0.30742041 -9.3002931 0 69800 -9.3002934 -9.3002934 0.02910334 0.1116512 0.025080913 -0.049422089 -9.3002934 0 69900 -9.3002937 -9.3002937 -0.014941625 -0.06345537 -0.0040627042 0.0226932 -9.3002937 0 70000 -9.3002937 -9.3002937 -0.00091294381 0.00065963226 -0.0014075817 -0.001990882 -9.3002937 0 70100 -9.3002937 -9.3002937 0.00025320315 0.00024792751 0.00037257031 0.00013911162 -9.3002937 0 70103 -9.3002937 -9.3002937 0.00023985793 0.0008891526 8.6709539e-05 -0.00025628834 -9.3002937 0 Loop time of 2.6093 on 1 procs for 584 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 = -9.29976498183 -9.30029374063 -9.30029374063 Force two-norm initial, final = 0.0817052 2.50887e-06 Force max component initial, final = 0.0758876 2.35162e-06 Final line search alpha, max atom move = 1 2.35162e-06 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4214 | 2.4214 | 2.4214 | 0.0 | 92.80 Neigh | 0.038355 | 0.038355 | 0.038355 | 0.0 | 1.47 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.80 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.013323 | 0.013323 | 0.013323 | 0.0 | 0.51 Other | | 0.115 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 70103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70103 -9.3037997 -9.3037997 -6.5398717 -9.4516894 7.5670642 -17.73499 -9.3037997 0 70200 -9.3039942 -9.3039942 0.028651109 0.54775564 -0.56414079 0.10233849 -9.3039942 0 70300 -9.3039987 -9.3039987 -0.052297201 -0.15853625 0.16456276 -0.16291811 -9.3039987 0 70400 -9.3039999 -9.3039999 0.17389573 -0.046731736 0.28893471 0.27948422 -9.3039999 0 70500 -9.3040016 -9.3040016 0.049192687 0.039841934 0.037613339 0.070122789 -9.3040016 0 70600 -9.3040016 -9.3040016 0.0061070333 -0.0043095828 0.0089870381 0.013643645 -9.3040016 0 70700 -9.3040016 -9.3040016 -0.00013810368 -0.0020689183 0.00076638431 0.00088822295 -9.3040016 0 70800 -9.3040016 -9.3040016 -0.00037575962 -0.0002745059 -0.00038003889 -0.00047273409 -9.3040016 0 70829 -9.3040016 -9.3040016 2.3359899e-06 -4.0712541e-06 1.2102398e-06 9.8689841e-06 -9.3040016 0 Loop time of 3.08806 on 1 procs for 726 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30379966969 -9.30400157912 -9.30400157912 Force two-norm initial, final = 0.0578032 2.09944e-07 Force max component initial, final = 0.0469033 4.0224e-08 Final line search alpha, max atom move = 0.5 2.0112e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9172 | 2.9172 | 2.9172 | 0.0 | 94.47 Neigh | 0.0031888 | 0.0031888 | 0.0031888 | 0.0 | 0.10 Comm | 0.07122 | 0.07122 | 0.07122 | 0.0 | 2.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.09505 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 70829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70829 -9.3050519 -9.3050519 -2.2681577 -10.348047 8.853264 -5.3096901 -9.3050519 0 70900 -9.3050751 -9.3050751 0.24711857 0.046516269 0.54344213 0.15139733 -9.3050751 0 71000 -9.3050754 -9.3050754 0.05760014 -0.029105841 0.10885807 0.09304819 -9.3050754 0 71100 -9.3050755 -9.3050755 0.016422816 0.0053150631 0.061550073 -0.01759669 -9.3050755 0 71200 -9.3050755 -9.3050755 -0.0023784904 -0.0030300906 -0.0036540297 -0.00045135098 -9.3050755 0 71300 -9.3050755 -9.3050755 0.0011436987 -0.00081830739 0.0012093337 0.0030400697 -9.3050755 0 71400 -9.3050755 -9.3050755 4.5257374e-05 0.00012775112 0.00010549058 -9.7469578e-05 -9.3050755 0 71500 -9.3050755 -9.3050755 -9.3416365e-07 -4.8896771e-07 -1.2726033e-06 -1.04092e-06 -9.3050755 0 71541 -9.3050755 -9.3050755 1.3215925e-06 1.9799084e-06 1.1876025e-06 7.9726645e-07 -9.3050755 0 Loop time of 2.85393 on 1 procs for 712 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 = -9.30505186945 -9.30507548256 -9.30507548256 Force two-norm initial, final = 0.0387843 6.4848e-09 Force max component initial, final = 0.0273607 5.23587e-09 Final line search alpha, max atom move = 1 5.23587e-09 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6796 | 2.6796 | 2.6796 | 0.0 | 93.89 Neigh | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.05 Comm | 0.050512 | 0.050512 | 0.050512 | 0.0 | 1.77 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.017311 | 0.017311 | 0.017311 | 0.0 | 0.61 Other | | 0.1048 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71541 -9.3039037 -9.3039037 2.4907456 0.61758867 0.95880601 5.8958422 -9.3039037 0 71600 -9.3039233 -9.3039233 0.0565322 -0.020818055 0.010452778 0.17996188 -9.3039233 0 71700 -9.303924 -9.303924 0.020946827 0.031341688 0.019659011 0.011839781 -9.303924 0 71800 -9.303924 -9.303924 0.021962853 0.022717137 0.020770982 0.02240044 -9.303924 0 71900 -9.303924 -9.303924 -0.00032091159 -0.00092860422 -0.00033105266 0.0002969221 -9.303924 0 71932 -9.303924 -9.303924 -1.0117147e-05 4.7144796e-05 -9.7812546e-06 -6.7714984e-05 -9.303924 0 Loop time of 1.62334 on 1 procs for 391 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 = -9.30390365534 -9.30392400709 -9.30392400709 Force two-norm initial, final = 0.0162835 3.86283e-07 Force max component initial, final = 0.0155877 1.79025e-07 Final line search alpha, max atom move = 1 1.79025e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 95.28 Neigh | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 0.13 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 1.43 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.03 Other | | 0.05065 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 71932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71932 -9.3024283 -9.3024283 2.7647081 -8.7970916 9.6190008 7.4722152 -9.3024283 0 72000 -9.3024641 -9.3024641 0.099504578 -0.072943912 -0.50961315 0.88107079 -9.3024641 0 72100 -9.3024658 -9.3024658 0.031650128 0.16752046 -0.014011777 -0.058558304 -9.3024658 0 72200 -9.302466 -9.302466 -0.026600359 -0.032254275 0.0034209529 -0.050967755 -9.302466 0 72300 -9.3024661 -9.3024661 -0.0050680374 -0.012554548 -0.025911056 0.023261492 -9.3024661 0 72400 -9.3024661 -9.3024661 -3.7709826e-05 -3.9697746e-05 -0.00010369185 3.0260115e-05 -9.3024661 0 72500 -9.3024661 -9.3024661 -1.1687509e-06 -3.4281978e-06 -1.2250327e-05 1.2172272e-05 -9.3024661 0 72600 -9.3024661 -9.3024661 -4.4600967e-07 -3.8163384e-07 -1.031797e-06 7.5401883e-08 -9.3024661 0 72638 -9.3024661 -9.3024661 -2.4176398e-10 1.4171677e-08 -1.4122616e-08 -7.743532e-10 -9.3024661 0 Loop time of 2.97803 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30242830031 -9.30246606316 -9.30246606316 Force two-norm initial, final = 0.0399892 2.12387e-10 Force max component initial, final = 0.0254332 4.79722e-11 Final line search alpha, max atom move = 0.5 2.39861e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.829 | 2.829 | 2.829 | 0.0 | 94.99 Neigh | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.05 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 1.50 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.03 Other | | 0.1018 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using '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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72638 -9.2995476 -9.2995476 5.4678357 -8.4313437 10.200369 14.634482 -9.2995476 0 72700 -9.2996689 -9.2996689 0.60018292 0.24772242 0.68968708 0.86313925 -9.2996689 0 72800 -9.2996718 -9.2996718 -0.093006249 -0.11570615 -0.10589484 -0.057417763 -9.2996718 0 72900 -9.2996718 -9.2996718 0.050672095 0.0565948 0.046753437 0.048668048 -9.2996718 0 73000 -9.2996718 -9.2996718 -0.0074503379 -0.0089830982 -0.0063754014 -0.006992514 -9.2996718 0 73086 -9.2996718 -9.2996718 -5.5511348e-05 1.094873e-06 -4.3659766e-05 -0.00012396915 -9.2996718 0 Loop time of 2.0722 on 1 procs for 448 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29954757928 -9.29967179185 -9.29967179185 Force two-norm initial, final = 0.0529322 3.58778e-07 Force max component initial, final = 0.038698 3.27794e-07 Final line search alpha, max atom move = 1 3.27794e-07 Iterations, force evaluations = 448 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9008 | 1.9008 | 1.9008 | 0.0 | 91.73 Neigh | 0.0055525 | 0.0055525 | 0.0055525 | 0.0 | 0.27 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 0.70 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.1504 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 73086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73086 -9.2961453 -9.2961453 6.6405536 -7.060836 9.2942116 17.688285 -9.2961453 0 73100 -9.2962854 -9.2962854 -0.42928644 -1.0347347 0.024806857 -0.27793146 -9.2962854 0 73200 -9.2963178 -9.2963178 0.39034577 0.80741635 0.082578885 0.28104207 -9.2963178 0 73300 -9.2963188 -9.2963188 -0.11443855 -0.10855685 -0.1022173 -0.13254149 -9.2963188 0 73400 -9.2963188 -9.2963188 -0.0085509257 0.0081230808 0.0072206266 -0.040996485 -9.2963188 0 73500 -9.2963188 -9.2963188 0.00059932507 0.00050164565 0.0015171012 -0.00022077161 -9.2963188 0 73600 -9.2963188 -9.2963188 -0.0039506731 -0.0033182707 -0.0038398083 -0.0046939402 -9.2963188 0 73700 -9.2963188 -9.2963188 -1.5025232e-06 2.8059811e-05 -3.6629166e-05 4.0617853e-06 -9.2963188 0 73792 -9.2963188 -9.2963188 -1.7230693e-08 3.4944367e-06 2.3017317e-06 -5.8478606e-06 -9.2963188 0 Loop time of 2.17961 on 1 procs for 706 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 = -9.29614531802 -9.29631883691 -9.29631883691 Force two-norm initial, final = 0.0570648 3.83601e-08 Force max component initial, final = 0.0467818 1.54655e-08 Final line search alpha, max atom move = 0.5 7.73273e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0201 | 2.0201 | 2.0201 | 0.0 | 92.68 Neigh | 0.0050282 | 0.0050282 | 0.0050282 | 0.0 | 0.23 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 1.71 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.05 Other | | 0.1159 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 73792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73792 -9.2928435 -9.2928435 6.5788441 -5.626868 7.8686007 17.494799 -9.2928435 0 73800 -9.2929588 -9.2929588 -0.58837498 -0.26649078 -0.83870918 -0.65992496 -9.2929588 0 73900 -9.2930093 -9.2930093 0.11716464 0.00020246282 0.098973911 0.25231755 -9.2930093 0 74000 -9.2930097 -9.2930097 0.015451712 0.10011664 0.022992089 -0.076753598 -9.2930097 0 74100 -9.2930098 -9.2930098 -0.011255696 0.02399379 -0.056618129 -0.0011427488 -9.2930098 0 74200 -9.2930099 -9.2930099 0.0035024872 -0.0045912301 0.0051706303 0.0099280615 -9.2930099 0 74300 -9.2930099 -9.2930099 0.0013810749 0.00071919475 0.00037056039 0.0030534695 -9.2930099 0 74400 -9.2930099 -9.2930099 0.00015465335 0.00015801968 4.8549606e-05 0.00025739077 -9.2930099 0 74492 -9.2930099 -9.2930099 4.8806726e-05 6.9565645e-05 -7.9374056e-06 8.479194e-05 -9.2930099 0 Loop time of 2.11358 on 1 procs for 700 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 = -9.29284349097 -9.29300993556 -9.29300993556 Force two-norm initial, final = 0.0539199 2.96258e-07 Force max component initial, final = 0.0462804 2.24296e-07 Final line search alpha, max atom move = 1 2.24296e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9846 | 1.9846 | 1.9846 | 0.0 | 93.90 Neigh | 0.004396 | 0.004396 | 0.004396 | 0.0 | 0.21 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.97 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.103 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74492 -9.2900051 -9.2900051 6.6465381 -4.2333325 6.2106479 17.962299 -9.2900051 0 74500 -9.2900969 -9.2900969 -0.63432886 0.075540024 -0.94740573 -1.0311209 -9.2900969 0 74600 -9.290144 -9.290144 -0.084783602 -0.93639128 0.7874402 -0.10539973 -9.290144 0 74700 -9.2901464 -9.2901464 -0.081159803 -0.18835176 -0.16529741 0.11016975 -9.2901464 0 74800 -9.2901465 -9.2901465 0.009664147 0.0085147778 0.0078383383 0.012639325 -9.2901465 0 74900 -9.2901465 -9.2901465 -0.0022528074 -0.002697258 -0.0015430265 -0.0025181377 -9.2901465 0 74993 -9.2901465 -9.2901465 0.00011466892 9.617033e-05 0.00016413403 8.3702388e-05 -9.2901465 0 Loop time of 1.78781 on 1 procs for 501 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29000511947 -9.29014646799 -9.29014646799 Force two-norm initial, final = 0.0523431 5.50626e-07 Force max component initial, final = 0.0475279 4.34382e-07 Final line search alpha, max atom move = 1 4.34382e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6567 | 1.6567 | 1.6567 | 0.0 | 92.67 Neigh | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.12 Comm | 0.055425 | 0.055425 | 0.055425 | 0.0 | 3.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.07256 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 74993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74993 -9.2878592 -9.2878592 4.0363387 -3.4453342 4.1325803 11.42177 -9.2878592 0 75000 -9.287908 -9.287908 0.8944373 0.53119697 1.0238373 1.1282777 -9.287908 0 75100 -9.2879295 -9.2879295 -0.019019245 -0.022981858 -0.029248495 -0.0048273809 -9.2879295 0 75200 -9.28793 -9.28793 0.061077631 0.051732994 0.050879945 0.080619953 -9.28793 0 75300 -9.28793 -9.28793 -0.05659545 -0.077928076 -0.11804527 0.026186994 -9.28793 0 75400 -9.2879301 -9.2879301 0.0023698957 0.0018109578 0.0052703341 2.8395271e-05 -9.2879301 0 75500 -9.2879301 -9.2879301 -0.00037007571 -7.2473825e-05 -0.00087579836 -0.00016195494 -9.2879301 0 75600 -9.2879301 -9.2879301 -1.1202848e-05 1.705278e-05 -4.1388216e-05 -9.2731078e-06 -9.2879301 0 75653 -9.2879301 -9.2879301 4.5337974e-06 -2.4921916e-06 1.1313121e-05 4.780463e-06 -9.2879301 0 Loop time of 2.87454 on 1 procs for 660 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28785917637 -9.28793007492 -9.28793007492 Force two-norm initial, final = 0.0340927 4.89965e-08 Force max component initial, final = 0.0302289 2.9945e-08 Final line search alpha, max atom move = 1 2.9945e-08 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7194 | 2.7194 | 2.7194 | 0.0 | 94.60 Neigh | 0.0030885 | 0.0030885 | 0.0030885 | 0.0 | 0.11 Comm | 0.061693 | 0.061693 | 0.061693 | 0.0 | 2.15 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.03 Other | | 0.08911 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75653 -9.2864556 -9.2864556 2.7838515 -1.7655619 2.7550566 7.3620599 -9.2864556 0 75700 -9.2864842 -9.2864842 0.023908706 -0.028000015 0.08748704 0.012239092 -9.2864842 0 75800 -9.286485 -9.286485 0.037111217 0.15580565 -0.030520995 -0.013951006 -9.286485 0 75900 -9.2864851 -9.2864851 0.01090243 0.0056057583 -0.0085332376 0.035634769 -9.2864851 0 76000 -9.2864851 -9.2864851 0.0084578301 -0.01858487 0.030888154 0.013070206 -9.2864851 0 76100 -9.2864851 -9.2864851 -0.00025602417 0.0056267623 -0.003332604 -0.0030622307 -9.2864851 0 76200 -9.2864851 -9.2864851 0.00067233032 0.0011754285 0.00042546631 0.00041609608 -9.2864851 0 76300 -9.2864851 -9.2864851 4.965012e-05 0.00025924414 -0.00044094641 0.00033065263 -9.2864851 0 76304 -9.2864851 -9.2864851 5.5802904e-05 6.506721e-05 -6.361461e-05 0.00016595611 -9.2864851 0 Loop time of 2.78942 on 1 procs for 651 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 = -9.28645560028 -9.28648512397 -9.28648512397 Force two-norm initial, final = 0.0217596 5.47128e-07 Force max component initial, final = 0.0194873 4.39279e-07 Final line search alpha, max atom move = 1 4.39279e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5361 | 2.5361 | 2.5361 | 0.0 | 90.92 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.62 Comm | 0.084719 | 0.084719 | 0.084719 | 0.0 | 3.04 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.03 Other | | 0.1502 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76304 -9.2858474 -9.2858474 0.82313714 -1.1094469 0.74967315 2.8291851 -9.2858474 0 76400 -9.2858518 -9.2858518 -0.0022778305 -0.0029586896 -0.023393371 0.019518569 -9.2858518 0 76500 -9.2858518 -9.2858518 0.0050289171 0.009871967 0.01299209 -0.007777305 -9.2858518 0 76600 -9.2858518 -9.2858518 0.0008138329 0.0012923743 0.00060878819 0.00054033616 -9.2858518 0 76700 -9.2858518 -9.2858518 -7.1751439e-07 2.210765e-05 1.2855516e-05 -3.711571e-05 -9.2858518 0 76800 -9.2858518 -9.2858518 -1.0353376e-06 -2.9587288e-06 1.4515129e-06 -1.5987969e-06 -9.2858518 0 76900 -9.2858518 -9.2858518 -2.6463077e-09 -3.1628155e-09 -1.5463082e-09 -3.2297995e-09 -9.2858518 0 77000 -9.2858518 -9.2858518 -6.4445641e-10 -6.2398557e-10 1.2563566e-09 -2.5657403e-09 -9.2858518 0 77029 -9.2858518 -9.2858518 2.0186621e-10 -2.248035e-10 2.4007281e-10 5.9032931e-10 -9.2858518 0 Loop time of 3.04628 on 1 procs for 725 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 = -9.2858474268 -9.28585176139 -9.28585176139 Force two-norm initial, final = 0.00844489 1.87241e-12 Force max component initial, final = 0.00748961 1.56274e-12 Final line search alpha, max atom move = 1 1.56274e-12 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8257 | 2.8257 | 2.8257 | 0.0 | 92.76 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Comm | 0.04796 | 0.04796 | 0.04796 | 0.0 | 1.57 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.04 Other | | 0.1704 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77029 -9.2860717 -9.2860717 -0.22189875 0.87382429 -0.14621227 -1.3933083 -9.2860717 0 77100 -9.2860728 -9.2860728 0.010782848 0.025614868 0.027923016 -0.021189339 -9.2860728 0 77200 -9.2860728 -9.2860728 -0.00014742459 -0.00029383403 0.00010645908 -0.00025489882 -9.2860728 0 77229 -9.2860728 -9.2860728 -5.152865e-06 -3.9940756e-05 -1.2800918e-06 2.5762253e-05 -9.2860728 0 Loop time of 0.426843 on 1 procs for 200 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28607165152 -9.28607284385 -9.28607284385 Force two-norm initial, final = 0.00445649 2.3968e-07 Force max component initial, final = 0.00368858 1.05735e-07 Final line search alpha, max atom move = 1 1.05735e-07 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40209 | 0.40209 | 0.40209 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062058 | 0.0062058 | 0.0062058 | 0.0 | 1.45 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.07 Other | | 0.01816 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77229 -9.2871163 -9.2871163 -2.1394735 1.7797359 -2.4045796 -5.7935768 -9.2871163 0 77300 -9.2871366 -9.2871366 0.074090385 0.297727 0.46131555 -0.53677139 -9.2871366 0 77400 -9.287138 -9.287138 0.16282803 0.28275424 0.15750025 0.048229611 -9.287138 0 77500 -9.2871382 -9.2871382 -0.031390515 -0.038554081 0.016245045 -0.07186251 -9.2871382 0 77600 -9.2871382 -9.2871382 0.00020747103 -0.00090937425 0.00085261074 0.00067917661 -9.2871382 0 77700 -9.2871382 -9.2871382 -0.00022456742 -0.001273244 0.00063121582 -3.1674115e-05 -9.2871382 0 77800 -9.2871382 -9.2871382 3.3536144e-08 -1.1495362e-05 1.1899366e-05 -3.0339628e-07 -9.2871382 0 77900 -9.2871382 -9.2871382 -2.5444783e-08 -3.5498833e-08 5.5064909e-08 -9.5900424e-08 -9.2871382 0 78000 -9.2871382 -9.2871382 -7.7577229e-09 -1.6652592e-08 -1.1984173e-08 5.3635967e-09 -9.2871382 0 78090 -9.2871382 -9.2871382 -2.4716188e-10 -1.0978362e-10 -2.0210412e-10 -4.2959789e-10 -9.2871382 0 Loop time of 2.2127 on 1 procs for 861 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28711629355 -9.28713822986 -9.28713822986 Force two-norm initial, final = 0.017605 1.63947e-12 Force max component initial, final = 0.0153375 1.13729e-12 Final line search alpha, max atom move = 1 1.13729e-12 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0633 | 2.0633 | 2.0633 | 0.0 | 93.25 Neigh | 0.0034258 | 0.0034258 | 0.0034258 | 0.0 | 0.15 Comm | 0.026406 | 0.026406 | 0.026406 | 0.0 | 1.19 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.1181 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 78090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78090 -9.2889866 -9.2889866 -2.7133657 3.7064696 -3.0031807 -8.8433861 -9.2889866 0 78100 -9.2890284 -9.2890284 -2.5349938 -2.3801058 -4.2403496 -0.98452596 -9.2890284 0 78200 -9.2890372 -9.2890372 -0.026068694 -0.040624233 -0.024367193 -0.013214657 -9.2890372 0 78300 -9.2890372 -9.2890372 0.015131811 -0.00062216237 0.029838875 0.01617872 -9.2890372 0 78400 -9.2890372 -9.2890372 -0.00038728002 -0.0028729585 0.0030035991 -0.0012924806 -9.2890372 0 78500 -9.2890372 -9.2890372 -1.9532716e-05 -0.00047409031 8.7864448e-05 0.00032762772 -9.2890372 0 78600 -9.2890372 -9.2890372 -2.095451e-07 6.6850787e-06 1.2400317e-05 -1.9714031e-05 -9.2890372 0 78700 -9.2890372 -9.2890372 1.641953e-07 -2.268138e-06 -5.4411672e-06 8.2018911e-06 -9.2890372 0 78722 -9.2890372 -9.2890372 -3.9189057e-06 1.0812152e-06 -1.6800446e-05 3.9625134e-06 -9.2890372 0 Loop time of 2.00273 on 1 procs for 632 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 = -9.28898662904 -9.28903721339 -9.28903721339 Force two-norm initial, final = 0.0271857 4.60792e-08 Force max component initial, final = 0.0234089 4.44678e-08 Final line search alpha, max atom move = 1 4.44678e-08 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.844 | 1.844 | 1.844 | 0.0 | 92.07 Neigh | 0.0039754 | 0.0039754 | 0.0039754 | 0.0 | 0.20 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 1.54 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Other | | 0.1226 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 78722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78722 -9.2915361 -9.2915361 -4.2643203 4.3321125 -4.8712814 -12.253792 -9.2915361 0 78800 -9.2916313 -9.2916313 -0.43847421 -0.09315592 -1.4319296 0.20966289 -9.2916313 0 78900 -9.2916325 -9.2916325 -0.012995471 -0.052072354 -0.012454178 0.025540118 -9.2916325 0 79000 -9.2916326 -9.2916326 0.038906815 -0.0012549801 0.072358207 0.045617218 -9.2916326 0 79100 -9.2916326 -9.2916326 0.010927481 0.020634023 0.00040190222 0.011746517 -9.2916326 0 79200 -9.2916326 -9.2916326 0.0065058729 0.0058193689 0.0059705751 0.0077276746 -9.2916326 0 79300 -9.2916326 -9.2916326 0.0019650338 0.0010826914 0.0034091441 0.0014032659 -9.2916326 0 79400 -9.2916326 -9.2916326 0.001537061 0.0023188774 0.0011624042 0.0011299013 -9.2916326 0 79500 -9.2916326 -9.2916326 0.00084488163 0.0011388761 0.00099359816 0.00040217062 -9.2916326 0 79586 -9.2916326 -9.2916326 5.0568289e-05 7.1124768e-05 7.4542941e-05 6.0371572e-06 -9.2916326 0 Loop time of 2.55715 on 1 procs for 864 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 = -9.29153605803 -9.29163263339 -9.29163263339 Force two-norm initial, final = 0.0375288 2.7467e-07 Force max component initial, final = 0.0324329 1.97273e-07 Final line search alpha, max atom move = 1 1.97273e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3906 | 2.3906 | 2.3906 | 0.0 | 93.49 Neigh | 0.0051174 | 0.0051174 | 0.0051174 | 0.0 | 0.20 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 1.11 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.05 Other | | 0.1317 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79586 -9.2946206 -9.2946206 -6.3939134 4.4212347 -7.3306336 -16.272341 -9.2946206 0 79600 -9.294746 -9.294746 0.60595094 -0.1530632 1.1038578 0.86705817 -9.294746 0 79700 -9.2947744 -9.2947744 0.070790652 0.098909721 0.26288915 -0.14942691 -9.2947744 0 79800 -9.2947747 -9.2947747 -0.021816008 -0.058860913 -0.011925037 0.0053379249 -9.2947747 0 79900 -9.2947747 -9.2947747 0.001849658 -0.012001112 0.0023818518 0.015168234 -9.2947747 0 80000 -9.2947747 -9.2947747 -0.00029910269 -0.00024233342 -0.0002696019 -0.00038537276 -9.2947747 0 80100 -9.2947747 -9.2947747 0.00018309492 0.00018011267 0.0002632497 0.0001059224 -9.2947747 0 80115 -9.2947747 -9.2947747 -1.8955387e-05 -4.6063767e-05 -2.9547375e-05 1.8744982e-05 -9.2947747 0 Loop time of 2.46452 on 1 procs for 529 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29462061557 -9.29477471454 -9.29477471454 Force two-norm initial, final = 0.0495458 1.60818e-07 Force max component initial, final = 0.0430618 1.21856e-07 Final line search alpha, max atom move = 1 1.21856e-07 Iterations, force evaluations = 529 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2559 | 2.2559 | 2.2559 | 0.0 | 91.54 Neigh | 0.031611 | 0.031611 | 0.031611 | 0.0 | 1.28 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 1.90 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.1289 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 80115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80115 -9.2979768 -9.2979768 -6.7086851 4.9164847 -7.9515808 -17.090959 -9.2979768 0 80200 -9.2981479 -9.2981479 -0.11815032 -0.39579193 -0.066492216 0.10783318 -9.2981479 0 80300 -9.2981486 -9.2981486 -0.055578813 0.058279033 -0.13257823 -0.09243724 -9.2981486 0 80400 -9.298149 -9.298149 -0.041455036 -0.1184571 0.065771022 -0.071679028 -9.298149 0 80500 -9.2981493 -9.2981493 -0.033990189 -0.088916766 -0.056120599 0.043066797 -9.2981493 0 80600 -9.2981493 -9.2981493 -0.00039097019 -7.7989588e-05 -2.7004546e-05 -0.0010679164 -9.2981493 0 80674 -9.2981493 -9.2981493 -0.00014320465 -0.00023848511 -0.00033980117 0.00014867234 -9.2981493 0 Loop time of 2.68677 on 1 procs for 559 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29797682051 -9.2981493017 -9.2981493017 Force two-norm initial, final = 0.0524773 1.17655e-06 Force max component initial, final = 0.0452172 8.98869e-07 Final line search alpha, max atom move = 1 8.98869e-07 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5276 | 2.5276 | 2.5276 | 0.0 | 94.07 Neigh | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.80 Comm | 0.048952 | 0.048952 | 0.048952 | 0.0 | 1.82 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.04 Other | | 0.08755 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 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 : 80674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80674 -9.3010214 -9.3010214 -5.42079 7.3204266 -9.0469662 -14.53583 -9.3010214 0 80700 -9.301143 -9.301143 0.4204902 -1.3153901 2.2066013 0.37025936 -9.301143 0 80800 -9.3011555 -9.3011555 0.00076317679 0.012083321 0.01322463 -0.02301842 -9.3011555 0 80900 -9.3011556 -9.3011556 -0.062370008 -0.11448719 -0.089088792 0.016465956 -9.3011556 0 81000 -9.3011556 -9.3011556 0.00035740222 0.00093452975 0.00041243829 -0.00027476137 -9.3011556 0 81100 -9.3011556 -9.3011556 -0.00037961064 -0.0021657331 -0.00024512648 0.0012720277 -9.3011556 0 81137 -9.3011556 -9.3011556 -9.4207603e-05 -0.00011227221 -6.3805088e-05 -0.00010654551 -9.3011556 0 Loop time of 2.27289 on 1 procs for 463 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 = -9.3010213691 -9.30115558392 -9.30115558392 Force two-norm initial, final = 0.0500293 4.84846e-07 Force max component initial, final = 0.0384475 2.96838e-07 Final line search alpha, max atom move = 1 2.96838e-07 Iterations, force evaluations = 463 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1515 | 2.1515 | 2.1515 | 0.0 | 94.66 Neigh | 0.004813 | 0.004813 | 0.004813 | 0.0 | 0.21 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 0.76 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.04 Other | | 0.09825 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81137 -9.3029936 -9.3029936 -3.429851 7.9958784 -9.0212142 -9.2642171 -9.3029936 0 81200 -9.3030498 -9.3030498 -0.20019803 -0.35320231 0.17266563 -0.4200574 -9.3030498 0 81300 -9.3030511 -9.3030511 -0.095279376 -0.10813577 -0.084417695 -0.093284662 -9.3030511 0 81400 -9.3030512 -9.3030512 0.015185806 0.022030825 0.010514045 0.013012549 -9.3030512 0 81500 -9.3030512 -9.3030512 -0.0021120683 0.0031541523 -0.00541847 -0.0040718874 -9.3030512 0 81600 -9.3030512 -9.3030512 0.0010018997 0.0054787951 0.00037262605 -0.0028457219 -9.3030512 0 81700 -9.3030512 -9.3030512 -0.0003787466 -5.1897381e-05 -0.000332637 -0.00075170541 -9.3030512 0 81800 -9.3030512 -9.3030512 -1.48032e-06 -9.8845537e-06 1.7608399e-05 -1.2164805e-05 -9.3030512 0 81867 -9.3030512 -9.3030512 3.6363931e-06 -3.4056078e-07 2.2130915e-05 -1.0881175e-05 -9.3030512 0 Loop time of 3.49344 on 1 procs for 730 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 = -9.3029935934 -9.30305120355 -9.30305120355 Force two-norm initial, final = 0.0405988 7.45937e-08 Force max component initial, final = 0.0244992 5.85297e-08 Final line search alpha, max atom move = 1 5.85297e-08 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1897 | 3.1897 | 3.1897 | 0.0 | 91.31 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.54 Comm | 0.05746 | 0.05746 | 0.05746 | 0.0 | 1.64 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.04 Other | | 0.2258 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81867 -9.3029956 -9.3029956 0.13893264 9.7016691 -9.5616661 0.27679494 -9.3029956 0 81900 -9.3030021 -9.3030021 -0.022754704 -0.03654377 -0.0064204846 -0.025299859 -9.3030021 0 82000 -9.3030021 -9.3030021 -6.3723389e-05 7.3900367e-06 -0.00010550318 -9.3057024e-05 -9.3030021 0 82100 -9.3030021 -9.3030021 -4.0765858e-06 -1.7485779e-06 -6.0424727e-06 -4.4387069e-06 -9.3030021 0 82121 -9.3030021 -9.3030021 7.3756803e-08 1.3010712e-07 -4.5585935e-09 9.5721885e-08 -9.3030021 0 Loop time of 1.193 on 1 procs for 254 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3029955584 -9.30300210929 -9.30300210929 Force two-norm initial, final = 0.0360256 8.70834e-10 Force max component initial, final = 0.0256529 3.43939e-10 Final line search alpha, max atom move = 1 3.43939e-10 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084252 | 0.0084252 | 0.0084252 | 0.0 | 0.71 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.03 Other | | 0.03817 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82121 -9.3002853 -9.3002853 5.0551686 10.139665 -8.5508686 13.57671 -9.3002853 0 82200 -9.3003894 -9.3003894 -0.24169539 -0.22139969 -0.44300394 -0.060682541 -9.3003894 0 82300 -9.300393 -9.300393 0.046120599 0.043593316 -0.14678135 0.24154984 -9.300393 0 82400 -9.3003944 -9.3003944 0.0079998534 0.07477683 -0.019749593 -0.031027676 -9.3003944 0 82500 -9.3003945 -9.3003945 0.0019579771 0.0015670105 0.0024502523 0.0018566685 -9.3003945 0 82600 -9.3003945 -9.3003945 -2.2701436e-05 -0.0001547523 0.0002648073 -0.00017815931 -9.3003945 0 82690 -9.3003945 -9.3003945 -0.00016624328 -0.00016751063 -0.00021466609 -0.00011655313 -9.3003945 0 Loop time of 2.48608 on 1 procs for 569 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 = -9.30028531136 -9.30039449283 -9.30039449283 Force two-norm initial, final = 0.0508691 7.84024e-07 Force max component initial, final = 0.0358993 5.67849e-07 Final line search alpha, max atom move = 1 5.67849e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3711 | 2.3711 | 2.3711 | 0.0 | 95.37 Neigh | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 0.11 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 0.79 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.04 Other | | 0.09155 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82690 -9.2948524 -9.2948524 10.27319 9.5168377 -6.8165037 28.119236 -9.2948524 0 82700 -9.2951672 -9.2951672 -5.5948998 -6.2510837 -17.763196 7.2295805 -9.2951672 0 82800 -9.2952706 -9.2952706 0.28089286 0.56846861 0.40973913 -0.13552916 -9.2952706 0 82900 -9.2952742 -9.2952742 -0.0091814919 0.16553891 0.052600841 -0.24568422 -9.2952742 0 83000 -9.2952745 -9.2952745 0.0074691612 0.0024572647 0.003427229 0.01652299 -9.2952745 0 83100 -9.2952745 -9.2952745 -0.00041052788 -0.00096098111 -0.00085378751 0.00058318499 -9.2952745 0 83200 -9.2952745 -9.2952745 -1.986858e-05 -2.0257472e-05 -2.6066064e-05 -1.3282204e-05 -9.2952745 0 83300 -9.2952745 -9.2952745 -7.8573197e-08 -4.2724979e-08 -6.7313245e-08 -1.2568137e-07 -9.2952745 0 83389 -9.2952745 -9.2952745 -4.7481169e-09 -8.2187683e-09 -8.1017767e-09 2.0761943e-09 -9.2952745 0 Loop time of 2.94505 on 1 procs for 699 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 = -9.29485237569 -9.29527449519 -9.29527449519 Force two-norm initial, final = 0.0823452 3.10953e-11 Force max component initial, final = 0.0743649 2.17413e-11 Final line search alpha, max atom move = 1 2.17413e-11 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7564 | 2.7564 | 2.7564 | 0.0 | 93.59 Neigh | 0.0091119 | 0.0091119 | 0.0091119 | 0.0 | 0.31 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 0.88 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.04 Other | | 0.152 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83389 -9.2875368 -9.2875368 15.359044 9.0882757 -4.2624978 41.251353 -9.2875368 0 83400 -9.2881938 -9.2881938 3.80583 -7.4189222 -1.6982063 20.534618 -9.2881938 0 83500 -9.2883693 -9.2883693 -0.31375328 -0.15782596 -0.2341137 -0.54932018 -9.2883693 0 83600 -9.2883701 -9.2883701 -0.013825302 -0.020682877 -0.00093414262 -0.019858886 -9.2883701 0 83700 -9.2883702 -9.2883702 0.0013416047 0.00059435586 0.0032668402 0.00016361813 -9.2883702 0 83800 -9.2883702 -9.2883702 -0.00077099387 -0.0030099764 0.0016239498 -0.00092695508 -9.2883702 0 83900 -9.2883702 -9.2883702 -1.3381697e-05 -5.0408412e-05 1.379318e-05 -3.5298602e-06 -9.2883702 0 83944 -9.2883702 -9.2883702 -7.8881562e-06 6.671204e-05 -5.1347809e-05 -3.9028699e-05 -9.2883702 0 Loop time of 2.64341 on 1 procs for 555 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 = -9.28753682444 -9.28837016533 -9.28837016533 Force two-norm initial, final = 0.114944 2.49739e-07 Force max component initial, final = 0.109131 1.76581e-07 Final line search alpha, max atom move = 1 1.76581e-07 Iterations, force evaluations = 555 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4295 | 2.4295 | 2.4295 | 0.0 | 91.91 Neigh | 0.051586 | 0.051586 | 0.051586 | 0.0 | 1.95 Comm | 0.05979 | 0.05979 | 0.05979 | 0.0 | 2.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.1014 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 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 : 83944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83944 -9.2795323 -9.2795323 17.282343 5.7728975 -2.407362 48.481494 -9.2795323 0 84000 -9.2806067 -9.2806067 0.34556263 0.27212392 0.41614803 0.34841596 -9.2806067 0 84100 -9.2806275 -9.2806275 -0.673195 -0.19998947 -0.64735836 -1.1722372 -9.2806275 0 84200 -9.2806314 -9.2806314 -0.14458673 0.0056818677 -0.037090598 -0.40235146 -9.2806314 0 84300 -9.280632 -9.280632 -0.0047609185 0.0037348348 0.0066155825 -0.024633173 -9.280632 0 84400 -9.2806321 -9.2806321 -0.0014817033 -0.0017487558 0.0009214489 -0.0036178029 -9.2806321 0 84500 -9.2806321 -9.2806321 -0.0007985259 -0.00097122613 -0.00058783376 -0.00083651781 -9.2806321 0 84557 -9.2806321 -9.2806321 1.4823879e-05 -0.00014001157 0.00018777508 -3.2918789e-06 -9.2806321 0 Loop time of 2.88651 on 1 procs for 613 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27953225195 -9.28063211582 -9.28063211582 Force two-norm initial, final = 0.132462 6.45077e-07 Force max component initial, final = 0.128325 4.97318e-07 Final line search alpha, max atom move = 1 4.97318e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7308 | 2.7308 | 2.7308 | 0.0 | 94.61 Neigh | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.82 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 0.78 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.1084 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 84557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84557 -9.2716406 -9.2716406 16.211286 1.7429357 -2.256407 49.147329 -9.2716406 0 84600 -9.2726965 -9.2726965 -2.9912679 -1.7426115 3.4148164 -10.646009 -9.2726965 0 84700 -9.2727647 -9.2727647 -0.032800667 0.48350935 -1.0120549 0.43014359 -9.2727647 0 84800 -9.272771 -9.272771 0.1410013 0.31540355 0.1829602 -0.07535987 -9.272771 0 84900 -9.2727712 -9.2727712 -0.11520451 -0.048547505 -0.055100212 -0.24196582 -9.2727712 0 85000 -9.2727714 -9.2727714 0.099963805 0.11491244 0.10054232 0.084436658 -9.2727714 0 85100 -9.2727714 -9.2727714 0.013119071 -0.01616776 0.020962045 0.034562928 -9.2727714 0 85200 -9.2727714 -9.2727714 -4.9035918e-05 7.0040004e-05 -0.00017484959 -4.2298166e-05 -9.2727714 0 85300 -9.2727714 -9.2727714 -3.36964e-06 -5.3342869e-05 4.1028889e-05 2.2050603e-06 -9.2727714 0 85364 -9.2727714 -9.2727714 -2.4728321e-07 -2.2643314e-06 5.0858702e-07 1.0138948e-06 -9.2727714 0 Loop time of 3.44428 on 1 procs for 807 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27164063162 -9.2727714139 -9.2727714139 Force two-norm initial, final = 0.133573 8.27058e-09 Force max component initial, final = 0.130165 6.0015e-09 Final line search alpha, max atom move = 1 6.0015e-09 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2317 | 3.2317 | 3.2317 | 0.0 | 93.83 Neigh | 0.018338 | 0.018338 | 0.018338 | 0.0 | 0.53 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 1.33 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.04 Other | | 0.1469 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 85364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85364 -9.2643236 -9.2643236 16.70701 2.0077476 -0.98010067 49.093384 -9.2643236 0 85400 -9.2653431 -9.2653431 -3.0719694 -12.512773 0.092919522 3.2039457 -9.2653431 0 85500 -9.2654076 -9.2654076 -0.28589082 -0.49013864 -0.52886866 0.16133484 -9.2654076 0 85600 -9.2654092 -9.2654092 -0.11167497 0.25074808 -0.32937621 -0.25639679 -9.2654092 0 85700 -9.2654101 -9.2654101 0.092750866 -0.0048498561 0.071282308 0.21182015 -9.2654101 0 85800 -9.2654109 -9.2654109 -0.0043425333 0.028171604 -0.0023658347 -0.038833369 -9.2654109 0 85900 -9.2654109 -9.2654109 -0.00046269891 0.0026566773 0.0049504998 -0.0089952738 -9.2654109 0 86000 -9.2654109 -9.2654109 1.1794707e-06 0.00016942594 0.00056043704 -0.00072632457 -9.2654109 0 86028 -9.2654109 -9.2654109 -6.346705e-06 6.500008e-06 -6.376614e-06 -1.9163509e-05 -9.2654109 0 Loop time of 3.38218 on 1 procs for 664 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26432355886 -9.2654108977 -9.2654108977 Force two-norm initial, final = 0.133241 7.19147e-08 Force max component initial, final = 0.130102 5.07827e-08 Final line search alpha, max atom move = 1 5.07827e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1619 | 3.1619 | 3.1619 | 0.0 | 93.49 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 0.34 Comm | 0.057984 | 0.057984 | 0.057984 | 0.0 | 1.71 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.04 Other | | 0.1493 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 86028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86028 -9.2578758 -9.2578758 14.908509 -0.11323951 -0.64149966 45.480267 -9.2578758 0 86100 -9.2587868 -9.2587868 -0.073031739 -0.5299974 -0.037099466 0.34800164 -9.2587868 0 86200 -9.2588003 -9.2588003 0.01427784 0.077439446 0.0014725943 -0.03607852 -9.2588003 0 86300 -9.2588008 -9.2588008 0.070378657 0.080434742 -0.0057061941 0.13640742 -9.2588008 0 86400 -9.258801 -9.258801 -0.015304311 0.10811874 -0.052158748 -0.10187292 -9.258801 0 86500 -9.258801 -9.258801 -0.0017055197 -0.0018426394 -0.010747102 0.007473182 -9.258801 0 86600 -9.258801 -9.258801 0.00081744539 0.0018710367 0.0019547873 -0.0013734878 -9.258801 0 86678 -9.258801 -9.258801 -0.00031276195 -0.00015453758 -0.00072361706 -6.0131199e-05 -9.258801 0 Loop time of 3.39975 on 1 procs for 650 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 = -9.2578758266 -9.25880102502 -9.25880102502 Force two-norm initial, final = 0.123308 2.04286e-06 Force max component initial, final = 0.120603 1.91988e-06 Final line search alpha, max atom move = 1 1.91988e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1705 | 3.1705 | 3.1705 | 0.0 | 93.26 Neigh | 0.029801 | 0.029801 | 0.029801 | 0.0 | 0.88 Comm | 0.049013 | 0.049013 | 0.049013 | 0.0 | 1.44 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.04 Other | | 0.149 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 86678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86678 -9.252277 -9.252277 12.508598 -1.7655111 -0.54437909 39.835684 -9.252277 0 86700 -9.2529159 -9.2529159 -0.46456543 -0.10749566 -0.88303733 -0.4031633 -9.2529159 0 86800 -9.2530012 -9.2530012 -0.0099705025 0.09254703 -0.053644609 -0.068813928 -9.2530012 0 86900 -9.2530014 -9.2530014 0.039890511 0.040547942 0.083144699 -0.0040211081 -9.2530014 0 87000 -9.2530015 -9.2530015 -0.0018791321 -0.055554636 0.056302834 -0.0063855937 -9.2530015 0 87100 -9.2530015 -9.2530015 -0.0055791988 -0.01845724 -0.00058828872 0.0023079321 -9.2530015 0 87200 -9.2530015 -9.2530015 -0.0064799389 -0.021870685 -0.0099476061 0.012378475 -9.2530015 0 87300 -9.2530015 -9.2530015 -0.00098222734 0.0029921162 -0.003870608 -0.0020681903 -9.2530015 0 87400 -9.2530015 -9.2530015 -0.001986923 0.0043285191 -0.0097339282 -0.00055535977 -9.2530015 0 87500 -9.2530015 -9.2530015 -0.002412065 -0.0017680522 0.00085343074 -0.0063215736 -9.2530015 0 87600 -9.2530015 -9.2530015 0.00030885473 0.00041905275 0.0014781313 -0.00097061981 -9.2530015 0 87700 -9.2530015 -9.2530015 0.00033917774 0.00030163715 0.00048517403 0.00023072202 -9.2530015 0 87735 -9.2530015 -9.2530015 -1.0578379e-07 -4.3144175e-07 4.3256987e-08 7.0833403e-08 -9.2530015 0 Loop time of 5.36892 on 1 procs for 1057 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25227704689 -9.25300153677 -9.25300153677 Force two-norm initial, final = 0.108174 1.17997e-07 Force max component initial, final = 0.105697 2.65402e-08 Final line search alpha, max atom move = 0.5 1.32701e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0487 | 5.0487 | 5.0487 | 0.0 | 94.04 Neigh | 0.0072589 | 0.0072589 | 0.0072589 | 0.0 | 0.14 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.83 Output | 0.0064278 | 0.0064278 | 0.0064278 | 0.0 | 0.12 Modify | 0.0035269 | 0.0035269 | 0.0035269 | 0.0 | 0.07 Other | | 0.2583 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 87735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87735 -9.247481 -9.247481 11.295374 -1.6025711 -0.057260308 35.545954 -9.247481 0 87800 -9.2480356 -9.2480356 0.72750606 0.68181982 -1.3612846 2.861983 -9.2480356 0 87900 -9.2480472 -9.2480472 0.30551238 0.54769787 0.20233748 0.1665018 -9.2480472 0 88000 -9.2480477 -9.2480477 -0.012551637 -0.015105813 -0.06222681 0.03967771 -9.2480477 0 88100 -9.2480478 -9.2480478 -0.075643071 -0.1571738 -0.038546884 -0.03120853 -9.2480478 0 88200 -9.2480478 -9.2480478 0.01391831 0.02551205 0.0015498598 0.014693021 -9.2480478 0 88300 -9.2480479 -9.2480479 -5.9918908e-05 0.0017764273 -0.004225029 0.0022688449 -9.2480479 0 88400 -9.2480479 -9.2480479 -0.00084962646 -9.5542867e-05 -0.001558825 -0.00089451151 -9.2480479 0 88500 -9.2480479 -9.2480479 -3.497687e-05 -4.638688e-05 -1.265113e-05 -4.58926e-05 -9.2480479 0 88591 -9.2480479 -9.2480479 -5.643144e-06 -5.1093825e-06 -6.452435e-06 -5.3676144e-06 -9.2480479 0 Loop time of 3.43288 on 1 procs for 856 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24748102153 -9.24804785489 -9.24804785489 Force two-norm initial, final = 0.0964481 2.75299e-08 Force max component initial, final = 0.0943645 1.71369e-08 Final line search alpha, max atom move = 1 1.71369e-08 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2204 | 3.2204 | 3.2204 | 0.0 | 93.81 Neigh | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.63 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 0.78 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.04 Other | | 0.1627 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 88591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88591 -9.2434902 -9.2434902 9.4571241 -1.7614135 0.026129651 30.106656 -9.2434902 0 88600 -9.2437747 -9.2437747 12.603003 17.764119 14.535257 5.5096343 -9.2437747 0 88700 -9.2438989 -9.2438989 -0.11825026 0.091221857 -0.22017465 -0.225798 -9.2438989 0 88800 -9.2439 -9.2439 -0.11931638 -0.069458476 -0.2007711 -0.087719568 -9.2439 0 88900 -9.2439002 -9.2439002 -0.035700708 -0.032244878 -0.060803934 -0.014053314 -9.2439002 0 89000 -9.2439005 -9.2439005 0.0055738378 0.0056118298 0.009769904 0.0013397796 -9.2439005 0 89100 -9.2439005 -9.2439005 -0.00094934851 0.0019777181 -0.020913001 0.016087237 -9.2439005 0 89200 -9.2439005 -9.2439005 -0.0094903576 -0.0051461857 -0.013445014 -0.009879873 -9.2439005 0 89300 -9.2439005 -9.2439005 1.1724163e-05 -0.0001071619 0.00031649929 -0.0001741649 -9.2439005 0 89303 -9.2439005 -9.2439005 4.5464796e-06 4.9023017e-06 3.5549257e-06 5.1822115e-06 -9.2439005 0 Loop time of 2.02688 on 1 procs for 712 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24349015068 -9.24390046073 -9.24390046073 Force two-norm initial, final = 0.081743 2.18173e-07 Force max component initial, final = 0.0799638 4.37527e-08 Final line search alpha, max atom move = 0.5 2.18764e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8628 | 1.8628 | 1.8628 | 0.0 | 91.91 Neigh | 0.0060737 | 0.0060737 | 0.0060737 | 0.0 | 0.30 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 2.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.05 Other | | 0.1055 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89303 -9.2402403 -9.2402403 7.6942006 -1.7036481 0.059100026 24.72715 -9.2402403 0 89400 -9.2405187 -9.2405187 -0.052209127 -0.11415422 -0.081638902 0.039165741 -9.2405187 0 89500 -9.2405203 -9.2405203 0.0017533215 0.027562129 0.0079563053 -0.03025847 -9.2405203 0 89600 -9.2405203 -9.2405203 0.005463671 0.022488826 -0.035574719 0.029476906 -9.2405203 0 89700 -9.2405203 -9.2405203 0.0014769348 0.0029057586 0.0021845896 -0.00065954379 -9.2405203 0 89800 -9.2405203 -9.2405203 -1.3621661e-05 -1.4178761e-05 -1.177199e-05 -1.4914231e-05 -9.2405203 0 89854 -9.2405203 -9.2405203 1.6444095e-06 1.0998677e-06 1.9519734e-06 1.8813873e-06 -9.2405203 0 Loop time of 1.95944 on 1 procs for 551 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24024025511 -9.24052031584 -9.24052031584 Force two-norm initial, final = 0.0671804 8.98901e-09 Force max component initial, final = 0.0657036 5.18834e-09 Final line search alpha, max atom move = 1 5.18834e-09 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8667 | 1.8667 | 1.8667 | 0.0 | 95.27 Neigh | 0.0096986 | 0.0096986 | 0.0096986 | 0.0 | 0.49 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 0.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.04 Other | | 0.06512 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89854 -9.2376869 -9.2376869 6.0258599 -1.4965241 0.063048086 19.511056 -9.2376869 0 89900 -9.2378589 -9.2378589 0.01603801 -0.20365044 0.20145594 0.050308524 -9.2378589 0 90000 -9.2378636 -9.2378636 -0.010468445 -0.020985503 -0.0013711607 -0.0090486699 -9.2378636 0 90100 -9.2378637 -9.2378637 0.021562013 0.010353984 0.058321463 -0.0039894094 -9.2378637 0 90200 -9.2378637 -9.2378637 -4.4787563e-06 0.0012049679 -0.0021037886 0.00088538452 -9.2378637 0 90229 -9.2378637 -9.2378637 -1.692349e-06 1.4819138e-05 -1.1313535e-05 -8.5826497e-06 -9.2378637 0 Loop time of 1.54003 on 1 procs for 375 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23768688452 -9.23786366338 -9.23786366338 Force two-norm initial, final = 0.0530391 3.06762e-07 Force max component initial, final = 0.0518622 7.02215e-08 Final line search alpha, max atom move = 0.5 3.51107e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 93.99 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 1.03 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 0.74 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.03 Other | | 0.06471 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 90229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90229 -9.2357912 -9.2357912 4.4517264 -1.1910412 0.050774774 14.495446 -9.2357912 0 90300 -9.2358892 -9.2358892 -0.1555302 -0.29003289 -0.03809914 -0.13845858 -9.2358892 0 90400 -9.23589 -9.23589 -0.027819696 0.046079676 -0.12863299 -0.00090577909 -9.23589 0 90500 -9.2358902 -9.2358902 -0.016518352 0.017762762 0.0065037834 -0.073821603 -9.2358902 0 90600 -9.2358902 -9.2358902 -0.00070353305 -0.0023627851 -0.0030046239 0.0032568099 -9.2358902 0 90700 -9.2358903 -9.2358903 0.0021930087 0.0010609973 0.00021533826 0.0053026905 -9.2358903 0 90800 -9.2358903 -9.2358903 -5.0332692e-06 2.3816045e-05 1.2005141e-05 -5.0920994e-05 -9.2358903 0 90808 -9.2358903 -9.2358903 -5.37172e-05 -7.0214118e-05 -5.9962831e-05 -3.0974653e-05 -9.2358903 0 Loop time of 1.90683 on 1 procs for 579 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 = -9.23579118948 -9.23589025137 -9.23589025137 Force two-norm initial, final = 0.039422 2.83282e-07 Force max component initial, final = 0.0385413 1.86733e-07 Final line search alpha, max atom move = 1 1.86733e-07 Iterations, force evaluations = 579 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8226 | 1.8226 | 1.8226 | 0.0 | 95.58 Neigh | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 0.17 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 1.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.04868 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 90808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90808 -9.2345226 -9.2345226 2.9616732 -0.82572385 0.02978283 9.6809607 -9.2345226 0 90900 -9.2345665 -9.2345665 -0.024274914 0.012424373 -0.042660097 -0.042589019 -9.2345665 0 91000 -9.2345672 -9.2345672 -0.0048543803 -0.0073624881 0.0055361274 -0.01273678 -9.2345672 0 91100 -9.2345674 -9.2345674 0.012135432 0.04418732 0.0032534529 -0.011034477 -9.2345674 0 91200 -9.2345675 -9.2345675 0.0028131084 0.0053576811 0.0095494977 -0.0064678534 -9.2345675 0 91300 -9.2345675 -9.2345675 -0.0046453688 -0.003001738 -0.0042418826 -0.0066924859 -9.2345675 0 91400 -9.2345675 -9.2345675 -0.00016785615 -0.00068217532 -0.0013808741 0.0015594809 -9.2345675 0 91412 -9.2345675 -9.2345675 -0.00034221148 -0.00024716081 -7.0708618e-05 -0.00070876501 -9.2345675 0 Loop time of 1.69922 on 1 procs for 604 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23452258061 -9.23456748983 -9.23456748983 Force two-norm initial, final = 0.0263357 2.01469e-06 Force max component initial, final = 0.0257459 1.88492e-06 Final line search alpha, max atom move = 1 1.88492e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6269 | 1.6269 | 1.6269 | 0.0 | 95.74 Neigh | 0.0032933 | 0.0032933 | 0.0032933 | 0.0 | 0.19 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 1.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.05101 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 91412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91412 -9.23386 -9.23386 1.5411025 -0.42987002 0.0045325337 5.0486451 -9.23386 0 91500 -9.2338724 -9.2338724 0.0004532601 0.0044187062 -0.014100774 0.011041848 -9.2338724 0 91600 -9.2338724 -9.2338724 0.0090824337 0.014643268 0.0051083005 0.0074957327 -9.2338724 0 91700 -9.2338724 -9.2338724 -0.0027783354 0.0027383014 -0.00044750632 -0.010625801 -9.2338724 0 91800 -9.2338724 -9.2338724 0.00034035776 -2.4803773e-05 0.0011774204 -0.00013154335 -9.2338724 0 91900 -9.2338724 -9.2338724 0.0001067968 0.0005628499 -0.00030664173 6.4182213e-05 -9.2338724 0 91958 -9.2338724 -9.2338724 -0.00016682378 0.00023164478 -0.00050793591 -0.00022418022 -9.2338724 0 Loop time of 2.48424 on 1 procs for 546 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23386000576 -9.23387243542 -9.23387243542 Force two-norm initial, final = 0.0137343 1.62464e-06 Force max component initial, final = 0.0134286 1.35112e-06 Final line search alpha, max atom move = 1 1.35112e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3018 | 2.3018 | 2.3018 | 0.0 | 92.66 Neigh | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.07 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 1.10 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.013307 | 0.013307 | 0.013307 | 0.0 | 0.54 Other | | 0.14 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91958 -9.2337925 -9.2337925 0.17479561 -0.02590812 -0.022830914 0.57312587 -9.2337925 0 92000 -9.2337927 -9.2337927 -0.010753208 -0.00099192 0.0043694406 -0.035637144 -9.2337927 0 92100 -9.2337927 -9.2337927 -0.0050603683 -0.004007354 -0.0040268034 -0.0071469475 -9.2337927 0 92200 -9.2337927 -9.2337927 -0.00067222301 -0.00071256577 -0.0010190948 -0.00028500849 -9.2337927 0 92300 -9.2337927 -9.2337927 -1.5390613e-06 -7.4532715e-06 -1.7431827e-05 2.0267915e-05 -9.2337927 0 92311 -9.2337927 -9.2337927 -9.4950675e-07 1.8369721e-05 -1.752875e-05 -3.6894913e-06 -9.2337927 0 Loop time of 1.77656 on 1 procs for 353 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23379250278 -9.23379266603 -9.23379266603 Force two-norm initial, final = 0.00155648 9.36981e-08 Force max component initial, final = 0.00152454 4.88647e-08 Final line search alpha, max atom move = 0.5 2.44323e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 0.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.03 Other | | 0.06338 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92311 -9.2343194 -9.2343194 -1.1536706 0.36534969 -0.049212365 -3.777149 -9.2343194 0 92400 -9.2343266 -9.2343266 0.075072091 0.043172319 0.12656096 0.055482991 -9.2343266 0 92500 -9.2343266 -9.2343266 0.014702143 0.029858635 0.0031219882 0.011125808 -9.2343266 0 92600 -9.2343266 -9.2343266 0.0035539741 -0.0017433336 0.0085129641 0.0038922916 -9.2343266 0 92677 -9.2343266 -9.2343266 -4.6999232e-05 3.1851988e-06 3.5309767e-05 -0.00017949266 -9.2343266 0 Loop time of 1.85643 on 1 procs for 366 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 = -9.23431939354 -9.2343266062 -9.2343266062 Force two-norm initial, final = 0.0102865 5.56978e-07 Force max component initial, final = 0.0100475 4.77462e-07 Final line search alpha, max atom move = 0.5 2.38731e-07 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 94.05 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.06 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 0.62 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.03 Other | | 0.09718 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92677 -9.2354503 -9.2354503 -2.4597019 0.72706236 -0.07442707 -8.031741 -9.2354503 0 92700 -9.2354793 -9.2354793 0.643904 -0.47657964 0.91141473 1.4968769 -9.2354793 0 92800 -9.2354834 -9.2354834 0.14168496 0.23527729 0.20718734 -0.017409751 -9.2354834 0 92900 -9.2354835 -9.2354835 -0.0096531759 -0.077925869 0.0067889239 0.042177418 -9.2354835 0 93000 -9.2354835 -9.2354835 -0.0036852146 0.0073953157 -0.032337349 0.013886389 -9.2354835 0 93100 -9.2354836 -9.2354836 -0.0011816876 0.00066460874 -0.010353627 0.0061439558 -9.2354836 0 93200 -9.2354836 -9.2354836 -0.0014562195 -0.001807776 -0.0017107087 -0.00085017384 -9.2354836 0 93300 -9.2354836 -9.2354836 -0.00018748399 -0.00016337072 3.3453702e-05 -0.00043253496 -9.2354836 0 93383 -9.2354836 -9.2354836 -3.3168457e-08 1.2098855e-07 -2.8613877e-07 6.5644844e-08 -9.2354836 0 Loop time of 3.02926 on 1 procs for 706 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 = -9.23545031278 -9.23548355297 -9.23548355297 Force two-norm initial, final = 0.0218603 6.36028e-08 Force max component initial, final = 0.0213637 1.34781e-08 Final line search alpha, max atom move = 0.5 6.73906e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9095 | 2.9095 | 2.9095 | 0.0 | 96.05 Neigh | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.07 Comm | 0.022515 | 0.022515 | 0.022515 | 0.0 | 0.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.04 Other | | 0.09389 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93383 -9.237205 -9.237205 -3.7567715 1.0412584 -0.096154727 -12.215418 -9.237205 0 93400 -9.2372711 -9.2372711 -0.36317928 -0.23952329 -0.33232964 -0.51768492 -9.2372711 0 93500 -9.2372828 -9.2372828 -0.12324537 -0.22263129 -0.10959763 -0.037507199 -9.2372828 0 93600 -9.237283 -9.237283 -0.054311878 -0.051439028 0.0068875301 -0.11838414 -9.237283 0 93700 -9.2372832 -9.2372832 0.10273066 0.11828277 0.12207277 0.067836446 -9.2372832 0 93800 -9.2372834 -9.2372834 0.0022895969 -0.0026792277 0.0058694171 0.0036786013 -9.2372834 0 93900 -9.2372834 -9.2372834 -3.9714891e-06 -0.00011413172 0.00023463933 -0.00013242207 -9.2372834 0 93983 -9.2372834 -9.2372834 1.9977737e-08 -4.0729486e-07 -3.2581035e-07 7.9303841e-07 -9.2372834 0 Loop time of 2.48529 on 1 procs for 600 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23720498586 -9.23728342883 -9.23728342883 Force two-norm initial, final = 0.0332316 3.44161e-09 Force max component initial, final = 0.0324876 2.10912e-09 Final line search alpha, max atom move = 1 2.10912e-09 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 89.51 Neigh | 0.017443 | 0.017443 | 0.017443 | 0.0 | 0.70 Comm | 0.064484 | 0.064484 | 0.064484 | 0.0 | 2.59 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.03 Other | | 0.1779 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 93983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93983 -9.2396127 -9.2396127 -5.056591 1.2883766 -0.11118686 -16.346963 -9.2396127 0 94000 -9.2397354 -9.2397354 -0.16057441 -0.4080337 -0.18994524 0.11625571 -9.2397354 0 94100 -9.2397559 -9.2397559 -0.081686295 -0.084462139 -0.081052006 -0.079544741 -9.2397559 0 94200 -9.2397561 -9.2397561 -6.936694e-05 0.0092803802 0.0064035057 -0.015891987 -9.2397561 0 94300 -9.2397561 -9.2397561 0.0021143683 0.0024928532 0.0022094182 0.0016408334 -9.2397561 0 94400 -9.2397561 -9.2397561 0.00012110251 8.1643817e-05 0.0002139197 6.774403e-05 -9.2397561 0 94402 -9.2397561 -9.2397561 -0.0003798644 -0.00031975997 -0.00079606228 -2.3770955e-05 -9.2397561 0 Loop time of 1.76939 on 1 procs for 419 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 = -9.23961267022 -9.23975607427 -9.23975607427 Force two-norm initial, final = 0.0444478 2.29669e-06 Force max component initial, final = 0.043467 2.11624e-06 Final line search alpha, max atom move = 1 2.11624e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6758 | 1.6758 | 1.6758 | 0.0 | 94.71 Neigh | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.13 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 0.66 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.03 Other | | 0.07902 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 94402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94402 -9.2427107 -9.2427107 -6.3673755 1.4449095 -0.11522017 -20.431816 -9.2427107 0 94500 -9.2429337 -9.2429337 -0.28128173 0.36790065 -0.45963733 -0.75210852 -9.2429337 0 94600 -9.2429363 -9.2429363 -0.2872756 -0.23203736 -0.26290478 -0.36688466 -9.2429363 0 94700 -9.2429382 -9.2429382 -0.11179302 0.19158137 -0.14528247 -0.38167797 -9.2429382 0 94800 -9.2429395 -9.2429395 0.056768424 0.076086434 0.051185045 0.043033794 -9.2429395 0 94900 -9.2429396 -9.2429396 0.00041073157 0.00081333826 0.0014245732 -0.0010057167 -9.2429396 0 95000 -9.2429396 -9.2429396 -0.003076221 -0.0022318581 -0.0067381261 -0.00025867898 -9.2429396 0 95100 -9.2429396 -9.2429396 0.0015925461 0.0014928149 0.0013818042 0.0019030192 -9.2429396 0 95200 -9.2429396 -9.2429396 -0.00040237925 -0.00011019946 -3.8842948e-05 -0.0010580953 -9.2429396 0 95300 -9.2429396 -9.2429396 2.3301449e-05 1.4696249e-05 2.6843402e-05 2.8364697e-05 -9.2429396 0 95312 -9.2429396 -9.2429396 -1.0848131e-05 -1.6817296e-05 -5.5141503e-06 -1.0212948e-05 -9.2429396 0 Loop time of 3.84192 on 1 procs for 910 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24271074198 -9.24293961339 -9.24293961339 Force two-norm initial, final = 0.0555209 5.48647e-08 Force max component initial, final = 0.0543141 4.4689e-08 Final line search alpha, max atom move = 1 4.4689e-08 Iterations, force evaluations = 910 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6004 | 3.6004 | 3.6004 | 0.0 | 93.71 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.10 Comm | 0.042249 | 0.042249 | 0.042249 | 0.0 | 1.10 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.1939 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 95312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95312 -9.2465591 -9.2465591 -7.07997 2.3056577 -0.01089741 -23.53467 -9.2465591 0 95400 -9.2468788 -9.2468788 -0.19996241 -0.17444552 -0.21514847 -0.21029324 -9.2468788 0 95500 -9.2468812 -9.2468812 -0.010173309 0.1126185 -0.034925309 -0.10821312 -9.2468812 0 95600 -9.2468812 -9.2468812 0.026875318 0.014643386 0.051832967 0.014149602 -9.2468812 0 95700 -9.2468812 -9.2468812 0.0017188405 0.0015138789 0.00030987227 0.0033327704 -9.2468812 0 95800 -9.2468812 -9.2468812 -0.00069672867 -0.0010036775 -0.00075319247 -0.000333316 -9.2468812 0 95823 -9.2468812 -9.2468812 -0.00016978916 -0.00016693197 -0.0002271523 -0.0001152832 -9.2468812 0 Loop time of 2.19692 on 1 procs for 511 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 = -9.24655906922 -9.24688123779 -9.24688123779 Force two-norm initial, final = 0.0641629 8.4451e-07 Force max component initial, final = 0.0625412 6.03434e-07 Final line search alpha, max atom move = 1 6.03434e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1009 | 2.1009 | 2.1009 | 0.0 | 95.63 Neigh | 0.0078602 | 0.0078602 | 0.0078602 | 0.0 | 0.36 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 0.68 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.07244 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 95823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95823 -9.2512027 -9.2512027 -8.415183 2.1863084 0.009445253 -27.441303 -9.2512027 0 95900 -9.2516436 -9.2516436 -0.13894266 0.3683084 -1.729446 0.94430966 -9.2516436 0 96000 -9.2516483 -9.2516483 0.069365574 0.010193468 0.14328437 0.054618881 -9.2516483 0 96100 -9.2516486 -9.2516486 0.021965686 0.030092978 0.013278296 0.022525783 -9.2516486 0 96200 -9.2516487 -9.2516487 0.0170617 -0.016697317 -0.0011160436 0.06899846 -9.2516487 0 96300 -9.2516487 -9.2516487 0.0058626204 0.0038042429 -0.0050395086 0.018823127 -9.2516487 0 96400 -9.2516487 -9.2516487 0.0010586748 0.0020221002 -0.001853727 0.0030076512 -9.2516487 0 96500 -9.2516487 -9.2516487 0.00021272673 0.00079022671 -0.00061207358 0.00046002708 -9.2516487 0 96569 -9.2516487 -9.2516487 2.8808804e-06 8.5779581e-06 1.5579789e-07 -9.1114876e-08 -9.2516487 0 Loop time of 2.78121 on 1 procs for 746 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 = -9.25120269807 -9.25164873606 -9.25164873606 Force two-norm initial, final = 0.0746815 2.28093e-07 Force max component initial, final = 0.0728948 5.25144e-08 Final line search alpha, max atom move = 0.5 2.62572e-08 Iterations, force evaluations = 746 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5493 | 2.5493 | 2.5493 | 0.0 | 91.66 Neigh | 0.042103 | 0.042103 | 0.042103 | 0.0 | 1.51 Comm | 0.05537 | 0.05537 | 0.05537 | 0.0 | 1.99 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.1331 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 96569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96569 -9.2566572 -9.2566572 -10.327332 0.97531578 0.051393601 -32.008706 -9.2566572 0 96600 -9.2572055 -9.2572055 0.10634382 -0.11073835 0.30121935 0.12855048 -9.2572055 0 96700 -9.2572576 -9.2572576 0.15271962 0.0046073737 0.20550664 0.24804483 -9.2572576 0 96800 -9.257259 -9.257259 -0.042191844 0.039412646 -0.270523 0.10453482 -9.257259 0 96900 -9.2572597 -9.2572597 -0.096674938 -0.064048281 -0.22484046 -0.0011360751 -9.2572597 0 97000 -9.25726 -9.25726 -0.092880846 -0.064691986 -0.10943647 -0.10451408 -9.25726 0 97100 -9.25726 -9.25726 -0.00463859 0.014196183 0.005250136 -0.033362089 -9.25726 0 97200 -9.25726 -9.25726 0.0078732252 0.012478827 0.0044621074 0.0066787414 -9.25726 0 97300 -9.25726 -9.25726 -0.0028156237 -0.0041720844 -0.001596136 -0.0026786508 -9.25726 0 97400 -9.25726 -9.25726 0.0016515567 0.0014538812 0.0018167266 0.0016840622 -9.25726 0 97500 -9.25726 -9.25726 -0.00039550826 -0.00032854019 -0.00039795928 -0.00046002531 -9.25726 0 97600 -9.25726 -9.25726 0.00010456464 0.0001491403 3.1783403e-05 0.00013277023 -9.25726 0 97638 -9.25726 -9.25726 -8.3636595e-07 6.3159706e-08 3.3750303e-06 -5.9472878e-06 -9.25726 0 Loop time of 3.22911 on 1 procs for 1069 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 = -9.25665724632 -9.25726000196 -9.25726000196 Force two-norm initial, final = 0.0867998 7.96142e-08 Force max component initial, final = 0.0849894 2.00565e-08 Final line search alpha, max atom move = 0.5 1.00283e-08 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0338 | 3.0338 | 3.0338 | 0.0 | 93.95 Neigh | 0.012601 | 0.012601 | 0.012601 | 0.0 | 0.39 Comm | 0.066355 | 0.066355 | 0.066355 | 0.0 | 2.05 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.05 Other | | 0.1144 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 97638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97638 -9.2629632 -9.2629632 -12.504419 -0.7519747 0.25981373 -37.021095 -9.2629632 0 97700 -9.2637235 -9.2637235 0.26256248 0.18894019 0.3710961 0.22765116 -9.2637235 0 97800 -9.2637492 -9.2637492 -0.026575541 -0.051386037 0.016590775 -0.044931362 -9.2637492 0 97900 -9.2637495 -9.2637495 -0.087492788 -0.037663436 -0.12039142 -0.10442351 -9.2637495 0 98000 -9.2637499 -9.2637499 -0.19518378 -0.32514345 -0.08794901 -0.17245888 -9.2637499 0 98100 -9.2637501 -9.2637501 -0.015035442 -0.01619196 0.034861231 -0.063775598 -9.2637501 0 98200 -9.2637501 -9.2637501 -0.0053273719 0.0034388763 -0.0086908049 -0.010730187 -9.2637501 0 98300 -9.2637501 -9.2637501 -0.00079660815 -0.0012418319 0.001485587 -0.0026335796 -9.2637501 0 98400 -9.2637501 -9.2637501 -0.00093735192 -0.0017599503 0.00019119558 -0.001243301 -9.2637501 0 98500 -9.2637501 -9.2637501 -0.00021027874 -0.00033694732 0.00012782826 -0.00042171716 -9.2637501 0 98529 -9.2637501 -9.2637501 -0.00034800921 -0.00016083884 -0.00054329209 -0.00033989669 -9.2637501 0 Loop time of 4.48695 on 1 procs for 891 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 = -9.26296323253 -9.26375011393 -9.26375011393 Force two-norm initial, final = 0.100223 1.75472e-06 Force max component initial, final = 0.0982459 1.44096e-06 Final line search alpha, max atom move = 1 1.44096e-06 Iterations, force evaluations = 891 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1655 | 4.1655 | 4.1655 | 0.0 | 92.84 Neigh | 0.049534 | 0.049534 | 0.049534 | 0.0 | 1.10 Comm | 0.048696 | 0.048696 | 0.048696 | 0.0 | 1.09 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.013969 | 0.013969 | 0.013969 | 0.0 | 0.31 Other | | 0.209 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 98529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98529 -9.2702037 -9.2702037 -13.375587 -2.2352611 0.50333426 -38.394835 -9.2702037 0 98600 -9.2710908 -9.2710908 -0.18699026 -0.20016257 -0.16586669 -0.19494152 -9.2710908 0 98700 -9.2711061 -9.2711061 -0.0079184724 -0.15843531 0.160836 -0.026156108 -9.2711061 0 98800 -9.2711063 -9.2711063 0.0064021504 -0.012207329 0.026672982 0.0047407983 -9.2711063 0 98900 -9.2711064 -9.2711064 0.0057950547 0.0074639768 0.0046030253 0.005318162 -9.2711064 0 99000 -9.2711064 -9.2711064 4.7397502e-05 2.8710652e-05 0.00042795751 -0.00031447566 -9.2711064 0 99100 -9.2711064 -9.2711064 -1.4492644e-06 -2.9570834e-06 -2.336363e-07 -1.1570734e-06 -9.2711064 0 99200 -9.2711064 -9.2711064 2.6943705e-07 8.0460493e-08 4.4696002e-07 2.8089064e-07 -9.2711064 0 99278 -9.2711064 -9.2711064 -4.0102061e-09 -1.182752e-09 2.0050006e-08 -3.0897872e-08 -9.2711064 0 Loop time of 1.88794 on 1 procs for 749 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27020374227 -9.27110638753 -9.27110638753 Force two-norm initial, final = 0.104248 1.16538e-10 Force max component initial, final = 0.101828 8.19475e-11 Final line search alpha, max atom move = 0.5 4.09737e-11 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7694 | 1.7694 | 1.7694 | 0.0 | 93.72 Neigh | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.92 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 1.19 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.07775 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99278 -9.2780295 -9.2780295 -13.138787 -1.3732492 1.3021413 -39.345253 -9.2780295 0 99300 -9.2788649 -9.2788649 -3.7781022 -9.1596336 2.4253884 -4.6000614 -9.2788649 0 99400 -9.2789984 -9.2789984 -0.012107175 -0.19057061 0.073815213 0.08043387 -9.2789984 0 99500 -9.2789988 -9.2789988 0.24607303 0.1897176 0.19724686 0.35125464 -9.2789988 0 99600 -9.2789989 -9.2789989 0.015964867 0.066740109 0.018639527 -0.037485036 -9.2789989 0 99700 -9.2789989 -9.2789989 0.0049686861 0.001547369 0.0046326445 0.0087260449 -9.2789989 0 99800 -9.2789989 -9.2789989 1.0863383e-05 9.1062823e-05 -8.9300821e-05 3.0828145e-05 -9.2789989 0 99900 -9.2789989 -9.2789989 -1.0532097e-06 -4.5701317e-06 5.2869858e-06 -3.8764833e-06 -9.2789989 0 99921 -9.2789989 -9.2789989 4.1831478e-06 1.6352277e-05 -1.6181437e-05 1.2378604e-05 -9.2789989 0 Loop time of 1.59078 on 1 procs for 643 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 = -9.27802946148 -9.27899892656 -9.27899892656 Force two-norm initial, final = 0.106777 6.95548e-08 Force max component initial, final = 0.104282 4.33084e-08 Final line search alpha, max atom move = 1 4.33084e-08 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 93.74 Neigh | 0.020226 | 0.020226 | 0.020226 | 0.0 | 1.27 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 1.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.05911 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 99921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99921 -9.2859909 -9.2859909 -13.40967 -3.7436263 2.097778 -38.583162 -9.2859909 0 100000 -9.2869232 -9.2869232 0.88779341 2.4918395 0.41221747 -0.24067674 -9.2869232 0 100100 -9.2869389 -9.2869389 0.051046834 -0.077035808 0.013987304 0.21618901 -9.2869389 0 100200 -9.2869402 -9.2869402 -0.15743046 -0.40989737 0.02497103 -0.087365027 -9.2869402 0 100300 -9.2869404 -9.2869404 -0.0063561592 0.0048233957 0.00058990132 -0.024481775 -9.2869404 0 100400 -9.2869404 -9.2869404 -0.00040802823 0.0013306969 0.013626947 -0.016181728 -9.2869404 0 100500 -9.2869404 -9.2869404 -8.9082965e-05 2.3003313e-05 -7.73037e-05 -0.00021294851 -9.2869404 0 100562 -9.2869404 -9.2869404 -0.000137972 -3.5417889e-05 -3.6731288e-05 -0.00034176684 -9.2869404 0 Loop time of 1.47552 on 1 procs for 641 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 = -9.2859909355 -9.28694043795 -9.28694043795 Force two-norm initial, final = 0.105231 9.21151e-07 Force max component initial, final = 0.102199 9.05364e-07 Final line search alpha, max atom move = 1 9.05364e-07 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3782 | 1.3782 | 1.3782 | 0.0 | 93.40 Neigh | 0.021003 | 0.021003 | 0.021003 | 0.0 | 1.42 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 1.38 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.05499 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100562 -9.2934207 -9.2934207 -12.291915 -5.7076856 3.4910312 -34.659089 -9.2934207 0 100600 -9.2941572 -9.2941572 0.5986394 -1.4923939 3.1779938 0.11031831 -9.2941572 0 100700 -9.2942119 -9.2942119 -0.6535172 -0.44411051 -0.84741578 -0.66902531 -9.2942119 0 100800 -9.2942124 -9.2942124 0.031016773 0.12237568 0.082375445 -0.11170081 -9.2942124 0 100900 -9.2942124 -9.2942124 0.0016909669 0.0016828155 0.0017677548 0.0016223303 -9.2942124 0 101000 -9.2942124 -9.2942124 -0.00034887262 6.2319844e-05 -0.00041519526 -0.00069374245 -9.2942124 0 101100 -9.2942124 -9.2942124 6.9725024e-05 4.6175971e-05 1.7776336e-05 0.00014522276 -9.2942124 0 101146 -9.2942124 -9.2942124 -4.9257484e-05 -0.00013086951 -0.00011004568 9.3142742e-05 -9.2942124 0 Loop time of 1.34316 on 1 procs for 584 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29342066421 -9.29421244008 -9.29421244008 Force two-norm initial, final = 0.0956526 5.17004e-07 Force max component initial, final = 0.0917504 3.46227e-07 Final line search alpha, max atom move = 1 3.46227e-07 Iterations, force evaluations = 584 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2621 | 1.2621 | 1.2621 | 0.0 | 93.96 Neigh | 0.01372 | 0.01372 | 0.01372 | 0.0 | 1.02 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 1.29 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.04913 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101146 -9.2994527 -9.2994527 -9.8296742 -7.7103811 5.3501365 -27.128778 -9.2994527 0 101200 -9.2999058 -9.2999058 0.35637608 0.39918167 0.38001105 0.28993552 -9.2999058 0 101300 -9.299923 -9.299923 0.048192763 -0.055829373 0.24709067 -0.04668301 -9.299923 0 101400 -9.2999231 -9.2999231 0.0044175571 -0.002092295 0.028942737 -0.013597771 -9.2999231 0 101500 -9.2999231 -9.2999231 1.5665104e-06 -8.8714498e-06 -1.7630495e-06 1.533403e-05 -9.2999231 0 101600 -9.2999231 -9.2999231 0.00019527827 0.00055095563 0.00058980927 -0.00055493008 -9.2999231 0 101700 -9.2999231 -9.2999231 0.00080454341 -0.0003106683 0.00057317723 0.0021511213 -9.2999231 0 101743 -9.2999231 -9.2999231 -0.00028499214 -0.00025689737 -0.000311922 -0.00028615705 -9.2999231 0 Loop time of 1.50423 on 1 procs for 597 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29945267944 -9.29992307851 -9.29992307851 Force two-norm initial, final = 0.0776693 1.36291e-06 Force max component initial, final = 0.071776 8.24825e-07 Final line search alpha, max atom move = 1 8.24825e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 94.76 Neigh | 0.0099878 | 0.0099878 | 0.0099878 | 0.0 | 0.66 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 1.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.05003 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 101743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101743 -9.3030727 -9.3030727 -5.8862744 -9.197754 7.4608883 -15.921957 -9.3030727 0 101800 -9.3032272 -9.3032272 1.5854558 0.70696327 0.28699527 3.762409 -9.3032272 0 101900 -9.3032345 -9.3032345 0.013543716 -0.20217267 -0.19020585 0.43300967 -9.3032345 0 102000 -9.3032347 -9.3032347 -0.096473879 -0.11278319 -0.11429214 -0.062346311 -9.3032347 0 102100 -9.3032347 -9.3032347 -0.00091569429 -0.0092677955 0.0058851848 0.00063552785 -9.3032347 0 102200 -9.3032347 -9.3032347 -0.0011698004 6.2410447e-05 -0.0023209301 -0.0012508816 -9.3032347 0 102257 -9.3032347 -9.3032347 -0.00044506313 -0.00036926863 0.0008327533 -0.0017986741 -9.3032347 0 Loop time of 1.98523 on 1 procs for 514 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30307271822 -9.30323472282 -9.30323472282 Force two-norm initial, final = 0.0533629 5.43083e-06 Force max component initial, final = 0.0421095 4.75737e-06 Final line search alpha, max atom move = 1 4.75737e-06 Iterations, force evaluations = 514 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8972 | 1.8972 | 1.8972 | 0.0 | 95.57 Neigh | 0.0051572 | 0.0051572 | 0.0051572 | 0.0 | 0.26 Comm | 0.035951 | 0.035951 | 0.035951 | 0.0 | 1.81 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.03 Other | | 0.04614 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102257 -9.3039047 -9.3039047 -1.2765004 -9.7885834 9.2930189 -3.3339368 -9.3039047 0 102300 -9.3039171 -9.3039171 0.18248041 0.15871229 0.23751521 0.15121374 -9.3039171 0 102400 -9.3039177 -9.3039177 -0.089027161 0.040728755 -0.24451521 -0.063295028 -9.3039177 0 102500 -9.3039178 -9.3039178 0.027858584 0.024879995 0.092991681 -0.034295923 -9.3039178 0 102600 -9.3039178 -9.3039178 -0.034859199 -0.053328087 -0.027953004 -0.023296506 -9.3039178 0 102700 -9.3039178 -9.3039178 -0.0006976249 -0.00019319621 -0.0023292488 0.00042957035 -9.3039178 0 102760 -9.3039178 -9.3039178 -8.5859297e-05 0.00025757449 -0.00043757082 -7.7581561e-05 -9.3039178 0 Loop time of 1.89413 on 1 procs for 503 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30390474329 -9.30391781516 -9.30391781516 Force two-norm initial, final = 0.0368182 1.74887e-06 Force max component initial, final = 0.0258828 1.15666e-06 Final line search alpha, max atom move = 1 1.15666e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8194 | 1.8194 | 1.8194 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 1.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.04396 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102760 -9.3020347 -9.3020347 3.5124816 0.67082856 0.46122483 9.4053915 -9.3020347 0 102800 -9.3020834 -9.3020834 0.14859762 0.18734177 0.25650236 0.0019487301 -9.3020834 0 102900 -9.3020856 -9.3020856 0.055310522 0.014736023 0.039404479 0.11179106 -9.3020856 0 103000 -9.3020856 -9.3020856 0.0012386376 -0.001866626 -0.0057287549 0.011311294 -9.3020856 0 103100 -9.3020856 -9.3020856 -0.00065242401 -0.0010809607 -0.0016247912 0.00074847984 -9.3020856 0 103200 -9.3020856 -9.3020856 -8.3063469e-05 -0.00014276379 -8.5940059e-05 -2.0486554e-05 -9.3020856 0 103269 -9.3020856 -9.3020856 -2.3852616e-07 -4.051044e-07 -3.5527024e-08 -2.7494704e-07 -9.3020856 0 Loop time of 1.85328 on 1 procs for 509 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30203473492 -9.30208563078 -9.30208563078 Force two-norm initial, final = 0.0256166 1.60722e-09 Force max component initial, final = 0.0248684 1.07127e-09 Final line search alpha, max atom move = 0.5 5.35633e-10 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 91.93 Neigh | 0.0028708 | 0.0028708 | 0.0028708 | 0.0 | 0.15 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 1.56 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.03 Other | | 0.117 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103269 -9.3001335 -9.3001335 3.9012757 -8.0131017 9.7581523 9.9587765 -9.3001335 0 103300 -9.3001889 -9.3001889 0.027446848 -0.35443609 0.49963538 -0.062858746 -9.3001889 0 103400 -9.3001947 -9.3001947 -0.0023171543 -0.0071138572 -0.024219734 0.024382129 -9.3001947 0 103500 -9.3001947 -9.3001947 -0.024091981 0.0042018333 -0.0097969262 -0.06668085 -9.3001947 0 103600 -9.3001948 -9.3001948 -0.0089792944 -0.00035143093 -0.013850814 -0.012735638 -9.3001948 0 103700 -9.3001948 -9.3001948 -0.0010935142 -0.0021144485 -0.00089733359 -0.00026876053 -9.3001948 0 103800 -9.3001948 -9.3001948 -0.00093621247 0.00037090736 6.1795187e-05 -0.00324134 -9.3001948 0 103900 -9.3001948 -9.3001948 -0.00017995161 -0.00056315492 0.00020071053 -0.00017741042 -9.3001948 0 103955 -9.3001948 -9.3001948 2.0416075e-05 2.9023342e-05 -2.2033303e-05 5.4258186e-05 -9.3001948 0 Loop time of 2.52051 on 1 procs for 686 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30013345313 -9.30019475726 -9.30019475726 Force two-norm initial, final = 0.0429564 4.24417e-07 Force max component initial, final = 0.0263347 1.43474e-07 Final line search alpha, max atom move = 1 1.43474e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4127 | 2.4127 | 2.4127 | 0.0 | 95.72 Neigh | 0.0033479 | 0.0033479 | 0.0033479 | 0.0 | 0.13 Comm | 0.030779 | 0.030779 | 0.030779 | 0.0 | 1.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.03 Other | | 0.07274 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 103955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103955 -9.2969783 -9.2969783 5.6947312 -8.0639264 8.931349 16.216771 -9.2969783 0 104000 -9.2971106 -9.2971106 -0.37909535 -1.3633349 0.062340062 0.16370882 -9.2971106 0 104100 -9.2971234 -9.2971234 -0.33718491 -0.9964157 -0.37943032 0.36429129 -9.2971234 0 104200 -9.2971263 -9.2971263 0.1305641 0.083046042 0.079654175 0.22899207 -9.2971263 0 104300 -9.2971265 -9.2971265 -0.037180375 0.019137979 -0.10362586 -0.027053239 -9.2971265 0 104400 -9.2971265 -9.2971265 -0.054485303 -0.052012315 -0.07366471 -0.037778885 -9.2971265 0 104500 -9.2971265 -9.2971265 0.0016476873 0.0019036778 0.0049910764 -0.0019516922 -9.2971265 0 104600 -9.2971265 -9.2971265 0.00016688271 -0.00029983162 -0.00044704537 0.0012475251 -9.2971265 0 104614 -9.2971265 -9.2971265 -0.0004203134 -0.0011357208 -0.00041871197 0.00029349256 -9.2971265 0 Loop time of 2.32376 on 1 procs for 659 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29697826374 -9.29712651441 -9.29712651441 Force two-norm initial, final = 0.0543057 3.30031e-06 Force max component initial, final = 0.0428888 3.0049e-06 Final line search alpha, max atom move = 1 3.0049e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.19 | 2.19 | 2.19 | 0.0 | 94.24 Neigh | 0.017727 | 0.017727 | 0.017727 | 0.0 | 0.76 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 1.49 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.04 Other | | 0.0804 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 104614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104614 -9.2934431 -9.2934431 6.9327924 -6.6053968 8.6469564 18.756818 -9.2934431 0 104700 -9.2936318 -9.2936318 -0.54823169 -0.50997338 -0.16091791 -0.97380377 -9.2936318 0 104800 -9.2936344 -9.2936344 0.021192109 0.011193147 0.10944752 -0.05706434 -9.2936344 0 104900 -9.2936344 -9.2936344 0.014250452 -0.0018045953 -0.03568365 0.0802396 -9.2936344 0 105000 -9.2936344 -9.2936344 0.0026997249 0.0032686657 0.0011606412 0.0036698679 -9.2936344 0 105100 -9.2936344 -9.2936344 0.00011535142 2.8807843e-05 0.00012612279 0.00019112362 -9.2936344 0 105172 -9.2936344 -9.2936344 1.4811236e-05 2.8329132e-05 1.8258348e-05 -2.1537713e-06 -9.2936344 0 Loop time of 1.49253 on 1 procs for 558 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29344306212 -9.29363444144 -9.29363444144 Force two-norm initial, final = 0.0584637 9.20951e-08 Force max component initial, final = 0.0496161 7.49675e-08 Final line search alpha, max atom move = 1 7.49675e-08 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 93.67 Neigh | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.17 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 1.11 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.07449 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105172 -9.2900931 -9.2900931 6.7046552 -5.2742292 7.2806989 18.107496 -9.2900931 0 105200 -9.2902602 -9.2902602 0.45435405 2.3963098 -1.1875404 0.15429267 -9.2902602 0 105300 -9.2902817 -9.2902817 -0.074282161 -0.057031304 -0.16343802 -0.0023771587 -9.2902817 0 105400 -9.2902831 -9.2902831 0.091793616 -0.69764458 0.60388985 0.36913558 -9.2902831 0 105500 -9.2902837 -9.2902837 0.012812996 0.04880398 0.046315476 -0.056680469 -9.2902837 0 105600 -9.2902837 -9.2902837 -0.014413066 -0.023660237 0.0087727296 -0.028351689 -9.2902837 0 105700 -9.2902837 -9.2902837 -0.0012208446 -0.0014515218 -0.00027103528 -0.0019399768 -9.2902837 0 105800 -9.2902837 -9.2902837 -0.00066968801 -6.0076725e-07 -0.00015119891 -0.0018572643 -9.2902837 0 105900 -9.2902837 -9.2902837 -2.1902218e-05 -9.1716927e-05 3.4808677e-05 -8.7984041e-06 -9.2902837 0 105991 -9.2902837 -9.2902837 1.1263261e-05 1.0311326e-05 1.8895164e-05 4.5832915e-06 -9.2902837 0 Loop time of 3.05617 on 1 procs for 819 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29009309429 -9.29028368121 -9.29028368121 Force two-norm initial, final = 0.054574 5.84677e-08 Force max component initial, final = 0.0479099 5.00044e-08 Final line search alpha, max atom move = 1 5.00044e-08 Iterations, force evaluations = 819 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8641 | 2.8641 | 2.8641 | 0.0 | 93.71 Neigh | 0.006146 | 0.006146 | 0.006146 | 0.0 | 0.20 Comm | 0.039868 | 0.039868 | 0.039868 | 0.0 | 1.30 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.04 Other | | 0.1448 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105991 -9.2872838 -9.2872838 5.707158 -3.9620765 5.6917517 15.391799 -9.2872838 0 106000 -9.2873714 -9.2873714 1.0865875 4.6342949 -2.0916313 0.71709882 -9.2873714 0 106100 -9.2874104 -9.2874104 -0.2616618 -0.11888524 -0.23007858 -0.43602159 -9.2874104 0 106200 -9.2874106 -9.2874106 -0.017103873 -0.015959152 0.021426279 -0.056778746 -9.2874106 0 106300 -9.2874106 -9.2874106 -0.0029680082 -0.0033103896 -0.0025154743 -0.0030781608 -9.2874106 0 106400 -9.2874106 -9.2874106 -0.0014660902 -0.0013977052 -0.0011551715 -0.001845394 -9.2874106 0 106500 -9.2874106 -9.2874106 -0.00017066018 0.00016627637 -0.00066127169 -1.6985233e-05 -9.2874106 0 106600 -9.2874106 -9.2874106 8.8817423e-05 0.00014819059 -3.9340626e-05 0.0001576023 -9.2874106 0 106681 -9.2874106 -9.2874106 -0.0002121256 -0.00016342384 -0.00031237251 -0.00016058043 -9.2874106 0 Loop time of 3.361 on 1 procs for 690 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 = -9.28728382513 -9.28741062405 -9.28741062405 Force two-norm initial, final = 0.0456027 1.03506e-06 Force max component initial, final = 0.0407355 8.2685e-07 Final line search alpha, max atom move = 1 8.2685e-07 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1418 | 3.1418 | 3.1418 | 0.0 | 93.48 Neigh | 0.0034373 | 0.0034373 | 0.0034373 | 0.0 | 0.10 Comm | 0.022868 | 0.022868 | 0.022868 | 0.0 | 0.68 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.03 Other | | 0.1916 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106681 -9.2851421 -9.2851421 4.014661 -3.2884268 3.7724299 11.55998 -9.2851421 0 106700 -9.2852057 -9.2852057 -0.26137317 -0.08015808 -0.36945706 -0.33450437 -9.2852057 0 106800 -9.2852118 -9.2852118 0.20167835 0.14855835 0.082035007 0.37444171 -9.2852118 0 106900 -9.2852126 -9.2852126 0.054517813 0.044866045 0.057143331 0.061544064 -9.2852126 0 107000 -9.2852131 -9.2852131 0.060460152 0.035073724 0.04802135 0.098285381 -9.2852131 0 107100 -9.2852137 -9.2852137 0.11610012 0.094886804 0.031730223 0.22168332 -9.2852137 0 107200 -9.2852138 -9.2852138 0.007095472 0.0095739383 0.022640236 -0.010927758 -9.2852138 0 107300 -9.2852138 -9.2852138 -0.00088238894 -0.00053531057 -1.9874994e-05 -0.0020919812 -9.2852138 0 107400 -9.2852138 -9.2852138 -0.00091724892 -0.0020867272 -0.00036312057 -0.00030189898 -9.2852138 0 107500 -9.2852138 -9.2852138 -0.00012691841 -0.00010341806 -0.0001076003 -0.00016973686 -9.2852138 0 107600 -9.2852138 -9.2852138 9.5743739e-08 2.8747578e-07 1.5640771e-07 -1.5665227e-07 -9.2852138 0 107700 -9.2852138 -9.2852138 2.0645049e-09 3.5027292e-09 1.6191089e-09 1.0716766e-09 -9.2852138 0 107796 -9.2852138 -9.2852138 1.5361944e-10 1.0455927e-10 1.3456539e-10 2.2173365e-10 -9.2852138 0 Loop time of 4.14418 on 1 procs for 1115 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 = -9.28514207556 -9.28521375573 -9.28521375573 Force two-norm initial, final = 0.0340323 7.61854e-13 Force max component initial, final = 0.0306006 5.86935e-13 Final line search alpha, max atom move = 1 5.86935e-13 Iterations, force evaluations = 1115 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8595 | 3.8595 | 3.8595 | 0.0 | 93.13 Neigh | 0.0049613 | 0.0049613 | 0.0049613 | 0.0 | 0.12 Comm | 0.053333 | 0.053333 | 0.053333 | 0.0 | 1.29 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.03 Other | | 0.2247 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 107796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107796 -9.2837549 -9.2837549 2.7560459 -1.6605566 2.5259238 7.4027706 -9.2837549 0 107800 -9.2837586 -9.2837586 -2.8216413 -5.5519735 -5.2172352 2.3042849 -9.2837586 0 107900 -9.2837842 -9.2837842 -0.048680192 -0.023767333 -0.041351627 -0.080921617 -9.2837842 0 108000 -9.2837844 -9.2837844 -0.01267744 -0.021167723 -0.011140393 -0.0057242027 -9.2837844 0 108100 -9.2837844 -9.2837844 -0.00070432039 -0.00043870597 0.0071952383 -0.0088694935 -9.2837844 0 108200 -9.2837844 -9.2837844 -0.0024804649 0.00031612689 -5.474627e-05 -0.0077027755 -9.2837844 0 108237 -9.2837844 -9.2837844 3.8385258e-05 0.00088003212 0.00077303932 -0.0015379157 -9.2837844 0 Loop time of 1.02697 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28375492277 -9.283784406 -9.283784406 Force two-norm initial, final = 0.0216066 5.24958e-06 Force max component initial, final = 0.0195989 4.0716e-06 Final line search alpha, max atom move = 1 4.0716e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97071 | 0.97071 | 0.97071 | 0.0 | 94.52 Neigh | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.28 Comm | 0.012435 | 0.012435 | 0.012435 | 0.0 | 1.21 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.04041 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108237 -9.2831568 -9.2831568 1.4254361 -0.14311305 1.3900889 3.0293323 -9.2831568 0 108300 -9.2831616 -9.2831616 0.11283522 0.17794233 0.067014774 0.093548568 -9.2831616 0 108400 -9.2831617 -9.2831617 -0.018793083 -0.0058467045 -0.0062960096 -0.044236534 -9.2831617 0 108500 -9.2831617 -9.2831617 -0.0017555649 -0.022232989 -0.011345847 0.028312142 -9.2831617 0 108600 -9.2831617 -9.2831617 0.0010362094 0.021326573 -0.023066003 0.0048480583 -9.2831617 0 108700 -9.2831617 -9.2831617 3.1750276e-05 -0.00025466415 4.7944575e-05 0.00030197041 -9.2831617 0 108800 -9.2831617 -9.2831617 -9.3148622e-05 -7.1675389e-05 -5.0254332e-05 -0.00015751615 -9.2831617 0 108803 -9.2831617 -9.2831617 -1.6935606e-05 -1.4767101e-05 -2.2822597e-05 -1.3217121e-05 -9.2831617 0 Loop time of 2.24293 on 1 procs for 566 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28315678171 -9.28316169098 -9.28316169098 Force two-norm initial, final = 0.00900268 9.20061e-08 Force max component initial, final = 0.00802103 6.0432e-08 Final line search alpha, max atom move = 1 6.0432e-08 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 93.32 Neigh | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 0.10 Comm | 0.032885 | 0.032885 | 0.032885 | 0.0 | 1.47 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.03 Other | | 0.1137 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108803 -9.2833942 -9.2833942 -1.4911558 -0.4396631 -1.4915946 -2.5422098 -9.2833942 0 108900 -9.2833968 -9.2833968 0.044682922 0.085315828 0.07666075 -0.027927811 -9.2833968 0 109000 -9.2833969 -9.2833969 -0.016039677 0.034464407 -0.02510837 -0.057475069 -9.2833969 0 109100 -9.2833969 -9.2833969 -0.007854254 -0.0088951846 -0.0039455938 -0.010721983 -9.2833969 0 109200 -9.2833969 -9.2833969 0.013574077 0.014704125 0.015131931 0.010886175 -9.2833969 0 109300 -9.2833969 -9.2833969 -9.3167027e-05 0.00022045836 -0.00060518146 0.00010522202 -9.2833969 0 109326 -9.2833969 -9.2833969 2.5550391e-07 -3.8655111e-05 4.4992209e-05 -5.5705853e-06 -9.2833969 0 Loop time of 1.14627 on 1 procs for 523 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 = -9.283394209 -9.2833969238 -9.2833969238 Force two-norm initial, final = 0.00797699 2.07167e-07 Force max component initial, final = 0.0067316 1.19131e-07 Final line search alpha, max atom move = 1 1.19131e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 93.79 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Comm | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.0426 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109326 -9.2844871 -9.2844871 -1.5593549 2.0692591 -1.6247326 -5.1225912 -9.2844871 0 109400 -9.2845046 -9.2845046 0.036729719 -0.21261476 -0.0012294943 0.32403342 -9.2845046 0 109500 -9.2845047 -9.2845047 -0.047005438 -0.047410114 -0.054668029 -0.038938172 -9.2845047 0 109600 -9.2845047 -9.2845047 0.00092862046 0.00068179175 -0.00057355458 0.0026776242 -9.2845047 0 109700 -9.2845047 -9.2845047 -2.6678675e-05 -0.00012377318 -4.9569011e-05 9.3306166e-05 -9.2845047 0 109720 -9.2845047 -9.2845047 3.5476789e-05 -0.00048461198 -0.00034448808 0.00093553042 -9.2845047 0 Loop time of 1.11624 on 1 procs for 394 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28448707742 -9.28450471047 -9.28450471047 Force two-norm initial, final = 0.0156222 2.94304e-06 Force max component initial, final = 0.0135635 2.47714e-06 Final line search alpha, max atom move = 1 2.47714e-06 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 95.74 Neigh | 0.002918 | 0.002918 | 0.002918 | 0.0 | 0.26 Comm | 0.010855 | 0.010855 | 0.010855 | 0.0 | 0.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.04 Other | | 0.03323 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109720 -9.2863458 -9.2863458 -3.3367567 2.8948316 -3.0553503 -9.8497512 -9.2863458 0 109800 -9.2864015 -9.2864015 0.085973526 -0.0058425372 0.078519367 0.18524375 -9.2864015 0 109900 -9.2864022 -9.2864022 0.0029970698 0.003349762 -0.016606896 0.022248343 -9.2864022 0 110000 -9.2864024 -9.2864024 -0.017145928 -0.047079049 0.0012778214 -0.0056365552 -9.2864024 0 110100 -9.2864024 -9.2864024 -0.00065911561 -0.00065295871 -0.00072365428 -0.00060073384 -9.2864024 0 110200 -9.2864024 -9.2864024 -0.0008562153 0.00053172478 -0.00028357285 -0.0028167978 -9.2864024 0 110300 -9.2864024 -9.2864024 -7.0222573e-06 8.925627e-05 5.2668204e-05 -0.00016299125 -9.2864024 0 110341 -9.2864024 -9.2864024 -3.3257128e-05 -7.4762938e-05 -6.5940291e-05 4.0931844e-05 -9.2864024 0 Loop time of 1.9325 on 1 procs for 621 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 = -9.28634580105 -9.28640236772 -9.28640236772 Force two-norm initial, final = 0.0289481 3.11849e-07 Force max component initial, final = 0.0260784 1.97907e-07 Final line search alpha, max atom move = 1 1.97907e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8427 | 1.8427 | 1.8427 | 0.0 | 95.36 Neigh | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 0.20 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 1.70 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.04 Other | | 0.05205 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 110341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110341 -9.28891 -9.28891 -4.2929468 4.1465775 -4.4955284 -12.52989 -9.28891 0 110400 -9.2890082 -9.2890082 0.056491077 0.020196441 0.27111346 -0.12183667 -9.2890082 0 110500 -9.2890098 -9.2890098 -0.036877898 -0.057149594 -0.038705898 -0.014778203 -9.2890098 0 110600 -9.2890098 -9.2890098 0.0014541388 -0.0074869321 0.0026715028 0.0091778459 -9.2890098 0 110700 -9.2890098 -9.2890098 -0.00049467674 -0.00026066105 0.00040698953 -0.0016303587 -9.2890098 0 110800 -9.2890098 -9.2890098 0.00063006648 0.00016957215 0.00099245773 0.00072816958 -9.2890098 0 110900 -9.2890098 -9.2890098 0.00014908475 -0.00032081884 0.00030435521 0.00046371789 -9.2890098 0 111000 -9.2890098 -9.2890098 -4.37299e-05 -7.2724834e-07 -9.7735513e-05 -3.2726937e-05 -9.2890098 0 111052 -9.2890098 -9.2890098 3.1081091e-08 5.874781e-06 -5.4161587e-06 -3.6537906e-07 -9.2890098 0 Loop time of 2.89112 on 1 procs for 711 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 = -9.28891002296 -9.2890098293 -9.2890098293 Force two-norm initial, final = 0.0377241 2.24863e-08 Force max component initial, final = 0.0331699 1.55481e-08 Final line search alpha, max atom move = 0.5 7.77406e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6447 | 2.6447 | 2.6447 | 0.0 | 91.48 Neigh | 0.0047286 | 0.0047286 | 0.0047286 | 0.0 | 0.16 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 1.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.01323 | 0.01323 | 0.01323 | 0.0 | 0.46 Other | | 0.1904 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111052 -9.2920222 -9.2920222 -5.8404706 4.4440353 -6.0910951 -15.874352 -9.2920222 0 111100 -9.2921682 -9.2921682 0.31097045 0.50606878 -0.64349593 1.0703385 -9.2921682 0 111200 -9.2921735 -9.2921735 0.10264943 0.20822096 0.13016865 -0.03044132 -9.2921735 0 111300 -9.2921743 -9.2921743 0.099094283 0.17733092 0.2325719 -0.11261997 -9.2921743 0 111400 -9.2921747 -9.2921747 0.033528139 0.10559957 -0.020312929 0.015297776 -9.2921747 0 111500 -9.292175 -9.292175 0.1146295 0.15141609 0.094095468 0.098376948 -9.292175 0 111600 -9.2921751 -9.2921751 0.018136827 0.0443628 0.01987286 -0.0098251798 -9.2921751 0 111700 -9.2921751 -9.2921751 -0.0019092113 -0.0025151991 0.0058414973 -0.0090539321 -9.2921751 0 111800 -9.2921751 -9.2921751 6.3787806e-05 0.00042913588 -0.00021934634 -1.8426118e-05 -9.2921751 0 111900 -9.2921751 -9.2921751 -1.9790645e-05 0.0001185812 -0.00013903879 -3.8914344e-05 -9.2921751 0 111947 -9.2921751 -9.2921751 -0.00019463833 -0.00019807533 -0.0001928463 -0.00019299337 -9.2921751 0 Loop time of 2.93718 on 1 procs for 895 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 = -9.2920221719 -9.29217505853 -9.29217505853 Force two-norm initial, final = 0.0474619 8.95351e-07 Force max component initial, final = 0.0420164 5.24092e-07 Final line search alpha, max atom move = 1 5.24092e-07 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7974 | 2.7974 | 2.7974 | 0.0 | 95.24 Neigh | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 0.15 Comm | 0.038792 | 0.038792 | 0.038792 | 0.0 | 1.32 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.04 Other | | 0.09531 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 111947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111947 -9.2954558 -9.2954558 -7.4981996 4.2361535 -8.0930412 -18.637711 -9.2954558 0 112000 -9.2956439 -9.2956439 -0.1040896 0.15388218 -0.47630549 0.010154512 -9.2956439 0 112100 -9.2956488 -9.2956488 0.15220961 0.096406005 0.18854373 0.1716791 -9.2956488 0 112200 -9.2956501 -9.2956501 0.019770255 0.017478473 0.060785473 -0.018953182 -9.2956501 0 112300 -9.2956509 -9.2956509 0.11997784 0.086558891 0.16739872 0.10597592 -9.2956509 0 112400 -9.2956511 -9.2956511 0.059757555 0.062955478 0.08585868 0.030458508 -9.2956511 0 112500 -9.2956511 -9.2956511 0.015553929 0.026537882 0.0053766213 0.014747283 -9.2956511 0 112600 -9.2956512 -9.2956512 0.001958669 0.00094071345 0.0020460983 0.0028891952 -9.2956512 0 112688 -9.2956512 -9.2956512 -2.1845722e-06 -2.957219e-05 3.5110228e-05 -1.2091755e-05 -9.2956512 0 Loop time of 1.81447 on 1 procs for 741 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29545577924 -9.29565115056 -9.29565115056 Force two-norm initial, final = 0.0558954 2.68653e-07 Force max component initial, final = 0.0493192 9.28917e-08 Final line search alpha, max atom move = 0.5 4.64458e-08 Iterations, force evaluations = 741 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 93.28 Neigh | 0.0086155 | 0.0086155 | 0.0086155 | 0.0 | 0.47 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 1.19 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.013204 | 0.013204 | 0.013204 | 0.0 | 0.73 Other | | 0.07821 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 112688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112688 -9.2987205 -9.2987205 -5.4694578 6.9978374 -7.7755686 -15.630642 -9.2987205 0 112700 -9.2988463 -9.2988463 -2.0637448 -3.6676318 -2.1589863 -0.36461643 -9.2988463 0 112800 -9.2988687 -9.2988687 -0.18819933 0.073949228 -0.47159668 -0.16695054 -9.2988687 0 112900 -9.2988706 -9.2988706 -0.076061616 0.0034690667 -0.27725983 0.045605913 -9.2988706 0 113000 -9.2988717 -9.2988717 -0.03049394 0.15579965 -0.07686465 -0.17041682 -9.2988717 0 113100 -9.2988734 -9.2988734 0.014961064 0.036858947 0.012479578 -0.004455334 -9.2988734 0 113200 -9.2988735 -9.2988735 0.018834472 0.013633045 0.030722585 0.012147785 -9.2988735 0 113300 -9.2988735 -9.2988735 0.010460315 0.015724881 0.0075874674 0.0080685968 -9.2988735 0 113400 -9.2988735 -9.2988735 -9.0684275e-06 0.00025220276 -2.9504775e-05 -0.00024990327 -9.2988735 0 113500 -9.2988735 -9.2988735 -0.00067727183 -0.00021292233 -0.00080840494 -0.0010104882 -9.2988735 0 113600 -9.2988735 -9.2988735 7.0396793e-08 3.3541689e-07 -6.5381985e-07 5.2959334e-07 -9.2988735 0 113666 -9.2988735 -9.2988735 -1.3362343e-09 -6.9922669e-09 -5.3591128e-09 8.3426767e-09 -9.2988735 0 Loop time of 3.66563 on 1 procs for 978 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 = -9.29872048128 -9.29887348175 -9.29887348175 Force two-norm initial, final = 0.0506359 5.79276e-11 Force max component initial, final = 0.0413502 2.20718e-11 Final line search alpha, max atom move = 1 2.20718e-11 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4681 | 3.4681 | 3.4681 | 0.0 | 94.61 Neigh | 0.0032961 | 0.0032961 | 0.0032961 | 0.0 | 0.09 Comm | 0.041735 | 0.041735 | 0.041735 | 0.0 | 1.14 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.04 Other | | 0.1508 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113666 -9.301046 -9.301046 -4.3451932 7.1762675 -9.0486883 -11.163159 -9.301046 0 113700 -9.3011179 -9.3011179 -0.86888013 1.2462252 -2.3688744 -1.4839912 -9.3011179 0 113800 -9.3011266 -9.3011266 0.027166014 -0.075837779 0.088297615 0.069038205 -9.3011266 0 113900 -9.3011267 -9.3011267 -0.014061903 -0.023097683 -0.011855132 -0.0072328938 -9.3011267 0 114000 -9.3011267 -9.3011267 0.0096282501 -0.006238904 0.014447973 0.020675681 -9.3011267 0 114100 -9.3011267 -9.3011267 -0.0035764022 -0.0025036492 -0.0049287447 -0.0032968128 -9.3011267 0 114200 -9.3011267 -9.3011267 -1.3477749e-05 0.00079817177 -0.0012294625 0.0003908575 -9.3011267 0 114300 -9.3011267 -9.3011267 6.6612562e-05 0.0001023117 1.2821143e-05 8.470484e-05 -9.3011267 0 114303 -9.3011267 -9.3011267 0.00015795782 4.0301232e-05 0.00040866424 2.4908e-05 -9.3011267 0 Loop time of 2.09573 on 1 procs for 637 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 = -9.30104597379 -9.30112668411 -9.30112668411 Force two-norm initial, final = 0.0430181 1.09441e-06 Force max component initial, final = 0.0295256 1.08092e-06 Final line search alpha, max atom move = 1 1.08092e-06 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 95.01 Neigh | 0.0035908 | 0.0035908 | 0.0035908 | 0.0 | 0.17 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.96 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.07978 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 114303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114303 -9.3015459 -9.3015459 -0.72698864 9.005727 -9.0040015 -2.1826914 -9.3015459 0 114400 -9.3015546 -9.3015546 -0.02925426 0.010799849 -0.043842253 -0.054720377 -9.3015546 0 114500 -9.3015546 -9.3015546 0.0087858547 0.00556506 0.012085155 0.0087073489 -9.3015546 0 114600 -9.3015546 -9.3015546 -0.0043036436 -0.0013024089 -0.011821301 0.00021277976 -9.3015546 0 114700 -9.3015546 -9.3015546 6.9581714e-05 0.00013750006 0.00087700164 -0.00080575657 -9.3015546 0 114800 -9.3015546 -9.3015546 1.8364906e-05 1.2060879e-05 2.1223648e-05 2.181019e-05 -9.3015546 0 114900 -9.3015546 -9.3015546 -4.4169293e-08 -3.5208058e-10 -1.6315074e-07 3.0994938e-08 -9.3015546 0 114916 -9.3015546 -9.3015546 -2.3033429e-08 -6.1023685e-08 -5.0400841e-08 4.2324239e-08 -9.3015546 0 Loop time of 1.79361 on 1 procs for 613 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 = -9.30154593475 -9.30155460792 -9.30155460792 Force two-norm initial, final = 0.0341942 2.57962e-10 Force max component initial, final = 0.0238156 1.61333e-10 Final line search alpha, max atom move = 1 1.61333e-10 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.97 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.07272 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114916 -9.2994219 -9.2994219 3.9948678 9.4627897 -8.1244016 10.646215 -9.2994219 0 115000 -9.29949 -9.29949 0.033757451 0.057017118 0.14225203 -0.097996801 -9.29949 0 115100 -9.2994904 -9.2994904 0.10134723 0.073099054 0.10112197 0.12982067 -9.2994904 0 115200 -9.2994906 -9.2994906 -0.0047256466 -0.032708346 -0.10674414 0.12527555 -9.2994906 0 115300 -9.2994908 -9.2994908 0.0023767563 0.014060194 0.00027915581 -0.0072090807 -9.2994908 0 115400 -9.2994908 -9.2994908 9.4932113e-05 0.00028543242 9.17399e-05 -9.2375979e-05 -9.2994908 0 115438 -9.2994908 -9.2994908 -3.8465536e-05 -7.6393378e-05 -4.2470342e-07 -3.8578528e-05 -9.2994908 0 Loop time of 1.73809 on 1 procs for 522 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 = -9.29942187215 -9.29949077243 -9.29949077243 Force two-norm initial, final = 0.0438452 3.24795e-07 Force max component initial, final = 0.0281532 2.02006e-07 Final line search alpha, max atom move = 0.5 1.01003e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 95.24 Neigh | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.12 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.96 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.06306 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115438 -9.2945333 -9.2945333 9.208702 8.9623021 -6.5235511 25.187355 -9.2945333 0 115500 -9.2948678 -9.2948678 -1.4609703 -2.5443652 0.84958327 -2.6881291 -9.2948678 0 115600 -9.2948741 -9.2948741 -0.027956102 -0.10635033 0.047793522 -0.0253115 -9.2948741 0 115700 -9.2948745 -9.2948745 -0.042364815 -0.14674711 0.046116932 -0.026464266 -9.2948745 0 115800 -9.2948747 -9.2948747 -0.0071525214 0.012504397 -0.020757719 -0.013204242 -9.2948747 0 115900 -9.2948747 -9.2948747 0.0012246684 -0.0045375768 -0.0089189045 0.017130487 -9.2948747 0 115943 -9.2948747 -9.2948747 -0.0002046471 -0.00032758049 -7.4116781e-05 -0.00021224403 -9.2948747 0 Loop time of 1.67434 on 1 procs for 505 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 = -9.29453328605 -9.29487470375 -9.29487470375 Force two-norm initial, final = 0.0743676 1.4541e-06 Force max component initial, final = 0.0666152 8.66577e-07 Final line search alpha, max atom move = 1 8.66577e-07 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 93.08 Neigh | 0.0090351 | 0.0090351 | 0.0090351 | 0.0 | 0.54 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 1.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.04 Other | | 0.07454 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115943 -9.2876139 -9.2876139 14.793203 8.7525938 -3.8944102 39.521425 -9.2876139 0 116000 -9.2883392 -9.2883392 0.4615141 -2.4593709 3.3958857 0.44802751 -9.2883392 0 116100 -9.2883686 -9.2883686 -0.059057127 -0.028334112 -0.11016674 -0.038670532 -9.2883686 0 116200 -9.2883687 -9.2883687 -0.0018155155 -0.00044569659 -0.0188123 0.01381145 -9.2883687 0 116300 -9.2883688 -9.2883688 -0.0024176006 0.00059207759 -0.0058003926 -0.0020444869 -9.2883688 0 116400 -9.2883688 -9.2883688 -0.0028775683 -4.3621702e-05 -0.0021482935 -0.0064407896 -9.2883688 0 116500 -9.2883688 -9.2883688 0.00038363788 -0.00081157591 0.00032509572 0.0016373938 -9.2883688 0 116531 -9.2883688 -9.2883688 0.00022669272 0.00033367919 0.0002187498 0.00012764918 -9.2883688 0 Loop time of 1.84132 on 1 procs for 588 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28761388569 -9.28836876766 -9.28836876766 Force two-norm initial, final = 0.110019 1.20194e-06 Force max component initial, final = 0.104558 8.8323e-07 Final line search alpha, max atom move = 1 8.8323e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7601 | 1.7601 | 1.7601 | 0.0 | 95.59 Neigh | 0.0097518 | 0.0097518 | 0.0097518 | 0.0 | 0.53 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.97 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.04 Other | | 0.05278 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 116531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116531 -9.2798849 -9.2798849 15.69361 4.7028049 -2.6670703 45.045095 -9.2798849 0 116600 -9.2808486 -9.2808486 -1.5607268 -2.3362903 -1.0375286 -1.3083616 -9.2808486 0 116700 -9.2808787 -9.2808787 -0.048407585 -0.20758211 -0.44309413 0.50545349 -9.2808787 0 116800 -9.2808804 -9.2808804 -0.018920352 -0.010046586 -0.092102264 0.045387794 -9.2808804 0 116900 -9.2808804 -9.2808804 1.3411651e-05 0.00057813824 0.00035981854 -0.00089772183 -9.2808804 0 117000 -9.2808804 -9.2808804 -0.0021398731 -0.00086179534 -0.0047719701 -0.00078585389 -9.2808804 0 117100 -9.2808804 -9.2808804 -7.1727793e-06 -2.3252899e-05 -5.1735847e-05 5.3470408e-05 -9.2808804 0 117200 -9.2808804 -9.2808804 5.8405839e-07 1.0589171e-07 1.5255897e-06 1.2069372e-07 -9.2808804 0 117240 -9.2808804 -9.2808804 4.3392395e-10 -1.7427195e-08 3.4687244e-09 1.5260243e-08 -9.2808804 0 Loop time of 2.47405 on 1 procs for 709 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27988486058 -9.28088040991 -9.28088040991 Force two-norm initial, final = 0.123103 9.40712e-10 Force max component initial, final = 0.119231 1.89123e-10 Final line search alpha, max atom move = 0.5 9.45615e-11 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3065 | 2.3065 | 2.3065 | 0.0 | 93.23 Neigh | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 0.38 Comm | 0.059307 | 0.059307 | 0.059307 | 0.0 | 2.40 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.04 Other | | 0.09757 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 117240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117240 -9.2721074 -9.2721074 15.812582 1.5540213 -2.1146973 47.998421 -9.2721074 0 117300 -9.2731555 -9.2731555 0.25143844 0.77063722 0.88080511 -0.897127 -9.2731555 0 117400 -9.2731895 -9.2731895 0.24209302 0.27625309 0.18826469 0.26176127 -9.2731895 0 117500 -9.2731906 -9.2731906 0.069917425 0.10546623 0.048486132 0.055799912 -9.2731906 0 117600 -9.2731911 -9.2731911 0.03690323 0.0039533307 0.015410154 0.091346206 -9.2731911 0 117700 -9.2731913 -9.2731913 0.0021213951 -0.002598119 0.0076372144 0.0013250898 -9.2731913 0 117800 -9.2731913 -9.2731913 2.583108e-05 1.2295011e-05 6.1237054e-05 3.961176e-06 -9.2731913 0 117834 -9.2731913 -9.2731913 4.8483162e-05 -2.0728903e-05 9.8347262e-05 6.7831128e-05 -9.2731913 0 Loop time of 2.55499 on 1 procs for 594 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 = -9.27210742859 -9.27319125922 -9.27319125922 Force two-norm initial, final = 0.130433 3.36112e-07 Force max component initial, final = 0.12712 2.60606e-07 Final line search alpha, max atom move = 1 2.60606e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4031 | 2.4031 | 2.4031 | 0.0 | 94.05 Neigh | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.70 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 1.23 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 Other | | 0.1017 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 117834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117834 -9.264805 -9.264805 17.170604 2.2617494 -0.20461592 49.454679 -9.264805 0 117900 -9.2658742 -9.2658742 -0.079923113 -0.31437306 -0.091578107 0.16618183 -9.2658742 0 118000 -9.2658899 -9.2658899 0.24018986 0.094933345 0.22005242 0.4055838 -9.2658899 0 118100 -9.2658904 -9.2658904 0.24400883 0.32367815 0.27128709 0.13706126 -9.2658904 0 118200 -9.2658912 -9.2658912 0.075477739 -0.16360093 0.23102709 0.15900706 -9.2658912 0 118300 -9.2658912 -9.2658912 0.0080282077 0.026110371 -0.016422121 0.014396373 -9.2658912 0 118400 -9.2658912 -9.2658912 0.0031688325 0.016782169 -0.0011709242 -0.0061047472 -9.2658912 0 118500 -9.2658913 -9.2658913 0.0030990906 0.0088804019 0.0061989332 -0.0057820635 -9.2658913 0 118600 -9.2658913 -9.2658913 -0.0077580996 -0.0079904005 -0.0080534833 -0.0072304149 -9.2658913 0 118700 -9.2658913 -9.2658913 -5.261146e-05 0.0017472818 0.0010678405 -0.0029729567 -9.2658913 0 118800 -9.2658913 -9.2658913 0.0015876945 0.0014583622 0.0017598662 0.0015448551 -9.2658913 0 118900 -9.2658913 -9.2658913 -2.1537639e-05 0.00044061207 -0.00044649307 -5.8731916e-05 -9.2658913 0 118909 -9.2658913 -9.2658913 -5.2876834e-06 6.1849835e-06 1.389378e-05 -3.5941813e-05 -9.2658913 0 Loop time of 4.19408 on 1 procs for 1075 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2648049629 -9.26589125248 -9.26589125248 Force two-norm initial, final = 0.134143 1.4347e-07 Force max component initial, final = 0.131052 9.52403e-08 Final line search alpha, max atom move = 0.5 4.76202e-08 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9196 | 3.9196 | 3.9196 | 0.0 | 93.46 Neigh | 0.011718 | 0.011718 | 0.011718 | 0.0 | 0.28 Comm | 0.046851 | 0.046851 | 0.046851 | 0.0 | 1.12 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.04 Other | | 0.2141 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 26 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 : 118909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118909 -9.2583962 -9.2583962 14.798699 -0.15670902 -0.53974048 45.092545 -9.2583962 0 119000 -9.259292 -9.259292 -0.52404419 -0.1239094 -0.11380592 -1.3344172 -9.259292 0 119100 -9.2592981 -9.2592981 0.12638233 0.18416627 0.42734522 -0.23236449 -9.2592981 0 119200 -9.259301 -9.259301 0.017274813 0.071180036 -0.54455472 0.52519913 -9.259301 0 119300 -9.2593078 -9.2593078 -0.0067670354 -0.24080471 -0.096997843 0.31750145 -9.2593078 0 119400 -9.2593081 -9.2593081 0.001444729 0.0026722685 -0.013681534 0.015343452 -9.2593081 0 119500 -9.2593081 -9.2593081 0.00063488367 0.003986605 0.001173225 -0.0032551789 -9.2593081 0 119600 -9.2593081 -9.2593081 -1.0048512e-05 -0.00013842642 -4.8879616e-05 0.0001571605 -9.2593081 0 119615 -9.2593081 -9.2593081 2.1154141e-07 2.1359275e-06 -4.3896676e-06 2.8883643e-06 -9.2593081 0 Loop time of 2.81738 on 1 procs for 706 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25839617255 -9.25930808307 -9.25930808307 Force two-norm initial, final = 0.122255 2.45209e-07 Force max component initial, final = 0.11957 5.4037e-08 Final line search alpha, max atom move = 0.5 2.70185e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6679 | 2.6679 | 2.6679 | 0.0 | 94.69 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 0.50 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.05 Other | | 0.1101 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 119615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119615 -9.2527905 -9.2527905 12.459469 -1.8008564 -0.45660712 39.635869 -9.2527905 0 119700 -9.2535136 -9.2535136 0.35248653 0.39847771 1.034147 -0.37516516 -9.2535136 0 119800 -9.2535218 -9.2535218 0.092874842 0.18109962 -0.025155673 0.12268057 -9.2535218 0 119900 -9.2535221 -9.2535221 -0.040239139 0.047635401 -0.15135361 -0.016999204 -9.2535221 0 120000 -9.2535222 -9.2535222 0.0099945041 -0.030101089 0.022317766 0.037766836 -9.2535222 0 120100 -9.2535223 -9.2535223 0.00082125584 0.0032879407 0.00036649704 -0.0011906702 -9.2535223 0 120200 -9.2535223 -9.2535223 0.00044078886 -0.00067209046 0.0010848077 0.00090964935 -9.2535223 0 120300 -9.2535223 -9.2535223 0.00025194308 0.00032319476 -0.00056872857 0.0010013631 -9.2535223 0 120321 -9.2535223 -9.2535223 -2.0072635e-07 1.7039414e-06 -3.2484809e-06 9.4236045e-07 -9.2535223 0 Loop time of 2.74739 on 1 procs for 706 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25279053854 -9.25352225163 -9.25352225163 Force two-norm initial, final = 0.107633 3.9986e-07 Force max component initial, final = 0.105162 7.95492e-08 Final line search alpha, max atom move = 0.5 3.97746e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5738 | 2.5738 | 2.5738 | 0.0 | 93.68 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.72 Comm | 0.040421 | 0.040421 | 0.040421 | 0.0 | 1.47 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.1121 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 120321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120321 -9.2480123 -9.2480123 10.620413 -2.2387086 -0.31444219 34.414388 -9.2480123 0 120400 -9.2485562 -9.2485562 0.089561399 -0.010896177 0.14212165 0.13745873 -9.2485562 0 120500 -9.2485585 -9.2485585 0.14723589 0.054345973 0.17411116 0.21325052 -9.2485585 0 120600 -9.2485586 -9.2485586 0.0047446905 -0.024438781 -0.0037396205 0.042412473 -9.2485586 0 120700 -9.2485586 -9.2485586 -0.001735364 0.001340321 0.0093597505 -0.015906163 -9.2485586 0 120800 -9.2485586 -9.2485586 -0.00018695699 -0.0004166811 -0.00013406222 -1.0127657e-05 -9.2485586 0 120900 -9.2485586 -9.2485586 0.00025651646 0.00036395872 -0.00019041437 0.00059600504 -9.2485586 0 120978 -9.2485586 -9.2485586 9.4595189e-06 1.6854014e-05 2.7745789e-05 -1.6221246e-05 -9.2485586 0 Loop time of 2.37916 on 1 procs for 657 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 = -9.24801226723 -9.24855859574 -9.24855859574 Force two-norm initial, final = 0.0935556 9.66186e-08 Force max component initial, final = 0.0913582 7.36858e-08 Final line search alpha, max atom move = 1 7.36858e-08 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2401 | 2.2401 | 2.2401 | 0.0 | 94.15 Neigh | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.46 Comm | 0.042329 | 0.042329 | 0.042329 | 0.0 | 1.78 Output | 0.016313 | 0.016313 | 0.016313 | 0.0 | 0.69 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.04 Other | | 0.06835 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 120978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120978 -9.2440006 -9.2440006 9.44283 -1.7898959 0.089985811 30.0284 -9.2440006 0 121000 -9.2443589 -9.2443589 -1.2731639 -2.6345025 -2.147564 0.96257489 -9.2443589 0 121100 -9.2444073 -9.2444073 0.1903905 0.095156885 -0.088722276 0.5647369 -9.2444073 0 121200 -9.2444087 -9.2444087 -0.085797449 -0.1508927 0.026159102 -0.13265875 -9.2444087 0 121300 -9.2444091 -9.2444091 0.033996949 0.15318716 -0.11705382 0.065857513 -9.2444091 0 121400 -9.2444093 -9.2444093 0.00068785449 0.041046712 0.0061092303 -0.045092379 -9.2444093 0 121500 -9.2444093 -9.2444093 0.018656374 0.032666016 0.01034654 0.012956568 -9.2444093 0 121600 -9.2444094 -9.2444094 0.0075953217 0.0010010173 -0.00026816747 0.022053115 -9.2444094 0 121700 -9.2444094 -9.2444094 -0.0028996308 0.0050376146 -0.0086511222 -0.0050853847 -9.2444094 0 121800 -9.2444094 -9.2444094 0.000166545 4.6601781e-05 0.0003206224 0.00013241082 -9.2444094 0 121900 -9.2444094 -9.2444094 -0.00019424362 -0.00025790575 -0.00020459215 -0.00012023296 -9.2444094 0 122000 -9.2444094 -9.2444094 8.2960535e-05 0.0001454965 3.4697195e-05 6.8687907e-05 -9.2444094 0 122036 -9.2444094 -9.2444094 1.2577652e-08 5.3186598e-08 3.2711116e-08 -4.8164757e-08 -9.2444094 0 Loop time of 3.79669 on 1 procs for 1058 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 = -9.24400064067 -9.24440935649 -9.24440935649 Force two-norm initial, final = 0.0815359 9.2699e-09 Force max component initial, final = 0.0797518 1.95081e-09 Final line search alpha, max atom move = 0.5 9.75406e-10 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5354 | 3.5354 | 3.5354 | 0.0 | 93.12 Neigh | 0.0072529 | 0.0072529 | 0.0072529 | 0.0 | 0.19 Comm | 0.033243 | 0.033243 | 0.033243 | 0.0 | 0.88 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.04 Other | | 0.2189 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 122036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122036 -9.2407467 -9.2407467 7.6868531 -1.7242838 0.11013538 24.674708 -9.2407467 0 122100 -9.2410168 -9.2410168 0.20514805 -0.12627656 1.4191275 -0.67740678 -9.2410168 0 122200 -9.2410249 -9.2410249 0.32258272 -0.22233022 0.55645826 0.63362012 -9.2410249 0 122300 -9.2410257 -9.2410257 -0.10628532 -0.074642801 -0.1734942 -0.070718969 -9.2410257 0 122400 -9.2410258 -9.2410258 0.054939987 0.061033793 0.048987525 0.054798644 -9.2410258 0 122500 -9.2410259 -9.2410259 0.012545246 -0.0091180901 0.00033127678 0.046422551 -9.2410259 0 122600 -9.2410259 -9.2410259 -0.020834314 -0.020725722 -0.050988867 0.0092116464 -9.2410259 0 122700 -9.2410259 -9.2410259 -0.035163442 -0.028285185 -0.038885765 -0.038319375 -9.2410259 0 122800 -9.2410259 -9.2410259 -0.0002137016 0.00027590292 -0.0011066425 0.00018963482 -9.2410259 0 122878 -9.2410259 -9.2410259 -9.9174551e-05 4.2106244e-05 -0.00025670234 -8.2927553e-05 -9.2410259 0 Loop time of 3.08489 on 1 procs for 842 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24074670369 -9.24102589246 -9.24102589246 Force two-norm initial, final = 0.0670427 8.79602e-07 Force max component initial, final = 0.0655608 6.82277e-07 Final line search alpha, max atom move = 1 6.82277e-07 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9079 | 2.9079 | 2.9079 | 0.0 | 94.26 Neigh | 0.0065176 | 0.0065176 | 0.0065176 | 0.0 | 0.21 Comm | 0.052285 | 0.052285 | 0.052285 | 0.0 | 1.69 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.04 Other | | 0.1167 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122878 -9.2381903 -9.2381903 6.020391 -1.5105275 0.10210999 19.46959 -9.2381903 0 122900 -9.2383499 -9.2383499 0.05025513 -1.2696079 1.4256171 -0.0052438053 -9.2383499 0 123000 -9.2383657 -9.2383657 0.035490868 0.060482491 -0.093125479 0.13911559 -9.2383657 0 123100 -9.2383664 -9.2383664 0.0056672787 0.034431381 0.0016334379 -0.019062983 -9.2383664 0 123200 -9.2383665 -9.2383665 5.9522584e-05 0.0072362197 -0.055089413 0.048031761 -9.2383665 0 123300 -9.2383665 -9.2383665 0.0074022959 0.00514332 0.016070344 0.00099322388 -9.2383665 0 123400 -9.2383665 -9.2383665 0.0044859974 0.015708252 0.0015227228 -0.0037729824 -9.2383665 0 123500 -9.2383665 -9.2383665 0.00022717007 0.0024372364 -8.5927846e-05 -0.0016697983 -9.2383665 0 123600 -9.2383665 -9.2383665 0.0001519398 2.3551584e-05 -0.00020286812 0.00063513594 -9.2383665 0 123684 -9.2383665 -9.2383665 3.4628872e-05 7.7938573e-05 9.5624834e-05 -6.9676792e-05 -9.2383665 0 Loop time of 2.58022 on 1 procs for 806 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23819027835 -9.23836648769 -9.23836648769 Force two-norm initial, final = 0.0529301 4.58211e-07 Force max component initial, final = 0.0517492 2.54232e-07 Final line search alpha, max atom move = 1 2.54232e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4514 | 2.4514 | 2.4514 | 0.0 | 95.01 Neigh | 0.019703 | 0.019703 | 0.019703 | 0.0 | 0.76 Comm | 0.030133 | 0.030133 | 0.030133 | 0.0 | 1.17 Output | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.05 Modify | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 0.12 Other | | 0.07449 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123684 -9.2362934 -9.2362934 4.4455711 -1.199418 0.079466516 14.456665 -9.2362934 0 123700 -9.2363765 -9.2363765 -0.35159738 -0.29209633 -0.0085561263 -0.7541397 -9.2363765 0 123800 -9.2363918 -9.2363918 -0.049038488 -0.19185917 -0.017004576 0.06174828 -9.2363918 0 123900 -9.236392 -9.236392 0.00017837626 0.015935873 -0.014727613 -0.00067313051 -9.236392 0 124000 -9.236392 -9.236392 0.018506855 0.0070598524 0.03325573 0.015204984 -9.236392 0 124100 -9.236392 -9.236392 0.00023838433 -0.0083090733 0.013382066 -0.0043578399 -9.236392 0 124200 -9.236392 -9.236392 -0.00059972526 -0.0008579244 -0.00032113311 -0.00062011825 -9.236392 0 124300 -9.236392 -9.236392 -5.2267679e-06 1.002408e-05 -2.1576602e-05 -4.1277818e-06 -9.236392 0 124390 -9.236392 -9.236392 -1.9805642e-09 2.9316233e-09 1.6267006e-08 -2.5140322e-08 -9.236392 0 Loop time of 2.63643 on 1 procs for 706 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 = -9.23629339867 -9.23639202521 -9.23639202521 Force two-norm initial, final = 0.0393192 3.78982e-09 Force max component initial, final = 0.0384361 7.66198e-10 Final line search alpha, max atom move = 0.5 3.83099e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4941 | 2.4941 | 2.4941 | 0.0 | 94.60 Neigh | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.85 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.03 Other | | 0.09762 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124390 -9.235026 -9.235026 2.9531683 -0.82926427 0.048526811 9.6402423 -9.235026 0 124400 -9.2350605 -9.2350605 -2.7293085 -0.66584669 -4.7508894 -2.7711895 -9.2350605 0 124500 -9.2350704 -9.2350704 0.27109696 0.21057444 0.27243447 0.33028196 -9.2350704 0 124600 -9.2350705 -9.2350705 0.0075969505 -0.0071730393 0.013776655 0.016187236 -9.2350705 0 124700 -9.2350705 -9.2350705 -0.0010144048 -0.036609278 0.011902836 0.021663227 -9.2350705 0 124800 -9.2350706 -9.2350706 -0.010564835 -0.012058887 -0.014044662 -0.0055909565 -9.2350706 0 124900 -9.2350706 -9.2350706 -4.143512e-05 -8.477236e-05 8.9265156e-05 -0.00012879816 -9.2350706 0 124971 -9.2350706 -9.2350706 -1.3938294e-06 1.3977283e-05 8.3659421e-06 -2.6524713e-05 -9.2350706 0 Loop time of 1.82181 on 1 procs for 581 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 = -9.23502598166 -9.23507055456 -9.23507055456 Force two-norm initial, final = 0.0262266 1.39007e-07 Force max component initial, final = 0.0256362 7.05371e-08 Final line search alpha, max atom move = 1 7.05371e-08 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7457 | 1.7457 | 1.7457 | 0.0 | 95.82 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.16 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.97 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.04 Other | | 0.05463 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 124971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124971 -9.2343673 -9.2343673 1.5296828 -0.42899396 0.014059992 5.0039823 -9.2343673 0 125000 -9.2343788 -9.2343788 0.083967992 0.099141013 0.081170742 0.07159222 -9.2343788 0 125100 -9.2343795 -9.2343795 0.01220887 0.012484161 0.012963288 0.01117916 -9.2343795 0 125200 -9.2343795 -9.2343795 0.00075256629 0.0043118387 -0.0035260363 0.0014718965 -9.2343795 0 125300 -9.2343795 -9.2343795 0.001964271 0.0023611221 0.001771161 0.0017605298 -9.2343795 0 125332 -9.2343795 -9.2343795 1.2817608e-06 -1.2333063e-05 -7.595763e-06 2.3774109e-05 -9.2343795 0 Loop time of 0.880132 on 1 procs for 361 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 = -9.23436728874 -9.23437950578 -9.23437950578 Force two-norm initial, final = 0.0136133 5.05153e-07 Force max component initial, final = 0.013309 1.21892e-07 Final line search alpha, max atom move = 1 1.21892e-07 Iterations, force evaluations = 361 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83404 | 0.83404 | 0.83404 | 0.0 | 94.76 Neigh | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.25 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 1.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.03266 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125332 -9.2343066 -9.2343066 0.15960696 -0.021774297 -0.021622046 0.52221722 -9.2343066 0 125400 -9.2343067 -9.2343067 -0.014963313 -0.010043945 -0.020210711 -0.014635284 -9.2343067 0 125500 -9.2343067 -9.2343067 0.00016925245 -4.3717961e-05 0.00034394259 0.00020753272 -9.2343067 0 125600 -9.2343067 -9.2343067 6.1175645e-05 0.00015144672 -1.1170357e-05 4.3250574e-05 -9.2343067 0 125688 -9.2343067 -9.2343067 -1.8150065e-08 -9.0379731e-09 -7.6068088e-09 -3.7805413e-08 -9.2343067 0 Loop time of 1.11487 on 1 procs for 356 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2343065508 -9.23430668582 -9.23430668582 Force two-norm initial, final = 0.00141807 3.09671e-09 Force max component initial, final = 0.00138904 7.45482e-10 Final line search alpha, max atom move = 0.5 3.72741e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 0.94 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.04 Other | | 0.04531 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125688 -9.2348432 -9.2348432 -1.1727267 0.37313867 -0.05688972 -3.834429 -9.2348432 0 125700 -9.2348491 -9.2348491 0.2714533 0.44652728 0.3793189 -0.011486277 -9.2348491 0 125800 -9.2348506 -9.2348506 0.0096641017 0.0020609802 0.028418001 -0.0014866761 -9.2348506 0 125900 -9.2348507 -9.2348507 0.012524476 0.020525079 0.0008395165 0.016208831 -9.2348507 0 126000 -9.2348507 -9.2348507 0.00051943249 0.0004396126 0.000133152 0.00098553285 -9.2348507 0 126100 -9.2348507 -9.2348507 -2.3925745e-05 0.00011427748 0.00014827792 -0.00033433263 -9.2348507 0 126125 -9.2348507 -9.2348507 0.00019668349 -0.00026081602 0.00021310698 0.00063775952 -9.2348507 0 Loop time of 1.12848 on 1 procs for 437 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23484321951 -9.23485065784 -9.23485065784 Force two-norm initial, final = 0.0104432 1.92909e-06 Force max component initial, final = 0.0101992 1.69638e-06 Final line search alpha, max atom move = 1 1.69638e-06 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 91.59 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.07 Comm | 0.044465 | 0.044465 | 0.044465 | 0.0 | 3.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.04904 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126125 -9.235987 -9.235987 -2.4820411 0.73780649 -0.090154273 -8.0937755 -9.235987 0 126200 -9.2360182 -9.2360182 0.26370073 0.38919197 0.40127733 0.00063289328 -9.2360182 0 126300 -9.2360197 -9.2360197 0.10759466 0.30665906 0.018028121 -0.0019031921 -9.2360197 0 126400 -9.2360202 -9.2360202 -0.014446312 -0.021680139 0.076072379 -0.097731177 -9.2360202 0 126500 -9.2360207 -9.2360207 -0.066594307 0.047608651 -0.24086545 -0.006526118 -9.2360207 0 126600 -9.2360208 -9.2360208 -0.0006664198 0.0091577485 -0.0059128148 -0.005244193 -9.2360208 0 126700 -9.2360208 -9.2360208 9.4489243e-05 0.00070993228 0.00048237072 -0.00090883528 -9.2360208 0 126800 -9.2360208 -9.2360208 -4.7973457e-06 5.3906174e-05 6.765402e-05 -0.00013595223 -9.2360208 0 126836 -9.2360208 -9.2360208 -2.1393848e-05 -1.0245151e-05 -3.5427335e-05 -1.850906e-05 -9.2360208 0 Loop time of 2.48516 on 1 procs for 711 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 = -9.23598697516 -9.23602077011 -9.23602077011 Force two-norm initial, final = 0.0220306 1.82695e-07 Force max component initial, final = 0.0215274 9.42167e-08 Final line search alpha, max atom move = 0.5 4.71083e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3335 | 2.3335 | 2.3335 | 0.0 | 93.90 Neigh | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.08 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 1.48 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.03 Other | | 0.1121 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126836 -9.2377575 -9.2377575 -3.7824263 1.0553307 -0.1202347 -12.282375 -9.2377575 0 126900 -9.2378327 -9.2378327 0.054882553 0.068320961 0.74716324 -0.65083654 -9.2378327 0 127000 -9.2378359 -9.2378359 0.21155496 0.44280234 0.21288798 -0.021025431 -9.2378359 0 127100 -9.2378364 -9.2378364 0.023497162 0.10687222 -0.11641771 0.080036975 -9.2378364 0 127200 -9.2378368 -9.2378368 0.011258677 -0.11102095 0.21524843 -0.070451454 -9.2378368 0 127300 -9.2378369 -9.2378369 -0.023001759 -0.03203983 -0.038154153 0.0011887063 -9.2378369 0 127400 -9.2378369 -9.2378369 -0.0056732028 -0.0059682652 -0.0021661287 -0.0088852147 -9.2378369 0 127500 -9.2378369 -9.2378369 -0.00084485083 -3.2424356e-05 0.0052269748 -0.007729103 -9.2378369 0 127600 -9.2378369 -9.2378369 0.00060423264 0.00044207626 0.00047879732 0.00089182434 -9.2378369 0 127700 -9.2378369 -9.2378369 -4.1495484e-06 -5.0737384e-05 3.971068e-05 -1.4219409e-06 -9.2378369 0 127740 -9.2378369 -9.2378369 4.1235366e-06 2.8299931e-05 -5.1656836e-06 -1.0763637e-05 -9.2378369 0 Loop time of 3.69963 on 1 procs for 904 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23775748991 -9.23783686017 -9.23783686017 Force two-norm initial, final = 0.0334159 8.51001e-08 Force max component initial, final = 0.0326637 7.52445e-08 Final line search alpha, max atom move = 1 7.52445e-08 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4974 | 3.4974 | 3.4974 | 0.0 | 94.53 Neigh | 0.0049789 | 0.0049789 | 0.0049789 | 0.0 | 0.13 Comm | 0.07965 | 0.07965 | 0.07965 | 0.0 | 2.15 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.04 Other | | 0.116 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 127740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127740 -9.2401837 -9.2401837 -5.0842586 1.3054942 -0.14339727 -16.414873 -9.2401837 0 127800 -9.2403256 -9.2403256 -0.55566881 1.0657766 -1.4414329 -1.2913501 -9.2403256 0 127900 -9.2403284 -9.2403284 -0.002016245 -0.031211841 0.036430411 -0.011267305 -9.2403284 0 128000 -9.2403284 -9.2403284 0.001054451 -0.0072557452 0.00258145 0.0078376481 -9.2403284 0 128075 -9.2403284 -9.2403284 7.8303729e-05 1.7202601e-05 2.3727809e-06 0.00021533581 -9.2403284 0 Loop time of 1.19293 on 1 procs for 335 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 = -9.24018370511 -9.24032842935 -9.24032842935 Force two-norm initial, final = 0.0446352 7.71192e-07 Force max component initial, final = 0.0436449 5.72546e-07 Final line search alpha, max atom move = 1 5.72546e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 92.82 Neigh | 0.022729 | 0.022729 | 0.022729 | 0.0 | 1.91 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 1.82 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.03 Other | | 0.04079 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 128075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128075 -9.2433023 -9.2433023 -6.394824 1.4653401 -0.15485078 -20.494961 -9.2433023 0 128100 -9.2435128 -9.2435128 0.41460309 -0.35819814 0.88148608 0.72052132 -9.2435128 0 128200 -9.2435283 -9.2435283 0.41246389 1.0416547 0.42659825 -0.23086135 -9.2435283 0 128300 -9.2435307 -9.2435307 -0.017451534 -0.19153929 0.2163292 -0.077144509 -9.2435307 0 128400 -9.243532 -9.243532 -0.020348257 -0.035802294 0.098979031 -0.12422151 -9.243532 0 128500 -9.2435327 -9.2435327 0.0019727271 0.010997673 0.023412451 -0.028491943 -9.2435327 0 128600 -9.2435328 -9.2435328 -0.009862708 -0.028916067 -0.01439868 0.013726622 -9.2435328 0 128700 -9.2435328 -9.2435328 0.0017902539 0.002390894 0.0019067929 0.0010730748 -9.2435328 0 128779 -9.2435328 -9.2435328 2.9172601e-05 -1.9181956e-06 1.0921708e-06 8.8343829e-05 -9.2435328 0 Loop time of 2.24539 on 1 procs for 704 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2433022879 -9.2435327794 -9.2435327794 Force two-norm initial, final = 0.0556959 3.72684e-07 Force max component initial, final = 0.0544786 2.3483e-07 Final line search alpha, max atom move = 0.5 1.17415e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1485 | 2.1485 | 2.1485 | 0.0 | 95.69 Neigh | 0.0040855 | 0.0040855 | 0.0040855 | 0.0 | 0.18 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 0.85 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.07266 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 128779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128779 -9.2471789 -9.2471789 -7.1102405 2.3194072 -0.054023539 -23.596105 -9.2471789 0 128800 -9.2474611 -9.2474611 -0.12957232 0.24173187 -1.2283365 0.59788765 -9.2474611 0 128900 -9.2475025 -9.2475025 -0.063088236 -0.043309734 -0.19202586 0.046070886 -9.2475025 0 129000 -9.2475028 -9.2475028 0.044949007 0.072126731 -0.032772162 0.095492453 -9.2475028 0 129100 -9.2475028 -9.2475028 -0.013347869 0.039053588 -0.022857612 -0.056239582 -9.2475028 0 129200 -9.2475028 -9.2475028 0.0024423894 0.0034185987 0.0022714455 0.0016371239 -9.2475028 0 129300 -9.2475028 -9.2475028 -2.8210347e-05 -0.00012975948 0.00012533582 -8.0207378e-05 -9.2475028 0 129400 -9.2475028 -9.2475028 -0.00029875859 -0.0003677879 -0.00043190671 -9.658118e-05 -9.2475028 0 129485 -9.2475028 -9.2475028 -1.9723713e-08 -7.0082097e-09 -3.2345991e-08 -1.9816939e-08 -9.2475028 0 Loop time of 2.47213 on 1 procs for 706 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 = -9.24717885053 -9.24750283076 -9.24750283076 Force two-norm initial, final = 0.0643314 5.88526e-09 Force max component initial, final = 0.0627006 1.0676e-09 Final line search alpha, max atom move = 0.5 5.33798e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3162 | 2.3162 | 2.3162 | 0.0 | 93.69 Neigh | 0.006712 | 0.006712 | 0.006712 | 0.0 | 0.27 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 0.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.03 Other | | 0.1282 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 129485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129485 -9.251832 -9.251832 -8.4247084 2.226021 -0.051815845 -27.44833 -9.251832 0 129500 -9.2522117 -9.2522117 -3.8143717 -9.0802063 3.7357307 -6.0986394 -9.2522117 0 129600 -9.2522817 -9.2522817 0.058657364 0.2549162 -0.2673771 0.18843299 -9.2522817 0 129700 -9.2522825 -9.2522825 0.10138689 -0.013389125 -0.1090603 0.42661011 -9.2522825 0 129800 -9.2522832 -9.2522832 -0.0320037 0.04864519 0.05930717 -0.20396346 -9.2522832 0 129900 -9.2522835 -9.2522835 -0.09320902 -0.14213831 -0.078819316 -0.058669437 -9.2522835 0 130000 -9.2522836 -9.2522836 -0.010868367 -0.01387496 -0.054487295 0.035757154 -9.2522836 0 130100 -9.2522836 -9.2522836 0.011045785 0.0074412873 0.013635418 0.012060649 -9.2522836 0 130200 -9.2522836 -9.2522836 0.0077370973 0.0084155844 0.010572733 0.0042229745 -9.2522836 0 130300 -9.2522836 -9.2522836 -0.00041352229 -0.0004974489 -0.00069630959 -4.6808368e-05 -9.2522836 0 130400 -9.2522836 -9.2522836 0.00029435439 0.00052225197 0.00069489274 -0.00033408153 -9.2522836 0 130500 -9.2522836 -9.2522836 -3.8957444e-05 -8.1469932e-05 -9.0010919e-05 5.4608521e-05 -9.2522836 0 130542 -9.2522836 -9.2522836 1.9090789e-09 7.7722827e-08 -5.3908868e-08 -1.8086722e-08 -9.2522836 0 Loop time of 3.69411 on 1 procs for 1057 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 = -9.25183198047 -9.25228360857 -9.25228360857 Force two-norm initial, final = 0.07471 5.71108e-09 Force max component initial, final = 0.0729089 1.30026e-09 Final line search alpha, max atom move = 0.5 6.5013e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5085 | 3.5085 | 3.5085 | 0.0 | 94.98 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 0.28 Comm | 0.032121 | 0.032121 | 0.032121 | 0.0 | 0.87 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.04 Other | | 0.1416 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 130542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130542 -9.257313 -9.257313 -9.7284523 1.8997094 0.047100275 -31.132167 -9.257313 0 130600 -9.2578613 -9.2578613 2.1477649 2.0336476 0.40894459 4.0007025 -9.2578613 0 130700 -9.257898 -9.257898 -0.43670301 -1.0551595 -0.25851297 0.003563435 -9.257898 0 130800 -9.2578985 -9.2578985 0.086345096 0.14208392 -0.032841325 0.14979269 -9.2578985 0 130900 -9.2578986 -9.2578986 -0.051242777 -0.17240483 -0.069875401 0.0885519 -9.2578986 0 131000 -9.2578987 -9.2578987 -0.0056630185 -0.0036606873 -0.009331541 -0.0039968272 -9.2578987 0 131100 -9.2578987 -9.2578987 -0.029898722 -0.043131639 -0.020720656 -0.02584387 -9.2578987 0 131200 -9.2578987 -9.2578987 -0.0010872603 -7.246533e-05 0.00091982985 -0.0041091454 -9.2578987 0 131300 -9.2578987 -9.2578987 0.0001181703 8.5904785e-05 0.0013346473 -0.0010660411 -9.2578987 0 131400 -9.2578987 -9.2578987 -0.00010407424 0.00014077111 -0.0005222435 6.9249664e-05 -9.2578987 0 131500 -9.2578987 -9.2578987 0.00016754212 0.00017145294 0.00050782493 -0.0001766515 -9.2578987 0 131519 -9.2578987 -9.2578987 0.00013972435 -0.00053077871 0.0013296528 -0.00037970106 -9.2578987 0 Loop time of 3.21114 on 1 procs for 977 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 = -9.25731296154 -9.25789872982 -9.25789872982 Force two-norm initial, final = 0.0846107 3.95045e-06 Force max component initial, final = 0.082655 3.52862e-06 Final line search alpha, max atom move = 1 3.52862e-06 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9752 | 2.9752 | 2.9752 | 0.0 | 92.65 Neigh | 0.015467 | 0.015467 | 0.015467 | 0.0 | 0.48 Comm | 0.045657 | 0.045657 | 0.045657 | 0.0 | 1.42 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.04 Other | | 0.1733 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 131519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131519 -9.2636139 -9.2636139 -11.858796 0.1199452 0.28719974 -35.983534 -9.2636139 0 131600 -9.264378 -9.264378 0.85659948 0.67918484 0.85794833 1.0326653 -9.264378 0 131700 -9.264388 -9.264388 -0.081370037 0.11665809 -0.28490998 -0.075858221 -9.264388 0 131800 -9.2643899 -9.2643899 0.046270279 -0.07755912 0.21789986 -0.0015299064 -9.2643899 0 131900 -9.2643912 -9.2643912 0.24740704 0.18254569 0.30546464 0.25421079 -9.2643912 0 132000 -9.2643913 -9.2643913 0.015261142 0.038321305 -0.015869531 0.02333165 -9.2643913 0 132100 -9.2643913 -9.2643913 -4.787161e-05 -0.0047472265 0.0014136485 0.0031899632 -9.2643913 0 132200 -9.2643913 -9.2643913 -1.7197395e-05 -0.0011133032 0.00016555537 0.00089615563 -9.2643913 0 132255 -9.2643913 -9.2643913 2.5477517e-05 8.1392482e-06 9.3423008e-06 5.8951003e-05 -9.2643913 0 Loop time of 1.93919 on 1 procs for 736 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 = -9.26361394781 -9.26439130714 -9.26439130714 Force two-norm initial, final = 0.0974641 1.97245e-07 Force max component initial, final = 0.0954867 1.56435e-07 Final line search alpha, max atom move = 0.5 7.82176e-08 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8287 | 1.8287 | 1.8287 | 0.0 | 94.30 Neigh | 0.01537 | 0.01537 | 0.01537 | 0.0 | 0.79 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 1.14 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.07199 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132255 -9.2708114 -9.2708114 -12.97427 -1.407009 0.45974737 -37.975547 -9.2708114 0 132300 -9.2716569 -9.2716569 0.66795336 1.0095695 0.49376861 0.50052195 -9.2716569 0 132400 -9.2716917 -9.2716917 -0.60984413 -0.50922696 -0.82302851 -0.49727692 -9.2716917 0 132500 -9.2716935 -9.2716935 0.16016542 0.018748013 0.27391196 0.1878363 -9.2716935 0 132600 -9.271694 -9.271694 -0.083140899 0.004072317 -0.21325068 -0.040244336 -9.271694 0 132700 -9.2716944 -9.2716944 0.029290515 0.076078302 0.046836333 -0.035043092 -9.2716944 0 132800 -9.2716944 -9.2716944 -0.0014326269 -0.0012021024 0.0001435869 -0.0032393652 -9.2716944 0 132849 -9.2716944 -9.2716944 0.00020765324 -8.7760785e-05 0.00018537675 0.00052534376 -9.2716944 0 Loop time of 1.88935 on 1 procs for 594 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27081144744 -9.27169444513 -9.27169444513 Force two-norm initial, final = 0.103009 1.56637e-06 Force max component initial, final = 0.10071 1.39325e-06 Final line search alpha, max atom move = 1 1.39325e-06 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 94.65 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 0.74 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.06842 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 132849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132849 -9.2785183 -9.2785183 -12.933051 -1.2974262 1.226453 -38.728181 -9.2785183 0 132900 -9.2794197 -9.2794197 0.2351917 0.32568401 0.22696655 0.15292454 -9.2794197 0 133000 -9.2794565 -9.2794565 0.12092209 -0.10895424 -0.46327139 0.93499192 -9.2794565 0 133100 -9.279457 -9.279457 -0.0082256581 -0.0090279047 -0.014243792 -0.001405277 -9.279457 0 133200 -9.279457 -9.279457 0.00087925739 0.00099358359 0.0010299569 0.00061423164 -9.279457 0 133300 -9.279457 -9.279457 5.566338e-05 5.1642221e-05 1.8665269e-05 9.668265e-05 -9.279457 0 133319 -9.279457 -9.279457 -0.0002322598 -0.00018042904 -0.00029812131 -0.00021822906 -9.279457 0 Loop time of 1.17073 on 1 procs for 470 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 = -9.27851833845 -9.27945697363 -9.27945697363 Force two-norm initial, final = 0.105095 1.09224e-06 Force max component initial, final = 0.102642 7.89668e-07 Final line search alpha, max atom move = 1 7.89668e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 93.06 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 0.86 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 1.28 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.05 Other | | 0.05546 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 133319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133319 -9.28627 -9.28627 -13.049449 -3.6521549 2.0274676 -37.523658 -9.28627 0 133400 -9.2871595 -9.2871595 1.5554299 2.6547882 1.5650438 0.44645777 -9.2871595 0 133500 -9.2871648 -9.2871648 0.23860107 0.35723628 0.13846189 0.22010504 -9.2871648 0 133600 -9.2871655 -9.2871655 -0.0063290194 0.062275847 -0.044906193 -0.036356712 -9.2871655 0 133700 -9.2871658 -9.2871658 -0.038120607 0.040176728 -0.022529449 -0.1320091 -9.2871658 0 133800 -9.2871658 -9.2871658 0.0035564393 0.0022282531 0.0089917691 -0.00055070425 -9.2871658 0 133900 -9.2871658 -9.2871658 0.0012464005 0.0010182605 0.0015906653 0.0011302757 -9.2871658 0 133994 -9.2871658 -9.2871658 -1.0094614e-06 -2.8126487e-06 -2.0599071e-06 1.8441717e-06 -9.2871658 0 Loop time of 1.95985 on 1 procs for 675 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28626996746 -9.28716578014 -9.28716578014 Force two-norm initial, final = 0.102343 1.49974e-08 Force max component initial, final = 0.0993892 7.44487e-09 Final line search alpha, max atom move = 1 7.44487e-09 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8441 | 1.8441 | 1.8441 | 0.0 | 94.10 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 0.81 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 1.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.07783 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 133994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133994 -9.2933578 -9.2933578 -12.031961 -5.8037774 2.8160719 -33.108179 -9.2933578 0 134000 -9.2938243 -9.2938243 -5.5427301 -4.9162114 -6.696915 -5.0150637 -9.2938243 0 134100 -9.294067 -9.294067 0.064628849 0.062953028 0.08672224 0.044211278 -9.294067 0 134200 -9.2940714 -9.2940714 -0.090037034 -0.066322191 -0.11304999 -0.09073892 -9.2940714 0 134300 -9.2940716 -9.2940716 0.041765869 0.046155747 0.036334589 0.042807271 -9.2940716 0 134400 -9.2940716 -9.2940716 -0.019153611 -0.034111902 -0.010748288 -0.012600643 -9.2940716 0 134500 -9.2940716 -9.2940716 0.00058022494 -4.8117975e-05 0.0012401109 0.00054868193 -9.2940716 0 134537 -9.2940716 -9.2940716 -6.9433299e-05 -0.00021775776 -0.00012507537 0.00013453323 -9.2940716 0 Loop time of 2.00835 on 1 procs for 543 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 = -9.29335777091 -9.29407159151 -9.29407159151 Force two-norm initial, final = 0.0914027 8.17773e-07 Force max component initial, final = 0.0876434 5.76109e-07 Final line search alpha, max atom move = 1 5.76109e-07 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 91.83 Neigh | 0.032739 | 0.032739 | 0.032739 | 0.0 | 1.63 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 0.94 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.1114 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 134537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134537 -9.2988615 -9.2988615 -8.9892685 -7.4368175 5.2470841 -24.778072 -9.2988615 0 134600 -9.2992342 -9.2992342 0.84104163 0.85631775 0.48395932 1.1828478 -9.2992342 0 134700 -9.2992427 -9.2992427 0.12636781 0.50134623 0.0097900915 -0.1320329 -9.2992427 0 134800 -9.2992455 -9.2992455 0.17887695 0.30634412 -0.11930536 0.3495921 -9.2992455 0 134900 -9.2992487 -9.2992487 0.089285973 0.027871002 0.073516959 0.16646996 -9.2992487 0 135000 -9.2992502 -9.2992502 0.022129347 -0.044810199 0.0540684 0.057129841 -9.2992502 0 135100 -9.2992503 -9.2992503 -0.0094728207 0.0028211716 -0.012277881 -0.018961752 -9.2992503 0 135200 -9.2992503 -9.2992503 0.007090751 0.0072809726 0.0069207764 0.007070504 -9.2992503 0 135300 -9.2992503 -9.2992503 -0.0022335417 -0.0027335628 0.00085715884 -0.0048242211 -9.2992503 0 135400 -9.2992503 -9.2992503 -0.0020640547 -0.0019782784 -4.4502924e-05 -0.0041693827 -9.2992503 0 135500 -9.2992503 -9.2992503 -0.00043860879 -0.0007190466 -0.00060748777 1.0708012e-05 -9.2992503 0 135600 -9.2992503 -9.2992503 7.9274105e-05 -7.536409e-06 0.00026026733 -1.4908612e-05 -9.2992503 0 135700 -9.2992503 -9.2992503 -0.00043452022 -0.00055926937 -0.00060765565 -0.00013663563 -9.2992503 0 135800 -9.2992503 -9.2992503 0.00047079501 0.0004222173 0.00040170681 0.00058846091 -9.2992503 0 135804 -9.2992503 -9.2992503 0.00039931414 0.00032998231 0.00033794801 0.00053001211 -9.2992503 0 Loop time of 4.23496 on 1 procs for 1267 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29886145037 -9.29925025426 -9.29925025426 Force two-norm initial, final = 0.0713996 1.89185e-06 Force max component initial, final = 0.0655574 1.40244e-06 Final line search alpha, max atom move = 1 1.40244e-06 Iterations, force evaluations = 1267 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9985 | 3.9985 | 3.9985 | 0.0 | 94.42 Neigh | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 0.23 Comm | 0.071126 | 0.071126 | 0.071126 | 0.0 | 1.68 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.05 Other | | 0.1533 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 135804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135804 -9.301844 -9.301844 -4.8650851 -8.7759994 7.2680634 -13.087319 -9.301844 0 135900 -9.3019479 -9.3019479 0.091766594 0.82635635 -0.25561458 -0.29544198 -9.3019479 0 136000 -9.3019519 -9.3019519 -0.13069722 -0.32012711 -0.40180243 0.32983788 -9.3019519 0 136100 -9.3019529 -9.3019529 0.026070091 -0.051449666 0.16078657 -0.031126628 -9.3019529 0 136200 -9.301953 -9.301953 -0.015755499 -0.02383453 -0.0076565134 -0.015775453 -9.301953 0 136300 -9.301953 -9.301953 -0.019741759 -0.01482944 -0.02108761 -0.023308226 -9.301953 0 136400 -9.301953 -9.301953 -0.012220668 0.0076819435 -0.019853508 -0.024490439 -9.301953 0 136500 -9.301953 -9.301953 0.0014300831 0.010286858 0.0025440033 -0.0085406115 -9.301953 0 136596 -9.301953 -9.301953 8.2228957e-05 0.0010108593 -0.00043450844 -0.00032966402 -9.301953 0 Loop time of 2.60507 on 1 procs for 792 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30184398135 -9.30195304596 -9.30195304596 Force two-norm initial, final = 0.0465754 3.07466e-06 Force max component initial, final = 0.0346142 2.67356e-06 Final line search alpha, max atom move = 1 2.67356e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.434 | 2.434 | 2.434 | 0.0 | 93.43 Neigh | 0.005487 | 0.005487 | 0.005487 | 0.0 | 0.21 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.96 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.05 Other | | 0.1393 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136596 -9.3020676 -9.3020676 -0.26280504 -9.2407587 8.9399915 -0.4876479 -9.3020676 0 136600 -9.3020734 -9.3020734 0.10448359 0.078010693 0.12232034 0.11311974 -9.3020734 0 136700 -9.3020736 -9.3020736 -0.024218659 -0.017609105 -0.03195892 -0.023087952 -9.3020736 0 136800 -9.3020736 -9.3020736 0.0078994343 0.016583395 0.0030850494 0.0040298583 -9.3020736 0 136900 -9.3020736 -9.3020736 -0.00044214028 -0.00028268191 -0.0015588828 0.00051514384 -9.3020736 0 137000 -9.3020736 -9.3020736 -0.00011327032 9.4748207e-05 -0.00041322963 -2.1329534e-05 -9.3020736 0 137049 -9.3020736 -9.3020736 -0.00012456924 -0.00014672405 -0.0001692873 -5.7696388e-05 -9.3020736 0 Loop time of 1.26369 on 1 procs for 453 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30206763952 -9.30207357915 -9.30207357915 Force two-norm initial, final = 0.0340261 6.28333e-07 Force max component initial, final = 0.0244363 4.47551e-07 Final line search alpha, max atom move = 1 4.47551e-07 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 1.15 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.0469 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137049 -9.2995657 -9.2995657 4.6772242 0.90945906 0.52235726 12.599856 -9.2995657 0 137100 -9.2996532 -9.2996532 -0.056546353 -0.037833848 -0.038457392 -0.093347819 -9.2996532 0 137200 -9.2996551 -9.2996551 0.016707637 0.0018005599 -0.068820066 0.11714242 -9.2996551 0 137300 -9.2996551 -9.2996551 0.0034408041 -0.02856874 0.045863307 -0.0069721544 -9.2996551 0 137400 -9.2996551 -9.2996551 -0.0015161553 -0.0020039572 -0.0011647906 -0.0013797181 -9.2996551 0 137437 -9.2996551 -9.2996551 -9.9574156e-05 -0.00079563519 -0.00020970952 0.00070662225 -9.2996551 0 Loop time of 1.11227 on 1 procs for 388 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29956572874 -9.29965514882 -9.29965514882 Force two-norm initial, final = 0.0343046 3.10569e-06 Force max component initial, final = 0.0333187 2.10433e-06 Final line search alpha, max atom move = 1 2.10433e-06 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 92.83 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.33 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 2.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.04743 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 137437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137437 -9.2971706 -9.2971706 4.88337 -7.2960391 9.0868788 12.85927 -9.2971706 0 137500 -9.2972655 -9.2972655 -0.021783844 -0.0089683281 0.17100902 -0.22739223 -9.2972655 0 137600 -9.2972663 -9.2972663 -0.014501077 0.034032999 -0.0014885869 -0.076047641 -9.2972663 0 137700 -9.2972664 -9.2972664 -0.051634728 -0.072638777 -0.055330857 -0.026934549 -9.2972664 0 137800 -9.2972665 -9.2972665 -0.01961641 -0.021094048 -0.023250599 -0.014504583 -9.2972665 0 137900 -9.2972666 -9.2972666 0.00059491041 -0.011661806 0.0031159178 0.01033062 -9.2972666 0 138000 -9.2972666 -9.2972666 -0.00090578668 -0.0014994442 6.4941726e-05 -0.0012828576 -9.2972666 0 138100 -9.2972666 -9.2972666 0.00021661617 0.00010020015 0.00032939418 0.00022025419 -9.2972666 0 138149 -9.2972666 -9.2972666 -1.2701642e-06 -1.5216097e-06 -8.7659433e-07 -1.4122885e-06 -9.2972666 0 Loop time of 2.29654 on 1 procs for 712 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29717058577 -9.29726658001 -9.29726658001 Force two-norm initial, final = 0.046556 6.89356e-08 Force max component initial, final = 0.0340101 1.66053e-08 Final line search alpha, max atom move = 0.5 8.30263e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2002 | 2.2002 | 2.2002 | 0.0 | 95.81 Neigh | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.08 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.97 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.07095 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138149 -9.2937066 -9.2937066 6.6387608 -7.226184 8.8150028 18.327464 -9.2937066 0 138200 -9.2938821 -9.2938821 0.15528589 0.39408198 -0.17952611 0.25130181 -9.2938821 0 138300 -9.2938899 -9.2938899 0.063758994 -0.39204808 -0.064905439 0.6482305 -9.2938899 0 138400 -9.2938907 -9.2938907 -0.030897559 -0.12130747 -0.023581077 0.052195872 -9.2938907 0 138500 -9.2938907 -9.2938907 0.0015772133 -0.00015479197 0.0048534958 3.2936167e-05 -9.2938907 0 138600 -9.2938907 -9.2938907 -0.00050248352 -0.00051854695 -0.0014243874 0.00043548379 -9.2938907 0 138700 -9.2938907 -9.2938907 4.5866942e-07 -1.6819424e-07 -3.3166877e-07 1.8758713e-06 -9.2938907 0 138760 -9.2938907 -9.2938907 2.1160857e-08 -1.1906293e-07 1.6398982e-07 1.8555674e-08 -9.2938907 0 Loop time of 2.21666 on 1 procs for 611 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 = -9.29370662702 -9.29389070939 -9.29389070939 Force two-norm initial, final = 0.0581518 7.99002e-10 Force max component initial, final = 0.0484804 4.3383e-10 Final line search alpha, max atom move = 1 4.3383e-10 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 94.43 Neigh | 0.0046024 | 0.0046024 | 0.0046024 | 0.0 | 0.21 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 1.02 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.06 Other | | 0.09465 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 138760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138760 -9.2900233 -9.2900233 6.9558741 -6.2360711 7.2253786 19.878315 -9.2900233 0 138800 -9.2902331 -9.2902331 0.2384026 0.31230661 0.089585354 0.31331585 -9.2902331 0 138900 -9.2902463 -9.2902463 0.0069986331 0.032577088 -0.046969976 0.035388787 -9.2902463 0 139000 -9.2902464 -9.2902464 0.00931873 0.068897839 -0.016106572 -0.024835076 -9.2902464 0 139100 -9.2902464 -9.2902464 0.00064461551 0.0053412648 -0.0069006559 0.0034932377 -9.2902464 0 139200 -9.2902464 -9.2902464 0.0063264712 0.008116371 0.0038945707 0.0069684719 -9.2902464 0 139300 -9.2902464 -9.2902464 -0.0050288318 -0.0050904019 -0.0056896626 -0.0043064311 -9.2902464 0 139400 -9.2902464 -9.2902464 0.002873222 0.0018332374 0.005276143 0.0015102857 -9.2902464 0 139500 -9.2902464 -9.2902464 0.00012121298 0.00050950817 -0.00022475663 7.888739e-05 -9.2902464 0 139600 -9.2902464 -9.2902464 9.3655694e-06 -0.00013122636 9.8355667e-05 6.0967402e-05 -9.2902464 0 139700 -9.2902464 -9.2902464 -6.95425e-06 9.466468e-06 -9.8035666e-06 -2.0525651e-05 -9.2902464 0 139750 -9.2902464 -9.2902464 -4.8440785e-07 -1.9839597e-07 -8.6850682e-07 -3.8632076e-07 -9.2902464 0 Loop time of 4.03044 on 1 procs for 990 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 = -9.29002331091 -9.29024642334 -9.29024642334 Force two-norm initial, final = 0.0595433 2.9697e-09 Force max component initial, final = 0.0525948 2.29839e-09 Final line search alpha, max atom move = 1 2.29839e-09 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8163 | 3.8163 | 3.8163 | 0.0 | 94.69 Neigh | 0.00295 | 0.00295 | 0.00295 | 0.0 | 0.07 Comm | 0.047424 | 0.047424 | 0.047424 | 0.0 | 1.18 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.04 Other | | 0.1619 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 139750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139750 -9.2866642 -9.2866642 6.4841735 -4.9951825 5.8766726 18.571031 -9.2866642 0 139800 -9.2868378 -9.2868378 0.28024115 -0.015966037 0.051884548 0.80480493 -9.2868378 0 139900 -9.286845 -9.286845 0.21416215 -0.23300084 0.91758323 -0.042095928 -9.286845 0 140000 -9.2868461 -9.2868461 0.077289926 0.31927202 -0.076925338 -0.010476902 -9.2868461 0 140100 -9.2868463 -9.2868463 0.057785784 -0.032048154 0.020148666 0.18525684 -9.2868463 0 140200 -9.2868464 -9.2868464 0.012319971 0.017904803 0.0069325351 0.012122576 -9.2868464 0 140300 -9.2868464 -9.2868464 0.00030630322 0.016989585 -0.0070516641 -0.0090190108 -9.2868464 0 140400 -9.2868464 -9.2868464 -0.0093839323 -0.0059784746 -0.012418165 -0.0097551576 -9.2868464 0 140500 -9.2868464 -9.2868464 0.00062230924 0.00062489398 0.00062498205 0.0006170517 -9.2868464 0 140600 -9.2868464 -9.2868464 0.0005237954 0.00092368618 0.00083833832 -0.00019063829 -9.2868464 0 140660 -9.2868464 -9.2868464 -9.8257873e-05 -8.5667272e-05 -8.6568544e-05 -0.0001225378 -9.2868464 0 Loop time of 3.70437 on 1 procs for 910 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28666424679 -9.28684640454 -9.28684640454 Force two-norm initial, final = 0.0543496 4.6297e-07 Force max component initial, final = 0.0491501 3.24291e-07 Final line search alpha, max atom move = 1 3.24291e-07 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5397 | 3.5397 | 3.5397 | 0.0 | 95.55 Neigh | 0.0087104 | 0.0087104 | 0.0087104 | 0.0 | 0.24 Comm | 0.045796 | 0.045796 | 0.045796 | 0.0 | 1.24 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.04 Other | | 0.1083 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140660 -9.2838377 -9.2838377 5.4213324 -4.1891765 4.8153818 15.637792 -9.2838377 0 140700 -9.2839597 -9.2839597 -0.065242634 0.35227291 0.061282333 -0.60928315 -9.2839597 0 140800 -9.2839638 -9.2839638 0.30919833 0.20155609 0.58128476 0.14475413 -9.2839638 0 140900 -9.2839651 -9.2839651 -0.26656512 -0.19069587 -0.37268214 -0.23631736 -9.2839651 0 141000 -9.283966 -9.283966 -0.12741889 -0.051318775 -0.21810304 -0.11283484 -9.283966 0 141100 -9.2839664 -9.2839664 0.043232345 -0.038755095 0.10377108 0.064681048 -9.2839664 0 141200 -9.2839665 -9.2839665 -0.015729697 -0.030471559 0.021565006 -0.038282538 -9.2839665 0 141300 -9.2839665 -9.2839665 -0.03302464 -0.024508427 -0.045907292 -0.028658201 -9.2839665 0 141400 -9.2839666 -9.2839666 -0.0033466943 -0.0041471707 -0.0029966622 -0.0028962502 -9.2839666 0 141500 -9.2839666 -9.2839666 -2.8541708e-05 2.9163115e-05 -0.00013022816 1.5439923e-05 -9.2839666 0 141600 -9.2839666 -9.2839666 1.1842153e-05 9.7888347e-06 1.3293341e-05 1.2444284e-05 -9.2839666 0 141700 -9.2839666 -9.2839666 -4.0395286e-09 4.9780986e-09 9.6793644e-09 -2.6776049e-08 -9.2839666 0 141717 -9.2839666 -9.2839666 -4.3221573e-10 5.2932732e-10 -1.3057965e-09 -5.2017805e-10 -9.2839666 0 Loop time of 3.32815 on 1 procs for 1057 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 = -9.28383774334 -9.28396655281 -9.28396655281 Force two-norm initial, final = 0.0456498 3.12699e-11 Force max component initial, final = 0.0413967 8.57578e-12 Final line search alpha, max atom move = 0.5 4.28789e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1426 | 3.1426 | 3.1426 | 0.0 | 94.42 Neigh | 0.0061839 | 0.0061839 | 0.0061839 | 0.0 | 0.19 Comm | 0.042641 | 0.042641 | 0.042641 | 0.0 | 1.28 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.05 Other | | 0.1348 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141717 -9.2817179 -9.2817179 4.3044719 -2.5867089 3.6659512 11.834173 -9.2817179 0 141800 -9.2817914 -9.2817914 0.066448865 -0.022116142 0.11187606 0.10958667 -9.2817914 0 141900 -9.2817918 -9.2817918 -0.057626423 -0.029883503 -0.14140597 -0.0015897948 -9.2817918 0 142000 -9.2817918 -9.2817918 -0.010083661 -0.004935416 -0.0044914988 -0.020824068 -9.2817918 0 142100 -9.2817918 -9.2817918 0.017181233 0.014172352 0.014887563 0.022483783 -9.2817918 0 142200 -9.2817918 -9.2817918 -0.0048985091 -0.0045904849 -0.0040789514 -0.0060260911 -9.2817918 0 142300 -9.2817918 -9.2817918 0.00031718946 0.00028955795 0.00031582551 0.00034618493 -9.2817918 0 142400 -9.2817918 -9.2817918 -1.756871e-05 -1.1975229e-05 -2.9712045e-05 -1.1018855e-05 -9.2817918 0 142411 -9.2817918 -9.2817918 -9.5705518e-05 -0.00014416701 -9.9469249e-05 -4.34803e-05 -9.2817918 0 Loop time of 2.3982 on 1 procs for 694 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28171790411 -9.28179181637 -9.28179181637 Force two-norm initial, final = 0.034216 4.78376e-07 Force max component initial, final = 0.031334 3.81798e-07 Final line search alpha, max atom move = 1 3.81798e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2679 | 2.2679 | 2.2679 | 0.0 | 94.56 Neigh | 0.0045183 | 0.0045183 | 0.0045183 | 0.0 | 0.19 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.102 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 142411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142411 -9.280352 -9.280352 2.7234936 -1.5409532 2.2620867 7.4493473 -9.280352 0 142500 -9.2803801 -9.2803801 -0.14357816 -0.47445291 -0.16144893 0.20516737 -9.2803801 0 142600 -9.2803812 -9.2803812 -0.0017201505 0.021242781 0.12536471 -0.15176794 -9.2803812 0 142700 -9.2803814 -9.2803814 -0.041164393 -0.04780786 -0.078550606 0.0028652871 -9.2803814 0 142800 -9.2803814 -9.2803814 -0.047358833 0.023739284 -0.03069359 -0.13512219 -9.2803814 0 142900 -9.2803815 -9.2803815 -7.0930618e-06 0.00090676893 0.0010161062 -0.0019441543 -9.2803815 0 142996 -9.2803815 -9.2803815 3.1290701e-05 2.4130122e-05 2.8800743e-05 4.0941239e-05 -9.2803815 0 Loop time of 1.72066 on 1 procs for 585 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28035201814 -9.28038145101 -9.28038145101 Force two-norm initial, final = 0.0214552 1.85093e-07 Force max component initial, final = 0.0197272 1.08419e-07 Final line search alpha, max atom move = 1 1.08419e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6442 | 1.6442 | 1.6442 | 0.0 | 95.56 Neigh | 0.0029693 | 0.0029693 | 0.0029693 | 0.0 | 0.17 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 1.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.05 Other | | 0.05448 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 142996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142996 -9.2797844 -9.2797844 1.3865247 -0.11601549 1.269073 3.0065164 -9.2797844 0 143000 -9.2797851 -9.2797851 -0.93176451 -2.1030019 -2.3135826 1.6212909 -9.2797851 0 143100 -9.2797892 -9.2797892 0.053735726 0.032986496 -0.021532886 0.14975357 -9.2797892 0 143200 -9.2797892 -9.2797892 -0.0060189259 -0.0066280545 -0.0045132837 -0.0069154394 -9.2797892 0 143300 -9.2797892 -9.2797892 0.0051586171 0.017174974 0.0035874518 -0.0052865744 -9.2797892 0 143400 -9.2797892 -9.2797892 0.00063416799 0.0011111741 0.00049277084 0.00029855908 -9.2797892 0 143431 -9.2797892 -9.2797892 -6.0458948e-05 9.7344778e-05 -0.0002143753 -6.4346318e-05 -9.2797892 0 Loop time of 1.09561 on 1 procs for 435 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27978443395 -9.27978919992 -9.27978919992 Force two-norm initial, final = 0.00881589 1.51072e-06 Force max component initial, final = 0.00796265 5.6779e-07 Final line search alpha, max atom move = 1 5.6779e-07 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 93.94 Neigh | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.14 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 1.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.05 Other | | 0.05129 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143431 -9.2800404 -9.2800404 -0.88964248 0.20925146 -1.090784 -1.7873949 -9.2800404 0 143500 -9.2800422 -9.2800422 0.036835719 0.013974856 0.020677016 0.075855284 -9.2800422 0 143600 -9.2800422 -9.2800422 0.015331532 0.016511166 0.017831892 0.011651537 -9.2800422 0 143700 -9.2800422 -9.2800422 0.0021124218 0.0050174567 0.0048673679 -0.0035475594 -9.2800422 0 143800 -9.2800422 -9.2800422 -5.2970542e-06 3.0954517e-05 -3.0034674e-05 -1.6811006e-05 -9.2800422 0 143821 -9.2800422 -9.2800422 -2.4290516e-06 1.7704659e-05 -1.5469511e-05 -9.5223029e-06 -9.2800422 0 Loop time of 1.68685 on 1 procs for 390 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 = -9.28004039593 -9.28004223443 -9.28004223443 Force two-norm initial, final = 0.00567527 2.2912e-07 Force max component initial, final = 0.0047341 4.96807e-08 Final line search alpha, max atom move = 0.5 2.48403e-08 Iterations, force evaluations = 390 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028767 | 0.028767 | 0.028767 | 0.0 | 1.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.1297 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143821 -9.2811464 -9.2811464 -2.1961698 1.3070277 -1.7884134 -6.1071238 -9.2811464 0 143900 -9.2811672 -9.2811672 0.17158828 0.0061824565 0.073564227 0.43501816 -9.2811672 0 144000 -9.2811674 -9.2811674 -0.0011374473 -0.0074630782 0.014206188 -0.010155452 -9.2811674 0 144100 -9.2811675 -9.2811675 -0.0038184581 0.0015681771 0.0050716892 -0.018095241 -9.2811675 0 144200 -9.2811675 -9.2811675 0.0033912451 0.0022835927 0.0035199174 0.0043702253 -9.2811675 0 144300 -9.2811675 -9.2811675 0.00098892149 0.0017739762 0.00054356167 0.00064922655 -9.2811675 0 144400 -9.2811675 -9.2811675 0.00027424033 0.00024173302 0.0011679315 -0.00058694351 -9.2811675 0 144500 -9.2811675 -9.2811675 -0.00014430812 3.1733713e-05 -5.8108802e-05 -0.00040654928 -9.2811675 0 144528 -9.2811675 -9.2811675 1.2368095e-07 -3.5178203e-07 2.9190365e-07 4.3092122e-07 -9.2811675 0 Loop time of 2.59623 on 1 procs for 707 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2811464354 -9.28116745371 -9.28116745371 Force two-norm initial, final = 0.0175711 3.56461e-08 Force max component initial, final = 0.0161748 8.00715e-09 Final line search alpha, max atom move = 0.5 4.00357e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4704 | 2.4704 | 2.4704 | 0.0 | 95.15 Neigh | 0.01761 | 0.01761 | 0.01761 | 0.0 | 0.68 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 1.45 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.06929 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144528 -9.2830055 -9.2830055 -3.6534118 2.2389909 -3.0422791 -10.156947 -9.2830055 0 144600 -9.2830635 -9.2830635 -0.13293495 -0.085449769 -0.24656097 -0.066794126 -9.2830635 0 144700 -9.2830648 -9.2830648 -0.032583727 -0.121144 -0.067905151 0.091297967 -9.2830648 0 144800 -9.2830648 -9.2830648 0.044813236 -0.017050355 0.065656248 0.085833814 -9.2830648 0 144900 -9.2830648 -9.2830648 0.0097900253 0.002069502 0.0086757216 0.018624852 -9.2830648 0 145000 -9.2830648 -9.2830648 0.0024331566 -0.001609875 -0.0027263769 0.011635722 -9.2830648 0 145100 -9.2830648 -9.2830648 -0.0012951443 -0.0037016865 -0.010526719 0.010342972 -9.2830648 0 145200 -9.2830648 -9.2830648 -0.0024152653 -0.003004265 -0.0046109586 0.00036942766 -9.2830648 0 145300 -9.2830648 -9.2830648 -0.0012237152 -0.0020021338 -0.0017851096 0.00011609768 -9.2830648 0 145400 -9.2830648 -9.2830648 -0.00023192082 -6.3408465e-05 -9.6291086e-05 -0.0005360629 -9.2830648 0 145484 -9.2830648 -9.2830648 0.00047386122 0.00062688584 0.00059157514 0.00020312269 -9.2830648 0 Loop time of 3.43627 on 1 procs for 956 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28300554729 -9.28306484582 -9.28306484582 Force two-norm initial, final = 0.0293074 2.35053e-06 Force max component initial, final = 0.0268984 1.65986e-06 Final line search alpha, max atom move = 1 1.65986e-06 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2231 | 3.2231 | 3.2231 | 0.0 | 93.80 Neigh | 0.0051849 | 0.0051849 | 0.0051849 | 0.0 | 0.15 Comm | 0.057569 | 0.057569 | 0.057569 | 0.0 | 1.68 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.04 Other | | 0.1487 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 145484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145484 -9.2855746 -9.2855746 -4.005214 4.4468498 -3.7312404 -12.731251 -9.2855746 0 145500 -9.2856641 -9.2856641 -1.213584 1.8350887 -5.4203377 -0.055503145 -9.2856641 0 145600 -9.2856813 -9.2856813 0.38613107 0.17280967 0.4356024 0.54998116 -9.2856813 0 145700 -9.2856816 -9.2856816 -0.02071696 -0.036956555 -0.035142906 0.0099485815 -9.2856816 0 145800 -9.2856816 -9.2856816 0.0017025248 0.012802774 -0.0057630689 -0.001932131 -9.2856816 0 145900 -9.2856816 -9.2856816 -0.019959556 -0.027300008 -0.0085589141 -0.024019747 -9.2856816 0 146000 -9.2856816 -9.2856816 0.0030216768 0.0027349424 0.0033935538 0.0029365341 -9.2856816 0 146100 -9.2856816 -9.2856816 -0.0014680206 -0.00093950247 -0.0033031708 -0.00016138844 -9.2856816 0 146199 -9.2856816 -9.2856816 -0.00036216246 0.00013973506 -0.00084154476 -0.00038467767 -9.2856816 0 Loop time of 2.60188 on 1 procs for 715 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 = -9.28557458249 -9.28568157898 -9.28568157898 Force two-norm initial, final = 0.0378743 2.49803e-06 Force max component initial, final = 0.0337109 2.22797e-06 Final line search alpha, max atom move = 1 2.22797e-06 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4094 | 2.4094 | 2.4094 | 0.0 | 92.60 Neigh | 0.0031159 | 0.0031159 | 0.0031159 | 0.0 | 0.12 Comm | 0.063614 | 0.063614 | 0.063614 | 0.0 | 2.44 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.04 Other | | 0.1245 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146199 -9.2887425 -9.2887425 -5.3200396 4.8887382 -5.2594 -15.589457 -9.2887425 0 146200 -9.2887498 -9.2887498 2.6862528 5.4345561 1.8646513 0.75955091 -9.2887498 0 146300 -9.2888953 -9.2888953 -0.20028622 -0.050272499 -0.11112158 -0.43946459 -9.2888953 0 146400 -9.2888959 -9.2888959 -0.064176016 -0.080906434 -0.061741521 -0.049880092 -9.2888959 0 146500 -9.2888959 -9.2888959 -0.028572123 -0.059374815 -0.053725865 0.027384313 -9.2888959 0 146600 -9.2888959 -9.2888959 0.010437574 0.0073973939 0.0050613636 0.018853965 -9.2888959 0 146700 -9.2888959 -9.2888959 -0.0087717861 -0.0044067494 -0.013546246 -0.0083623626 -9.2888959 0 146800 -9.2888959 -9.2888959 0.0033786345 0.0049329505 0.0017963849 0.0034065681 -9.2888959 0 146900 -9.2888959 -9.2888959 -0.0019798422 -0.0028247082 -0.0025098203 -0.00060499804 -9.2888959 0 146961 -9.2888959 -9.2888959 0.00026147066 0.00050127745 0.00016319393 0.0001199406 -9.2888959 0 Loop time of 2.84285 on 1 procs for 762 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28874245696 -9.28889591481 -9.28889591481 Force two-norm initial, final = 0.0464366 1.59589e-06 Force max component initial, final = 0.0412714 1.32664e-06 Final line search alpha, max atom move = 1 1.32664e-06 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6556 | 2.6556 | 2.6556 | 0.0 | 93.41 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 0.75 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.03 Other | | 0.1431 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 146961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146961 -9.2922653 -9.2922653 -6.7587833 4.2490254 -5.9883439 -18.537031 -9.2922653 0 147000 -9.2924566 -9.2924566 1.0390939 4.0186486 -0.23167738 -0.66968944 -9.2924566 0 147100 -9.2924643 -9.2924643 -0.25334115 -0.18773001 -0.83395615 0.26166271 -9.2924643 0 147200 -9.2924652 -9.2924652 0.050428552 0.082689307 -0.0096827215 0.07827907 -9.2924652 0 147300 -9.2924653 -9.2924653 -0.0077601633 -0.0036059449 0.0034672106 -0.023141756 -9.2924653 0 147400 -9.2924654 -9.2924654 -0.0087863987 -0.027634235 -0.013181803 0.014456841 -9.2924654 0 147500 -9.2924654 -9.2924654 0.0077792273 0.011280643 0.0075616475 0.0044953916 -9.2924654 0 147600 -9.2924654 -9.2924654 -0.00040520159 0.00023186853 -0.00068483735 -0.00076263596 -9.2924654 0 147700 -9.2924654 -9.2924654 4.3782838e-05 7.4139087e-05 -1.3603578e-05 7.0813005e-05 -9.2924654 0 147732 -9.2924654 -9.2924654 1.6126773e-05 4.7242462e-05 -3.3157772e-06 4.4536339e-06 -9.2924654 0 Loop time of 3.67313 on 1 procs for 771 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 = -9.29226530811 -9.29246539005 -9.29246539005 Force two-norm initial, final = 0.0538322 1.4745e-07 Force max component initial, final = 0.0490642 1.24994e-07 Final line search alpha, max atom move = 1 1.24994e-07 Iterations, force evaluations = 771 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5294 | 3.5294 | 3.5294 | 0.0 | 96.09 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 0.37 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 1.01 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.03 Other | | 0.09161 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147732 -9.2957525 -9.2957525 -6.8145479 5.9207234 -8.409928 -17.954439 -9.2957525 0 147800 -9.2959397 -9.2959397 -0.1379817 0.50808019 -0.16920505 -0.75282024 -9.2959397 0 147900 -9.2959432 -9.2959432 0.025068321 0.041966522 0.013766916 0.019471525 -9.2959432 0 148000 -9.2959432 -9.2959432 -0.0067203697 -0.0059363965 -0.0094009188 -0.0048237938 -9.2959432 0 148098 -9.2959432 -9.2959432 2.0490922e-07 -2.0149763e-05 6.3021363e-05 -4.2256872e-05 -9.2959432 0 Loop time of 1.03786 on 1 procs for 366 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 = -9.29575254042 -9.29594323134 -9.29594323134 Force two-norm initial, final = 0.0557217 4.2768e-07 Force max component initial, final = 0.0475095 1.66742e-07 Final line search alpha, max atom move = 0.5 8.33709e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96595 | 0.96595 | 0.96595 | 0.0 | 93.07 Neigh | 0.0088606 | 0.0088606 | 0.0088606 | 0.0 | 0.85 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 1.14 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.05068 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 148098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148098 -9.2984996 -9.2984996 -5.0632299 6.4347042 -8.2721934 -13.3522 -9.2984996 0 148100 -9.2985082 -9.2985082 -1.5136663 -1.9833015 -1.8755195 -0.68217781 -9.2985082 0 148200 -9.2986114 -9.2986114 0.14752609 -0.27654818 -0.014729438 0.73385589 -9.2986114 0 148300 -9.2986119 -9.2986119 0.0072329209 -0.004888938 0.057221439 -0.030633738 -9.2986119 0 148400 -9.2986119 -9.2986119 -7.9587539e-05 8.7286504e-05 -0.00014377541 -0.00018227371 -9.2986119 0 148414 -9.2986119 -9.2986119 4.2386074e-06 -1.186451e-05 6.2281918e-05 -3.7701585e-05 -9.2986119 0 Loop time of 1.13458 on 1 procs for 316 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29849957072 -9.2986118914 -9.2986118914 Force two-norm initial, final = 0.0456175 3.52751e-07 Force max component initial, final = 0.0353223 1.64759e-07 Final line search alpha, max atom move = 1 1.64759e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 94.55 Neigh | 0.0059206 | 0.0059206 | 0.0059206 | 0.0 | 0.52 Comm | 0.0098579 | 0.0098579 | 0.0098579 | 0.0 | 0.87 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.04 Other | | 0.04562 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 148414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148414 -9.2996164 -9.2996164 -1.8026955 8.1554081 -8.3069767 -5.2565178 -9.2996164 0 148500 -9.2996373 -9.2996373 -0.053288273 -0.096110411 0.010202798 -0.073957206 -9.2996373 0 148600 -9.2996375 -9.2996375 -0.039097789 -0.057727229 -0.028142383 -0.031423753 -9.2996375 0 148700 -9.2996377 -9.2996377 -0.023112271 -0.016828497 -0.037054013 -0.015454304 -9.2996377 0 148800 -9.2996379 -9.2996379 0.033433454 0.060505618 -0.015228798 0.055023541 -9.2996379 0 148900 -9.2996379 -9.2996379 0.0047447085 0.0078317889 0.0087877671 -0.0023854305 -9.2996379 0 149000 -9.2996379 -9.2996379 0.00056593539 -0.0007186142 0.0017953859 0.00062103452 -9.2996379 0 149003 -9.2996379 -9.2996379 -0.00015554523 -3.6752947e-06 -0.00037223583 -9.0724566e-05 -9.2996379 0 Loop time of 1.52573 on 1 procs for 589 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29961636744 -9.29963794965 -9.29963794965 Force two-norm initial, final = 0.0339338 1.89361e-06 Force max component initial, final = 0.0219714 9.84682e-07 Final line search alpha, max atom move = 1 9.84682e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 95.28 Neigh | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.11 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 1.11 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.05254 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149003 -9.2982507 -9.2982507 2.6345038 8.614424 -7.5794383 6.8685256 -9.2982507 0 149100 -9.2982811 -9.2982811 -0.0046174759 -0.073261598 -0.018237412 0.077646582 -9.2982811 0 149200 -9.2982815 -9.2982815 0.033104865 0.074347516 0.0091879744 0.015779104 -9.2982815 0 149300 -9.2982816 -9.2982816 0.0011542958 -0.0041929903 0.0050081559 0.0026477219 -9.2982816 0 149400 -9.2982816 -9.2982816 0.0042094776 0.0056619582 0.0036585051 0.0033079695 -9.2982816 0 149500 -9.2982816 -9.2982816 -0.00071152624 -0.00056909892 -0.00029666684 -0.001268813 -9.2982816 0 149600 -9.2982816 -9.2982816 2.3499378e-05 6.3025122e-06 -5.9419705e-05 0.00012361533 -9.2982816 0 149700 -9.2982816 -9.2982816 3.4198785e-05 3.3460107e-05 0.00013632056 -6.7184311e-05 -9.2982816 0 149710 -9.2982816 -9.2982816 8.8385309e-08 5.5233077e-07 1.0444898e-07 -3.9162382e-07 -9.2982816 0 Loop time of 2.08688 on 1 procs for 707 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29825067687 -9.29828163555 -9.29828163555 Force two-norm initial, final = 0.0356119 3.50323e-08 Force max component initial, final = 0.0227831 7.37298e-09 Final line search alpha, max atom move = 0.5 3.68649e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9909 | 1.9909 | 1.9909 | 0.0 | 95.40 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 1.06 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.07153 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149710 -9.2940982 -9.2940982 7.7948362 8.2467444 -6.1428452 21.280609 -9.2940982 0 149800 -9.2943493 -9.2943493 0.21773489 0.23214305 0.15105752 0.27000408 -9.2943493 0 149900 -9.2943504 -9.2943504 -0.02818286 -0.036431924 -0.065321441 0.017204786 -9.2943504 0 150000 -9.2943507 -9.2943507 -0.085506168 -0.080075404 0.05339464 -0.22983774 -9.2943507 0 150100 -9.294351 -9.294351 -0.017004748 -0.01233075 -0.052537361 0.013853865 -9.294351 0 150200 -9.2943511 -9.2943511 -0.039576856 -0.02537442 -0.060180218 -0.033175929 -9.2943511 0 150300 -9.2943511 -9.2943511 -0.0046096387 -0.00013792673 0.0076048363 -0.021295826 -9.2943511 0 150400 -9.2943511 -9.2943511 0.001419466 0.00097274689 0.0044033868 -0.0011177357 -9.2943511 0 150500 -9.2943511 -9.2943511 -6.0589881e-05 -6.2555698e-05 -8.2747537e-05 -3.6466409e-05 -9.2943511 0 150600 -9.2943511 -9.2943511 6.0809073e-07 4.3800813e-07 5.3842916e-07 8.4783491e-07 -9.2943511 0 150698 -9.2943511 -9.2943511 3.2175193e-07 -4.3081726e-08 -3.8630092e-07 1.3946384e-06 -9.2943511 0 Loop time of 4.44092 on 1 procs for 988 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29409824582 -9.29435107721 -9.29435107721 Force two-norm initial, final = 0.0638258 3.83557e-09 Force max component initial, final = 0.0562872 3.68859e-09 Final line search alpha, max atom move = 1 3.68859e-09 Iterations, force evaluations = 988 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1268 | 4.1268 | 4.1268 | 0.0 | 92.93 Neigh | 0.0086408 | 0.0086408 | 0.0086408 | 0.0 | 0.19 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 1.09 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.04 Other | | 0.2553 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 150698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150698 -9.2877828 -9.2877828 12.293128 7.140232 -4.6427166 34.381867 -9.2877828 0 150700 -9.2878177 -9.2878177 -0.12349998 1.2594327 2.6390373 -4.2689699 -9.2878177 0 150800 -9.2883964 -9.2883964 -0.13218687 -0.24043017 -0.1372171 -0.018913329 -9.2883964 0 150900 -9.2883996 -9.2883996 -0.0064801738 -0.0016033097 -0.010390816 -0.0074463961 -9.2883996 0 151000 -9.2883997 -9.2883997 0.0098404826 0.006656056 0.0052746395 0.017590752 -9.2883997 0 151100 -9.2883997 -9.2883997 -0.0016124998 -0.0011528881 -0.00018771066 -0.0034969007 -9.2883997 0 151200 -9.2883997 -9.2883997 0.00063390341 0.00040187402 -0.0001134971 0.0016133333 -9.2883997 0 151273 -9.2883997 -9.2883997 -0.00013897615 -0.00012529356 -0.00012565091 -0.00016598398 -9.2883997 0 Loop time of 1.92234 on 1 procs for 575 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28778280413 -9.28839965635 -9.28839965635 Force two-norm initial, final = 0.0959648 6.44898e-07 Force max component initial, final = 0.0909661 4.39112e-07 Final line search alpha, max atom move = 1 4.39112e-07 Iterations, force evaluations = 575 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 95.46 Neigh | 0.020323 | 0.020323 | 0.020323 | 0.0 | 1.06 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 0.89 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.04906 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151273 -9.2803669 -9.2803669 14.528153 4.1051393 -2.9992736 42.478595 -9.2803669 0 151300 -9.2811719 -9.2811719 1.856356 -2.3081502 1.5840933 6.293125 -9.2811719 0 151400 -9.2812599 -9.2812599 -0.013636797 -0.022970935 -0.010349518 -0.0075899371 -9.2812599 0 151500 -9.2812615 -9.2812615 -0.038998731 -0.04850234 -0.00060104541 -0.067892807 -9.2812615 0 151600 -9.2812616 -9.2812616 -0.065140471 0.011135513 -0.058265944 -0.14829098 -9.2812616 0 151700 -9.2812616 -9.2812616 -0.011690851 -0.023997648 -0.027023615 0.015948711 -9.2812616 0 151800 -9.2812616 -9.2812616 -0.0084598031 -0.0054254419 -0.0045940173 -0.01535995 -9.2812616 0 151900 -9.2812616 -9.2812616 0.0012988429 0.0069190549 0.0081023783 -0.011124905 -9.2812616 0 152000 -9.2812616 -9.2812616 -7.1666522e-05 9.0181065e-05 -0.00047084074 0.0001656601 -9.2812616 0 152100 -9.2812616 -9.2812616 -7.2636225e-06 2.1307383e-05 -2.272918e-05 -2.036907e-05 -9.2812616 0 152200 -9.2812616 -9.2812616 -4.2200924e-06 -3.2926344e-06 -4.8697909e-06 -4.4978518e-06 -9.2812616 0 152289 -9.2812616 -9.2812616 -4.0370381e-08 -8.7761675e-09 -6.9647699e-08 -4.2687276e-08 -9.2812616 0 Loop time of 2.52888 on 1 procs for 1016 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28036693506 -9.2812616174 -9.2812616174 Force two-norm initial, final = 0.116093 2.18317e-10 Force max component initial, final = 0.112437 1.84449e-10 Final line search alpha, max atom move = 1 1.84449e-10 Iterations, force evaluations = 1016 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3498 | 2.3498 | 2.3498 | 0.0 | 92.92 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 0.47 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 1.72 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.06 Other | | 0.1219 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 152289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152289 -9.2727514 -9.2727514 15.933804 2.0826549 -1.6677766 47.386532 -9.2727514 0 152300 -9.2735958 -9.2735958 -4.4612955 -9.2853638 -0.75726232 -3.3412604 -9.2735958 0 152400 -9.2737746 -9.2737746 -0.22010691 0.40662098 -0.29811382 -0.76882787 -9.2737746 0 152500 -9.2737811 -9.2737811 -0.39283646 -0.55522418 -0.42088433 -0.20240086 -9.2737811 0 152600 -9.2737854 -9.2737854 -1.070019 -1.0700722 -1.7270239 -0.41296085 -9.2737854 0 152700 -9.2737952 -9.2737952 0.0078902044 0.022336047 0.020154633 -0.018820067 -9.2737952 0 152800 -9.2737953 -9.2737953 0.045904547 0.03290092 0.030824322 0.073988399 -9.2737953 0 152900 -9.2737953 -9.2737953 0.0002908171 -0.0049610198 -0.007828763 0.013662234 -9.2737953 0 153000 -9.2737953 -9.2737953 0.0082251247 0.013774347 -0.0057380003 0.016639027 -9.2737953 0 153100 -9.2737953 -9.2737953 0.00012804827 0.00024168011 0.00013770583 4.7588753e-06 -9.2737953 0 153197 -9.2737953 -9.2737953 -0.0002350711 -0.00039939447 -0.00037719702 7.1378195e-05 -9.2737953 0 Loop time of 3.14459 on 1 procs for 908 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 = -9.27275136058 -9.27379533463 -9.27379533463 Force two-norm initial, final = 0.128702 1.47247e-06 Force max component initial, final = 0.125493 1.05846e-06 Final line search alpha, max atom move = 1 1.05846e-06 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0018 | 3.0018 | 3.0018 | 0.0 | 95.46 Neigh | 0.011347 | 0.011347 | 0.011347 | 0.0 | 0.36 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 0.84 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.04 Other | | 0.1035 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 153197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153197 -9.2655528 -9.2655528 16.242508 1.7489401 -0.65863104 47.637214 -9.2655528 0 153200 -9.2656366 -9.2656366 12.492186 7.1971429 6.5175901 23.761826 -9.2656366 0 153300 -9.2665644 -9.2665644 -0.30997935 0.056650583 -0.49840466 -0.48818399 -9.2665644 0 153400 -9.266577 -9.266577 -0.093477716 -0.3324448 0.09700834 -0.044996689 -9.266577 0 153500 -9.2665824 -9.2665824 -0.10143088 0.035589474 0.048153186 -0.3880353 -9.2665824 0 153600 -9.2665853 -9.2665853 0.023843499 0.017223206 -0.01355481 0.067862102 -9.2665853 0 153700 -9.2665855 -9.2665855 0.025456999 0.029918343 0.090476611 -0.044023956 -9.2665855 0 153800 -9.2665855 -9.2665855 0.013536257 0.0078481087 0.015058298 0.017702364 -9.2665855 0 153900 -9.2665855 -9.2665855 0.0065706475 0.0022780865 0.031533884 -0.014100028 -9.2665855 0 154000 -9.2665855 -9.2665855 0.0069481962 0.0043272998 0.0050155488 0.01150174 -9.2665855 0 154100 -9.2665855 -9.2665855 4.5499658e-05 0.00020693898 0.00063291671 -0.00070335672 -9.2665855 0 154200 -9.2665855 -9.2665855 -0.00011201612 -0.00015441482 -0.00013286936 -4.8764171e-05 -9.2665855 0 154270 -9.2665855 -9.2665855 -1.637283e-05 -4.013256e-05 -3.47623e-05 2.577637e-05 -9.2665855 0 Loop time of 4.20882 on 1 procs for 1073 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2655527582 -9.26658550067 -9.26658550067 Force two-norm initial, final = 0.129254 1.62656e-07 Force max component initial, final = 0.12623 1.06422e-07 Final line search alpha, max atom move = 1 1.06422e-07 Iterations, force evaluations = 1073 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9106 | 3.9106 | 3.9106 | 0.0 | 92.91 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 0.66 Comm | 0.073743 | 0.073743 | 0.073743 | 0.0 | 1.75 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.04 Other | | 0.1949 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 154270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154270 -9.2591489 -9.2591489 14.64511 -0.22479381 -0.39626172 44.556386 -9.2591489 0 154300 -9.2599844 -9.2599844 0.95896897 -0.41106014 0.23080536 3.0571617 -9.2599844 0 154400 -9.2600409 -9.2600409 0.76651579 0.95503456 0.6976494 0.64686341 -9.2600409 0 154500 -9.2600424 -9.2600424 0.0076056534 -0.037440337 0.0017307852 0.058526512 -9.2600424 0 154600 -9.2600426 -9.2600426 -0.023359429 -0.023379542 -0.042610965 -0.0040877807 -9.2600426 0 154700 -9.2600426 -9.2600426 -0.017126268 0.0058604437 -0.047904448 -0.0093347999 -9.2600426 0 154800 -9.2600427 -9.2600427 0.0002413162 0.00037732432 0.00015503865 0.00019158562 -9.2600427 0 154863 -9.2600427 -9.2600427 -0.00014911707 2.0174804e-05 -0.00024926208 -0.00021826392 -9.2600427 0 Loop time of 2.17425 on 1 procs for 593 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25914891033 -9.260042653 -9.260042653 Force two-norm initial, final = 0.1208 8.97653e-07 Force max component initial, final = 0.118141 6.61264e-07 Final line search alpha, max atom move = 1 6.61264e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0587 | 2.0587 | 2.0587 | 0.0 | 94.68 Neigh | 0.0075057 | 0.0075057 | 0.0075057 | 0.0 | 0.35 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.87 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.08813 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 154863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154863 -9.2535477 -9.2535477 13.007123 -1.2487064 0.017231215 40.252845 -9.2535477 0 154900 -9.254209 -9.254209 -1.9293401 0.070338878 -0.38828421 -5.470075 -9.254209 0 155000 -9.2542742 -9.2542742 -0.058570146 0.26179445 -0.56285963 0.12535475 -9.2542742 0 155100 -9.2542752 -9.2542752 0.029757338 -0.014221312 0.065026225 0.0384671 -9.2542752 0 155200 -9.2542754 -9.2542754 0.015247281 0.0044988097 0.030895428 0.010347606 -9.2542754 0 155300 -9.2542754 -9.2542754 -6.7825735e-05 -0.0013348042 0.00038140698 0.00074992006 -9.2542754 0 155400 -9.2542754 -9.2542754 -0.00041404712 -0.00090073543 -2.6464215e-05 -0.00031494171 -9.2542754 0 155500 -9.2542754 -9.2542754 -4.9370286e-07 -1.2623301e-05 2.5072749e-05 -1.3930557e-05 -9.2542754 0 155576 -9.2542754 -9.2542754 -1.0801998e-06 -1.0897363e-06 -1.0853381e-06 -1.0655248e-06 -9.2542754 0 Loop time of 3.14992 on 1 procs for 713 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 = -9.25354774891 -9.25427543153 -9.25427543153 Force two-norm initial, final = 0.109167 5.73453e-09 Force max component initial, final = 0.106792 2.8929e-09 Final line search alpha, max atom move = 0.5 1.44645e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9783 | 2.9783 | 2.9783 | 0.0 | 94.55 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 0.45 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 1.55 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.04 Other | | 0.107 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 155576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155576 -9.2487559 -9.2487559 10.597443 -2.2775699 -0.21032626 34.280226 -9.2487559 0 155600 -9.2492359 -9.2492359 0.23246419 1.5089875 -1.1476236 0.33602868 -9.2492359 0 155700 -9.2493017 -9.2493017 0.22561236 0.026465529 -0.16361241 0.81398396 -9.2493017 0 155800 -9.2493028 -9.2493028 0.039916527 -0.012712033 0.15020162 -0.017740009 -9.2493028 0 155900 -9.2493031 -9.2493031 0.040308662 0.0057674002 0.11681779 -0.0016592061 -9.2493031 0 156000 -9.2493031 -9.2493031 0.012284559 0.016821453 -0.0025412287 0.022573454 -9.2493031 0 156100 -9.2493031 -9.2493031 -0.0014870445 -0.0052196027 0.0026265948 -0.0018681256 -9.2493031 0 156200 -9.2493031 -9.2493031 -0.0006153093 -0.0016306928 0.0002367533 -0.00045198837 -9.2493031 0 156268 -9.2493031 -9.2493031 -3.610507e-07 -8.5468313e-05 7.9086462e-05 5.2986985e-06 -9.2493031 0 Loop time of 1.95984 on 1 procs for 692 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24875586389 -9.249303135 -9.249303135 Force two-norm initial, final = 0.0931961 3.2128e-07 Force max component initial, final = 0.0909956 2.26996e-07 Final line search alpha, max atom move = 1 2.26996e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 95.18 Neigh | 0.0099273 | 0.0099273 | 0.0099273 | 0.0 | 0.51 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 1.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.05 Other | | 0.06243 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156268 -9.2447515 -9.2447515 8.7835553 -2.4056528 -0.17309104 28.92941 -9.2447515 0 156300 -9.2451218 -9.2451218 -0.27770299 -0.46058266 -0.23700718 -0.13551913 -9.2451218 0 156400 -9.2451382 -9.2451382 0.043260471 0.19043933 -0.150908 0.090250074 -9.2451382 0 156500 -9.2451419 -9.2451419 -0.073529437 -0.21212938 0.05819803 -0.066656962 -9.2451419 0 156600 -9.2451435 -9.2451435 -0.087956978 -0.047159693 -0.0083865638 -0.20832468 -9.2451435 0 156700 -9.2451437 -9.2451437 -0.010454556 -0.013657192 -0.019937194 0.0022307176 -9.2451437 0 156800 -9.2451437 -9.2451437 0.00020971381 0.00017131304 0.00022682488 0.00023100351 -9.2451437 0 156859 -9.2451437 -9.2451437 3.9291855e-07 -2.2001887e-06 -1.2784664e-06 4.6574108e-06 -9.2451437 0 Loop time of 1.62383 on 1 procs for 591 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24475148378 -9.24514369243 -9.24514369243 Force two-norm initial, final = 0.078755 2.39992e-08 Force max component initial, final = 0.0768292 1.23687e-08 Final line search alpha, max atom move = 1 1.23687e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 94.98 Neigh | 0.0066097 | 0.0066097 | 0.0066097 | 0.0 | 0.41 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 1.16 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.05505 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156859 -9.2414737 -9.2414737 7.6845012 -1.7544291 0.1825026 24.62543 -9.2414737 0 156900 -9.2417377 -9.2417377 -0.12028379 -0.21853665 -0.13560057 -0.0067141697 -9.2417377 0 157000 -9.2417521 -9.2417521 0.026271274 0.121832 -0.090710807 0.047692625 -9.2417521 0 157100 -9.2417522 -9.2417522 0.021312927 0.045583421 0.02180378 -0.0034484183 -9.2417522 0 157200 -9.2417522 -9.2417522 0.0031595751 -0.0068159114 0.015256742 0.0010378951 -9.2417522 0 157300 -9.2417522 -9.2417522 -0.00019318154 -0.00032729109 -0.00056251349 0.00031025997 -9.2417522 0 157400 -9.2417522 -9.2417522 -3.1784625e-05 -0.00014713387 -0.00010217229 0.00015395228 -9.2417522 0 157497 -9.2417522 -9.2417522 -0.00012095847 -0.00015004011 -0.00016900739 -4.3827895e-05 -9.2417522 0 Loop time of 1.82385 on 1 procs for 638 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 = -9.24147370939 -9.24175221305 -9.24175221305 Force two-norm initial, final = 0.066916 6.34144e-07 Force max component initial, final = 0.0654249 4.49162e-07 Final line search alpha, max atom move = 1 4.49162e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 95.08 Neigh | 0.0064352 | 0.0064352 | 0.0064352 | 0.0 | 0.35 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 1.13 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.06158 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157497 -9.2389099 -9.2389099 6.0205022 -1.5320426 0.15801638 19.435533 -9.2389099 0 157500 -9.2389234 -9.2389234 4.3907189 2.2626935 1.7686065 9.1408566 -9.2389234 0 157600 -9.2390851 -9.2390851 0.1493365 0.5424922 -0.33029522 0.23581252 -9.2390851 0 157700 -9.2390857 -9.2390857 -0.068956844 -0.11581232 -0.04289433 -0.048163885 -9.2390857 0 157800 -9.2390857 -9.2390857 -0.03118745 0.020921612 -0.054860681 -0.059623279 -9.2390857 0 157900 -9.2390857 -9.2390857 -0.00077684433 0.0030497773 -0.0040594855 -0.0013208248 -9.2390857 0 158000 -9.2390857 -9.2390857 5.4055663e-05 0.0053738094 -0.00074661743 -0.004465025 -9.2390857 0 158100 -9.2390857 -9.2390857 0.00069003087 -0.00020575101 0.0016689952 0.00060684847 -9.2390857 0 158153 -9.2390857 -9.2390857 0.0017126355 0.00091273502 0.0023207741 0.0019043974 -9.2390857 0 Loop time of 1.84523 on 1 procs for 656 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23890986341 -9.23908569381 -9.23908569381 Force two-norm initial, final = 0.0528432 8.51033e-06 Force max component initial, final = 0.0516546 6.16961e-06 Final line search alpha, max atom move = 1 6.16961e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 91.12 Neigh | 0.0054092 | 0.0054092 | 0.0054092 | 0.0 | 0.29 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 2.10 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.06 Other | | 0.1184 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158153 -9.2370083 -9.2370083 4.4459178 -1.2123008 0.12228897 14.427765 -9.2370083 0 158200 -9.2371031 -9.2371031 0.065307023 0.15140152 0.065050871 -0.020531324 -9.2371031 0 158300 -9.2371066 -9.2371066 0.004192573 0.014809852 0.015979645 -0.018211778 -9.2371066 0 158400 -9.2371066 -9.2371066 0.014537013 -0.038494264 -0.032144277 0.11424958 -9.2371066 0 158500 -9.2371066 -9.2371066 -0.0031219219 -0.00040824106 -0.0026953518 -0.006262173 -9.2371066 0 158600 -9.2371066 -9.2371066 0.0015052485 0.0023917355 0.00027652193 0.001847488 -9.2371066 0 158700 -9.2371066 -9.2371066 -3.6117877e-05 -1.2425935e-05 -5.7175762e-05 -3.8751935e-05 -9.2371066 0 158798 -9.2371066 -9.2371066 -4.9206976e-07 -7.9024027e-07 -2.1269252e-07 -4.7327648e-07 -9.2371066 0 Loop time of 1.59443 on 1 procs for 645 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 = -9.2370082866 -9.23710662734 -9.23710662734 Force two-norm initial, final = 0.0392443 2.55721e-09 Force max component initial, final = 0.0383562 2.10134e-09 Final line search alpha, max atom move = 1 2.10134e-09 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 93.44 Neigh | 0.0048535 | 0.0048535 | 0.0048535 | 0.0 | 0.30 Comm | 0.036595 | 0.036595 | 0.036595 | 0.0 | 2.30 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.06199 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 158798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158798 -9.2357396 -9.2357396 2.948164 -0.83630856 0.075050043 9.6057506 -9.2357396 0 158800 -9.2357422 -9.2357422 0.0094562845 0.57177007 0.54185043 -1.0852517 -9.2357422 0 158900 -9.2357828 -9.2357828 0.098414541 -0.31150941 0.4478966 0.15885644 -9.2357828 0 159000 -9.2357837 -9.2357837 0.0092336924 -0.042719285 0.048652987 0.021767375 -9.2357837 0 159100 -9.2357839 -9.2357839 0.083571354 0.10985124 -0.0093813164 0.15024414 -9.2357839 0 159200 -9.2357839 -9.2357839 -0.0038297686 0.00074535503 -0.019032976 0.0067983155 -9.2357839 0 159300 -9.2357839 -9.2357839 -0.0048591446 -0.0032161165 -0.010232903 -0.001128414 -9.2357839 0 159400 -9.2357839 -9.2357839 -0.00041671869 -0.00047097883 -0.00032303782 -0.00045613943 -9.2357839 0 Loop time of 2.47969 on 1 procs for 602 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2357396351 -9.23578394368 -9.23578394368 Force two-norm initial, final = 0.0261353 2.13358e-06 Force max component initial, final = 0.0255424 1.25257e-06 Final line search alpha, max atom move = 1 1.25257e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3598 | 2.3598 | 2.3598 | 0.0 | 95.16 Neigh | 0.003104 | 0.003104 | 0.003104 | 0.0 | 0.13 Comm | 0.031142 | 0.031142 | 0.031142 | 0.0 | 1.26 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.04 Other | | 0.0846 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159400 -9.2350835 -9.2350835 1.519501 -0.43059686 0.027102221 4.9619976 -9.2350835 0 159500 -9.2350955 -9.2350955 -0.051210904 -0.074619341 -0.016903729 -0.062109643 -9.2350955 0 159600 -9.2350956 -9.2350956 -0.00052500936 0.0042227099 -0.0016563969 -0.0041413411 -9.2350956 0 159700 -9.2350956 -9.2350956 0.0022871427 0.0040209851 0.00081330944 0.0020271334 -9.2350956 0 159721 -9.2350956 -9.2350956 -0.00017337881 0.00024716379 -0.00052330301 -0.00024399722 -9.2350956 0 Loop time of 1.21922 on 1 procs for 321 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23508352796 -9.23509556093 -9.23509556093 Force two-norm initial, final = 0.0135004 2.3933e-06 Force max component initial, final = 0.0131963 1.39181e-06 Final line search alpha, max atom move = 1 1.39181e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 96.38 Neigh | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.14 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 1.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.04 Other | | 0.02936 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159721 -9.2350295 -9.2350295 0.1443974 -0.017252066 -0.021224018 0.47166827 -9.2350295 0 159800 -9.2350296 -9.2350296 0.009114742 0.02570355 -0.0098634708 0.011504147 -9.2350296 0 159900 -9.2350296 -9.2350296 0.0063112858 0.018547751 -0.010525016 0.010911122 -9.2350296 0 160000 -9.2350296 -9.2350296 0.0008495932 0.002285779 -0.0018868093 0.0021498098 -9.2350296 0 160100 -9.2350296 -9.2350296 2.8466097e-05 -0.00027658464 -8.7386687e-05 0.00044936962 -9.2350296 0 160200 -9.2350296 -9.2350296 -0.0013230334 -0.0015400282 -0.0012645245 -0.0011645475 -9.2350296 0 160300 -9.2350296 -9.2350296 -3.4384073e-07 9.170234e-07 1.4761252e-06 -3.4246708e-06 -9.2350296 0 160400 -9.2350296 -9.2350296 1.6637595e-06 9.1046757e-07 1.6525088e-06 2.428302e-06 -9.2350296 0 160427 -9.2350296 -9.2350296 -1.36107e-09 -1.8980838e-09 -6.4112479e-10 -1.5440014e-09 -9.2350296 0 Loop time of 3.05226 on 1 procs for 706 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23502945104 -9.23502956066 -9.23502956066 Force two-norm initial, final = 0.00128086 5.39495e-10 Force max component initial, final = 0.00125448 1.09596e-10 Final line search alpha, max atom move = 0.5 5.47979e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8585 | 2.8585 | 2.8585 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 0.83 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.04 Other | | 0.167 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160427 -9.235577 -9.235577 -1.1930832 0.38240026 -0.067969539 -3.8936804 -9.235577 0 160500 -9.2355842 -9.2355842 0.05498713 -0.064632168 0.078665635 0.15092792 -9.2355842 0 160600 -9.2355846 -9.2355846 0.013830823 0.012030736 -0.02358701 0.053048744 -9.2355846 0 160700 -9.2355846 -9.2355846 0.0050002628 0.010002279 -0.0067944376 0.011792947 -9.2355846 0 160800 -9.2355846 -9.2355846 0.010633239 0.0081890453 0.009484565 0.014226105 -9.2355846 0 160900 -9.2355846 -9.2355846 -0.00097589721 0.00096579828 0.00033504417 -0.0042285341 -9.2355846 0 160966 -9.2355846 -9.2355846 0.00019927427 0.00022585292 0.00034176347 3.0206423e-05 -9.2355846 0 Loop time of 2.21407 on 1 procs for 539 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2355769679 -9.23558464531 -9.23558464531 Force two-norm initial, final = 0.0106058 1.10215e-06 Force max component initial, final = 0.010356 9.08936e-07 Final line search alpha, max atom move = 1 9.08936e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 95.27 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.03 Comm | 0.029889 | 0.029889 | 0.029889 | 0.0 | 1.35 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.07313 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160966 -9.2367358 -9.2367358 -2.507402 0.75233478 -0.11283783 -8.1617029 -9.2367358 0 161000 -9.2367666 -9.2367666 -0.26837558 -1.0843281 0.485572 -0.20637062 -9.2367666 0 161100 -9.2367694 -9.2367694 0.1201617 -0.018640479 0.06009938 0.31902618 -9.2367694 0 161200 -9.23677 -9.23677 -0.03578594 0.029529079 -0.13983876 0.0029518662 -9.23677 0 161300 -9.2367701 -9.2367701 0.050621728 0.091205766 0.064947395 -0.0042879787 -9.2367701 0 161400 -9.2367702 -9.2367702 -0.01425594 -0.012494408 -0.013555454 -0.016717959 -9.2367702 0 161500 -9.2367702 -9.2367702 -0.0073831424 -0.014350332 -0.012562023 0.004762928 -9.2367702 0 161600 -9.2367702 -9.2367702 0.00085804877 -0.0018462771 -0.0024468242 0.0068672476 -9.2367702 0 161700 -9.2367702 -9.2367702 -0.00010051157 -9.7206119e-05 -0.00034779249 0.00014346389 -9.2367702 0 161800 -9.2367702 -9.2367702 -0.001508392 0.00076003946 -0.0019710499 -0.0033141655 -9.2367702 0 161900 -9.2367702 -9.2367702 2.5610064e-05 4.0482797e-05 -0.00015838285 0.00019473025 -9.2367702 0 162000 -9.2367702 -9.2367702 1.4153355e-05 2.350769e-05 4.9312222e-05 -3.0359846e-05 -9.2367702 0 162031 -9.2367702 -9.2367702 -3.5809682e-07 -1.4516165e-07 -1.0186885e-06 8.9559701e-08 -9.2367702 0 Loop time of 3.80407 on 1 procs for 1065 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 = -9.2367357805 -9.236770172 -9.236770172 Force two-norm initial, final = 0.0222179 4.66021e-08 Force max component initial, final = 0.0217063 8.76249e-09 Final line search alpha, max atom move = 0.5 4.38125e-09 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5825 | 3.5825 | 3.5825 | 0.0 | 94.18 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.05 Comm | 0.034742 | 0.034742 | 0.034742 | 0.0 | 0.91 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.05 Other | | 0.1829 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162031 -9.2385254 -9.2385254 -3.8119602 1.0740735 -0.15466139 -12.355293 -9.2385254 0 162100 -9.2386021 -9.2386021 -0.1723646 -0.68542141 0.49439391 -0.3260663 -9.2386021 0 162200 -9.2386047 -9.2386047 -0.064700946 0.19879292 -0.27239102 -0.12050474 -9.2386047 0 162300 -9.2386052 -9.2386052 0.071129658 -0.0057015068 0.12103696 0.098053524 -9.2386052 0 162400 -9.2386057 -9.2386057 -0.057447504 -0.1114536 -0.0085154988 -0.052373417 -9.2386057 0 162500 -9.2386058 -9.2386058 -0.0087656491 -0.008854918 -0.0030380748 -0.014403955 -9.2386058 0 162600 -9.2386058 -9.2386058 -5.1525408e-05 -3.8516749e-05 -0.00011279265 -3.2668205e-06 -9.2386058 0 162700 -9.2386058 -9.2386058 -9.0697373e-06 -1.6420629e-05 7.0777697e-06 -1.7866352e-05 -9.2386058 0 162736 -9.2386058 -9.2386058 5.4093497e-07 5.9212336e-06 -4.834428e-06 5.3599927e-07 -9.2386058 0 Loop time of 1.98103 on 1 procs for 705 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 = -9.23852538084 -9.23860578584 -9.23860578584 Force two-norm initial, final = 0.0336177 2.07725e-08 Force max component initial, final = 0.0328549 1.57422e-08 Final line search alpha, max atom move = 1 1.57422e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8255 | 1.8255 | 1.8255 | 0.0 | 92.15 Neigh | 0.004812 | 0.004812 | 0.004812 | 0.0 | 0.24 Comm | 0.035142 | 0.035142 | 0.035142 | 0.0 | 1.77 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.05 Other | | 0.1144 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 162736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162736 -9.2409742 -9.2409742 -5.1165019 1.3289412 -0.18956111 -16.488886 -9.2409742 0 162800 -9.2411155 -9.2411155 -0.41147308 0.18050631 -0.91733166 -0.49759389 -9.2411155 0 162900 -9.2411194 -9.2411194 0.088781796 0.46142933 -0.16804307 -0.027040873 -9.2411194 0 163000 -9.2411203 -9.2411203 0.099047333 0.11461407 0.036972059 0.14555587 -9.2411203 0 163100 -9.2411204 -9.2411204 -0.038895531 -0.041587539 -0.036402038 -0.038697016 -9.2411204 0 163200 -9.2411204 -9.2411204 0.0016178469 -0.0018380311 -7.411257e-05 0.0067656845 -9.2411204 0 163300 -9.2411204 -9.2411204 -0.00032759165 -0.0013225626 0.0013260433 -0.00098625564 -9.2411204 0 163362 -9.2411204 -9.2411204 9.0473006e-06 2.0006361e-05 0.00014493477 -0.00013779923 -9.2411204 0 Loop time of 1.62543 on 1 procs for 626 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 = -9.2409742263 -9.24112042436 -9.24112042436 Force two-norm initial, final = 0.0448409 5.91006e-07 Force max component initial, final = 0.043838 3.85236e-07 Final line search alpha, max atom move = 1 3.85236e-07 Iterations, force evaluations = 626 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 95.43 Neigh | 0.0025945 | 0.0025945 | 0.0025945 | 0.0 | 0.16 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 1.08 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.04 Other | | 0.0533 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 163362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163362 -9.2441178 -9.2441178 -6.4270981 1.4936966 -0.21269794 -20.562293 -9.2441178 0 163400 -9.244337 -9.244337 -0.72866097 1.6153688 -1.1823638 -2.6189879 -9.244337 0 163500 -9.2443441 -9.2443441 0.64828764 0.26699048 0.64653496 1.0313375 -9.2443441 0 163600 -9.2443469 -9.2443469 -0.12132951 0.083786116 -0.014095666 -0.43367898 -9.2443469 0 163700 -9.2443485 -9.2443485 -0.13768392 -0.41161731 -0.0048051493 0.0033706986 -9.2443485 0 163800 -9.2443501 -9.2443501 0.0065410466 0.01068725 -0.010845282 0.019781172 -9.2443501 0 163900 -9.2443501 -9.2443501 -0.00027084864 -0.001431164 9.0515412e-05 0.0005281027 -9.2443501 0 164000 -9.2443501 -9.2443501 -0.003234551 -0.003253833 -0.0039203989 -0.0025294209 -9.2443501 0 164068 -9.2443501 -9.2443501 -4.3655281e-08 -9.5681993e-07 -1.3929697e-07 9.6515105e-07 -9.2443501 0 Loop time of 2.12995 on 1 procs for 706 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24411784381 -9.24435012523 -9.24435012523 Force two-norm initial, final = 0.0558842 9.44754e-08 Force max component initial, final = 0.0546529 1.91593e-08 Final line search alpha, max atom move = 0.5 9.57964e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0346 | 2.0346 | 2.0346 | 0.0 | 95.52 Neigh | 0.0050912 | 0.0050912 | 0.0050912 | 0.0 | 0.24 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 1.06 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.05 Other | | 0.06649 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 164068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164068 -9.2480264 -9.2480264 -7.1428239 2.34425 -0.11820397 -23.654518 -9.2480264 0 164100 -9.2483271 -9.2483271 -0.30034774 -0.1298485 -1.3323645 0.5611698 -9.2483271 0 164200 -9.2483518 -9.2483518 -0.22132936 -0.37749426 0.0057898251 -0.29228363 -9.2483518 0 164300 -9.2483521 -9.2483521 -0.073571674 -0.15212869 -0.074900421 0.0063140918 -9.2483521 0 164400 -9.2483522 -9.2483522 -0.072048914 -0.046902801 -0.12094447 -0.048299472 -9.2483522 0 164500 -9.2483522 -9.2483522 -0.00099301681 -0.0013552618 0.00075375297 -0.0023775416 -9.2483522 0 164550 -9.2483522 -9.2483522 -5.9269461e-05 -0.00022791197 0.00011764381 -6.7540221e-05 -9.2483522 0 Loop time of 1.6324 on 1 procs for 482 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 = -9.24802639952 -9.24835218998 -9.24835218998 Force two-norm initial, final = 0.064495 7.84616e-07 Force max component initial, final = 0.0628505 6.05298e-07 Final line search alpha, max atom move = 1 6.05298e-07 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5026 | 1.5026 | 1.5026 | 0.0 | 92.05 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 0.63 Comm | 0.04714 | 0.04714 | 0.04714 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.07147 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 164550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164550 -9.2526911 -9.2526911 -8.4324846 2.2789799 -0.13782766 -27.438606 -9.2526911 0 164600 -9.2531314 -9.2531314 0.41453192 0.77486117 0.9998097 -0.5310751 -9.2531314 0 164700 -9.2531516 -9.2531516 -0.051815201 -0.21948652 -0.05178085 0.11582177 -9.2531516 0 164800 -9.2531522 -9.2531522 -0.071582617 -0.086481585 -0.068791584 -0.059474682 -9.2531522 0 164900 -9.2531524 -9.2531524 -0.04781646 -0.043232855 -0.049032135 -0.051184389 -9.2531524 0 165000 -9.2531525 -9.2531525 -0.0015550306 -0.0063330934 -0.014733774 0.016401776 -9.2531525 0 165100 -9.2531525 -9.2531525 0.0077496466 -0.011580522 0.027371402 0.0074580597 -9.2531525 0 165178 -9.2531525 -9.2531525 6.7845304e-05 5.2881966e-05 0.00020235176 -5.1697816e-05 -9.2531525 0 Loop time of 2.51038 on 1 procs for 628 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 = -9.25269105127 -9.25315254168 -9.25315254168 Force two-norm initial, final = 0.0746971 6.72109e-07 Force max component initial, final = 0.0728769 5.37221e-07 Final line search alpha, max atom move = 1 5.37221e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3698 | 2.3698 | 2.3698 | 0.0 | 94.40 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 0.42 Comm | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.05 Other | | 0.1067 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 165178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165178 -9.258181 -9.258181 -9.7099826 1.9591092 -0.049487253 -31.03957 -9.258181 0 165200 -9.2586964 -9.2586964 5.1772567 11.398186 7.7441998 -3.610616 -9.2586964 0 165300 -9.258769 -9.258769 0.034875427 0.053369144 0.033454608 0.017802529 -9.258769 0 165400 -9.2587693 -9.2587693 -0.01338313 0.01872246 -0.036697433 -0.022174417 -9.2587693 0 165477 -9.2587693 -9.2587693 -9.9605049e-05 0.00011233845 -0.00012827707 -0.00028287653 -9.2587693 0 Loop time of 1.34231 on 1 procs for 299 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25818099084 -9.25876930087 -9.25876930087 Force two-norm initial, final = 0.0843714 9.75374e-07 Force max component initial, final = 0.0824023 7.5098e-07 Final line search alpha, max atom move = 1 7.5098e-07 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 95.62 Neigh | 0.0084693 | 0.0084693 | 0.0084693 | 0.0 | 0.63 Comm | 0.0098855 | 0.0098855 | 0.0098855 | 0.0 | 0.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.03 Other | | 0.03993 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 165477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165477 -9.264503 -9.264503 -11.530061 0.27102606 0.21909047 -35.080298 -9.264503 0 165500 -9.2651602 -9.2651602 -1.0788688 4.2063973 2.2520647 -9.6950684 -9.2651602 0 165600 -9.2652485 -9.2652485 0.25876838 -1.8445102 1.5585479 1.0622675 -9.2652485 0 165700 -9.2652503 -9.2652503 -0.037317003 -0.022403544 -0.053696901 -0.035850565 -9.2652503 0 165800 -9.2652504 -9.2652504 -0.007251381 -0.0070265373 -0.0031917921 -0.011535813 -9.2652504 0 165900 -9.2652505 -9.2652505 0.0079730234 0.0090828656 0.00545699 0.0093792146 -9.2652505 0 166000 -9.2652505 -9.2652505 -0.00032215402 -0.00054340813 7.0440918e-05 -0.00049349486 -9.2652505 0 166063 -9.2652505 -9.2652505 -5.6095315e-05 -0.00014630879 0.00015377406 -0.00017575121 -9.2652505 0 Loop time of 1.85251 on 1 procs for 586 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 = -9.26450300776 -9.26525047783 -9.26525047783 Force two-norm initial, final = 0.0950903 7.3507e-07 Force max component initial, final = 0.0930803 4.6634e-07 Final line search alpha, max atom move = 1 4.6634e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.729 | 1.729 | 1.729 | 0.0 | 93.33 Neigh | 0.029552 | 0.029552 | 0.029552 | 0.0 | 1.60 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 0.96 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.0751 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 166063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166063 -9.2716077 -9.2716077 -12.823345 -1.3299829 0.34982179 -37.489874 -9.2716077 0 166100 -9.2723926 -9.2723926 -0.40826238 0.95977519 -1.2828987 -0.90166363 -9.2723926 0 166200 -9.2724564 -9.2724564 0.16562794 0.046710709 0.79608993 -0.34591681 -9.2724564 0 166300 -9.2724673 -9.2724673 0.10303889 0.15447575 0.5008612 -0.34622028 -9.2724673 0 166400 -9.2724682 -9.2724682 0.037364403 -0.17231382 -0.024288453 0.30869548 -9.2724682 0 166500 -9.2724684 -9.2724684 0.0096052672 0.01565709 0.010644556 0.0025141555 -9.2724684 0 166600 -9.2724684 -9.2724684 -0.00034984041 0.0043729434 -0.001494825 -0.0039276396 -9.2724684 0 166663 -9.2724684 -9.2724684 -0.00038307907 -0.00039605198 -0.00058310506 -0.00017008018 -9.2724684 0 Loop time of 1.86679 on 1 procs for 600 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27160773914 -9.27246837397 -9.27246837397 Force two-norm initial, final = 0.101685 2.28719e-06 Force max component initial, final = 0.0994143 1.54539e-06 Final line search alpha, max atom move = 1 1.54539e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 93.43 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.81 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 1.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.05 Other | | 0.0722 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 166663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166663 -9.2791479 -9.2791479 -12.633826 -1.1864053 1.1153942 -37.830466 -9.2791479 0 166700 -9.2799994 -9.2799994 -0.31161971 0.17315054 -0.55511035 -0.5528993 -9.2799994 0 166800 -9.280041 -9.280041 0.49684936 -0.58088716 -0.15853735 2.2299726 -9.280041 0 166900 -9.2800423 -9.2800423 0.051613808 0.0072158382 0.022461884 0.1251637 -9.2800423 0 167000 -9.2800424 -9.2800424 -0.1166672 -0.047232613 -0.1598868 -0.14288218 -9.2800424 0 167100 -9.2800425 -9.2800425 0.012441959 0.013194775 0.016389579 0.0077415218 -9.2800425 0 167200 -9.2800425 -9.2800425 -0.00097861008 -0.0012366012 -0.0012795686 -0.00041966043 -9.2800425 0 167300 -9.2800425 -9.2800425 9.1365653e-05 0.00012267427 2.7322646e-05 0.00012410004 -9.2800425 0 167307 -9.2800425 -9.2800425 0.00011507717 0.00025576489 0.00021972564 -0.00013025904 -9.2800425 0 Loop time of 2.26274 on 1 procs for 644 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 = -9.27914791867 -9.2800424615 -9.2800424615 Force two-norm initial, final = 0.102647 9.6748e-07 Force max component initial, final = 0.100256 6.7733e-07 Final line search alpha, max atom move = 1 6.7733e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1388 | 2.1388 | 2.1388 | 0.0 | 94.52 Neigh | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.48 Comm | 0.038021 | 0.038021 | 0.038021 | 0.0 | 1.68 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.07378 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 167307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167307 -9.2866063 -9.2866063 -12.851581 -3.7720357 1.346031 -36.128738 -9.2866063 0 167400 -9.2874168 -9.2874168 0.95204743 1.1745983 0.059737305 1.6218067 -9.2874168 0 167500 -9.2874303 -9.2874303 -0.12305259 0.36517682 -0.48122321 -0.25311138 -9.2874303 0 167600 -9.2874325 -9.2874325 0.037891405 0.021251339 0.18772872 -0.095305845 -9.2874325 0 167700 -9.2874332 -9.2874332 -0.096053243 -0.098293929 -0.21291264 0.023046838 -9.2874332 0 167800 -9.2874334 -9.2874334 0.00026550708 0.0042061268 0.010762716 -0.014172322 -9.2874334 0 167900 -9.2874334 -9.2874334 -0.00043348573 0.0010696034 -0.0030829012 0.00071284064 -9.2874334 0 168000 -9.2874334 -9.2874334 0.00049514966 -0.00074763475 0.0017925637 0.00044052001 -9.2874334 0 168100 -9.2874334 -9.2874334 0.0018845574 0.00418601 0.0034499639 -0.0019823015 -9.2874334 0 168200 -9.2874334 -9.2874334 0.00021467395 2.6356971e-05 0.0003267437 0.00029092117 -9.2874334 0 168300 -9.2874334 -9.2874334 0.00014667985 0.00042161512 -0.00021238588 0.00023081031 -9.2874334 0 168375 -9.2874334 -9.2874334 -2.0580538e-07 -9.3593236e-07 -3.0918859e-06 3.4104021e-06 -9.2874334 0 Loop time of 3.65645 on 1 procs for 1068 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 = -9.28660632155 -9.28743337854 -9.28743337854 Force two-norm initial, final = 0.0985357 1.81252e-07 Force max component initial, final = 0.0956902 3.26576e-08 Final line search alpha, max atom move = 0.5 1.63288e-08 Iterations, force evaluations = 1068 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4226 | 3.4226 | 3.4226 | 0.0 | 93.60 Neigh | 0.025301 | 0.025301 | 0.025301 | 0.0 | 0.69 Comm | 0.065139 | 0.065139 | 0.065139 | 0.0 | 1.78 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.04 Other | | 0.1417 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 168375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168375 -9.2932049 -9.2932049 -10.910608 -5.317496 3.2760442 -30.690373 -9.2932049 0 168400 -9.2937373 -9.2937373 0.26321182 -1.3773069 -0.3169557 2.4838981 -9.2937373 0 168500 -9.2938079 -9.2938079 -0.82720139 -2.0231231 -0.35749143 -0.10098966 -9.2938079 0 168600 -9.2938117 -9.2938117 0.0058835523 0.27192057 -0.052665692 -0.20160422 -9.2938117 0 168700 -9.2938119 -9.2938119 -0.088517655 -0.16090701 -0.0075783243 -0.097067635 -9.2938119 0 168800 -9.293812 -9.293812 0.01020336 -0.0026779952 -0.086172813 0.11946089 -9.293812 0 168900 -9.293812 -9.293812 -0.0040635554 -0.0098510702 -0.030911902 0.028572306 -9.293812 0 169000 -9.2938121 -9.2938121 -0.006254459 -0.015539488 -0.010358183 0.0071342934 -9.2938121 0 169100 -9.2938121 -9.2938121 0.00089609405 0.0018514721 0.0015238096 -0.00068699955 -9.2938121 0 169200 -9.2938121 -9.2938121 0.00021273422 0.00020778703 0.00043903148 -8.6158335e-06 -9.2938121 0 169300 -9.2938121 -9.2938121 6.5330481e-05 8.0446381e-05 -4.0170988e-05 0.00015571605 -9.2938121 0 169400 -9.2938121 -9.2938121 7.3977297e-06 2.2814768e-05 3.0985206e-06 -3.7200998e-06 -9.2938121 0 169430 -9.2938121 -9.2938121 -1.5811165e-06 1.2518411e-06 -4.1944961e-06 -1.8006945e-06 -9.2938121 0 Loop time of 3.58959 on 1 procs for 1055 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 = -9.29320487659 -9.29381205114 -9.29381205114 Force two-norm initial, final = 0.0848622 1.78585e-08 Force max component initial, final = 0.0812407 1.10971e-08 Final line search alpha, max atom move = 0.5 5.54855e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4304 | 3.4304 | 3.4304 | 0.0 | 95.56 Neigh | 0.0063879 | 0.0063879 | 0.0063879 | 0.0 | 0.18 Comm | 0.047073 | 0.047073 | 0.047073 | 0.0 | 1.31 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.05 Other | | 0.1039 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 169430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169430 -9.2979896 -9.2979896 -7.8475772 -7.0498701 5.0910311 -21.583892 -9.2979896 0 169500 -9.2982642 -9.2982642 -0.051910228 0.15670755 -0.76270425 0.45026602 -9.2982642 0 169600 -9.2982761 -9.2982761 0.43098072 0.93138993 -0.022865132 0.38441735 -9.2982761 0 169700 -9.2982788 -9.2982788 0.22785581 0.44534374 0.028641111 0.20958259 -9.2982788 0 169800 -9.2982804 -9.2982804 0.085369233 -0.069503082 0.0026224473 0.32298833 -9.2982804 0 169900 -9.2982808 -9.2982808 0.023392082 0.0019474119 -0.00194587 0.070174705 -9.2982808 0 170000 -9.2982809 -9.2982809 -0.025984083 -0.030351923 -0.016051457 -0.031548868 -9.2982809 0 170100 -9.2982809 -9.2982809 0.00096841916 -0.0070594215 0.00048171846 0.0094829605 -9.2982809 0 170200 -9.2982809 -9.2982809 0.00058853325 -0.0022048804 -0.0046668412 0.0086373214 -9.2982809 0 170300 -9.2982809 -9.2982809 0.00013297598 0.00033141039 0.00047204737 -0.00040452983 -9.2982809 0 170388 -9.2982809 -9.2982809 8.658594e-05 5.2857012e-05 7.2710454e-05 0.00013419035 -9.2982809 0 Loop time of 3.63277 on 1 procs for 958 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29798957497 -9.29828093649 -9.29828093649 Force two-norm initial, final = 0.0629089 4.31511e-07 Force max component initial, final = 0.0571074 3.55075e-07 Final line search alpha, max atom move = 1 3.55075e-07 Iterations, force evaluations = 958 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4354 | 3.4354 | 3.4354 | 0.0 | 94.57 Neigh | 0.0078168 | 0.0078168 | 0.0078168 | 0.0 | 0.22 Comm | 0.041898 | 0.041898 | 0.041898 | 0.0 | 1.15 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.46 Other | | 0.1307 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 170388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170388 -9.3001485 -9.3001485 -3.5303881 -8.2119518 6.9889153 -9.3681278 -9.3001485 0 170400 -9.3001954 -9.3001954 -0.22472935 -0.44159861 0.024179664 -0.25676911 -9.3001954 0 170500 -9.3002049 -9.3002049 -0.0077610873 0.0042267975 -0.012254983 -0.015255076 -9.3002049 0 170600 -9.3002049 -9.3002049 0.030214526 0.087617981 0.046354096 -0.0433285 -9.3002049 0 170700 -9.3002049 -9.3002049 0.0012007613 0.0013994958 0.00081383749 0.0013889506 -9.3002049 0 170800 -9.3002049 -9.3002049 -0.0001774962 -0.00055498428 0.00033552167 -0.000313026 -9.3002049 0 170813 -9.3002049 -9.3002049 5.8890309e-05 3.1544757e-05 6.3957567e-05 8.1168602e-05 -9.3002049 0 Loop time of 1.28137 on 1 procs for 425 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 = -9.30014847113 -9.3002049467 -9.3002049467 Force two-norm initial, final = 0.0382042 3.54069e-07 Force max component initial, final = 0.0247791 2.14701e-07 Final line search alpha, max atom move = 1 2.14701e-07 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 94.65 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.11 Comm | 0.012999 | 0.012999 | 0.012999 | 0.0 | 1.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.05334 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170813 -9.2996256 -9.2996256 1.008052 -8.5448571 8.4636068 3.1054063 -9.2996256 0 170900 -9.2996362 -9.2996362 0.0032041413 0.013928206 -0.008344968 0.0040291854 -9.2996362 0 171000 -9.2996362 -9.2996362 -0.0020003172 -0.01666271 0.012919892 -0.0022581336 -9.2996362 0 171070 -9.2996362 -9.2996362 0.00010531559 0.00036691611 -0.001211049 0.0011600797 -9.2996362 0 Loop time of 0.845032 on 1 procs for 257 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 = -9.29962556698 -9.29963624758 -9.29963624758 Force two-norm initial, final = 0.0329052 4.60516e-06 Force max component initial, final = 0.0225986 3.20228e-06 Final line search alpha, max atom move = 1 3.20228e-06 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79704 | 0.79704 | 0.79704 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076311 | 0.0076311 | 0.0076311 | 0.0 | 0.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.04 Other | | 0.03995 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171070 -9.2966316 -9.2966316 5.6105374 1.1128486 0.48160895 15.237155 -9.2966316 0 171100 -9.296753 -9.296753 0.1353857 0.20076094 0.074392178 0.13100399 -9.296753 0 171200 -9.2967583 -9.2967583 -0.18703494 -0.061752257 -0.19371417 -0.30563838 -9.2967583 0 171300 -9.2967586 -9.2967586 -0.13705236 -0.070545053 -0.10135706 -0.23925498 -9.2967586 0 171400 -9.296759 -9.296759 -0.070218249 -0.063579087 -0.031793356 -0.11528231 -9.296759 0 171500 -9.2967595 -9.2967595 -0.0013418007 0.061232099 -0.047594256 -0.017663246 -9.2967595 0 171600 -9.2967596 -9.2967596 -0.0091028423 -0.0010202734 0.0064102813 -0.032698535 -9.2967596 0 171700 -9.2967596 -9.2967596 0.0013574731 -0.023745304 0.03844742 -0.010629697 -9.2967596 0 171800 -9.2967596 -9.2967596 0.016267056 0.003649583 0.007942199 0.037209387 -9.2967596 0 171900 -9.2967596 -9.2967596 0.0026207011 0.0030131259 0.0017962759 0.0030527016 -9.2967596 0 172000 -9.2967596 -9.2967596 0.001196615 0.00098109685 0.0021699164 0.00043883158 -9.2967596 0 172100 -9.2967596 -9.2967596 0.00036771805 0.0021283355 0.00038622724 -0.0014114086 -9.2967596 0 172120 -9.2967596 -9.2967596 -0.00037521585 -0.00011942224 -0.00038854215 -0.00061768316 -9.2967596 0 Loop time of 3.55612 on 1 procs for 1050 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29663159227 -9.29675963355 -9.29675963355 Force two-norm initial, final = 0.0414681 2.0478e-06 Force max component initial, final = 0.0402991 1.63355e-06 Final line search alpha, max atom move = 1 1.63355e-06 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3315 | 3.3315 | 3.3315 | 0.0 | 93.68 Neigh | 0.0037198 | 0.0037198 | 0.0037198 | 0.0 | 0.10 Comm | 0.082645 | 0.082645 | 0.082645 | 0.0 | 2.32 Output | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.46 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.04 Other | | 0.1204 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 172120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172120 -9.2937094 -9.2937094 5.9374921 -6.5137741 8.31417 16.01208 -9.2937094 0 172200 -9.293845 -9.293845 0.58333837 0.61582597 0.84939106 0.28479807 -9.293845 0 172300 -9.2938484 -9.2938484 0.18254131 -0.029534666 0.32930533 0.24785326 -9.2938484 0 172400 -9.2938496 -9.2938496 0.27463527 0.27917208 0.31614717 0.22858654 -9.2938496 0 172500 -9.2938518 -9.2938518 -5.5701638e-06 0.00060383686 0.0030594149 -0.0036799622 -9.2938518 0 172600 -9.2938519 -9.2938519 -0.00056505246 -0.0017058209 0.00099760055 -0.00098693699 -9.2938519 0 172697 -9.2938519 -9.2938519 -0.00036830288 0.00012249328 -0.00070070568 -0.00052669624 -9.2938519 0 Loop time of 1.44629 on 1 procs for 577 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2937094417 -9.29385188176 -9.29385188176 Force two-norm initial, final = 0.0516517 2.79336e-06 Force max component initial, final = 0.0423568 1.85367e-06 Final line search alpha, max atom move = 1 1.85367e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 95.00 Neigh | 0.0045369 | 0.0045369 | 0.0045369 | 0.0 | 0.31 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 1.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.05032 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 172697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172697 -9.2899521 -9.2899521 7.2823312 -6.5324335 7.9482839 20.431143 -9.2899521 0 172700 -9.2899704 -9.2899704 4.1115258 2.2672684 1.4560823 8.6112267 -9.2899704 0 172800 -9.2901854 -9.2901854 0.29091559 0.79117061 0.23898292 -0.15740675 -9.2901854 0 172900 -9.2901862 -9.2901862 0.041404743 0.0094391629 0.0817019 0.033073167 -9.2901862 0 173000 -9.2901863 -9.2901863 0.013399755 -2.7716375e-06 0.033131758 0.0070702795 -9.2901863 0 173100 -9.2901863 -9.2901863 0.0015443167 -0.00017624868 -1.7946991e-05 0.0048271458 -9.2901863 0 173200 -9.2901863 -9.2901863 5.8853215e-05 -0.00031781676 -0.00029497386 0.00078935026 -9.2901863 0 173300 -9.2901863 -9.2901863 -0.0001047543 -0.000371283 -0.00033101595 0.00038803605 -9.2901863 0 173321 -9.2901863 -9.2901863 0.00041833705 0.00082273702 0.00080875967 -0.00037648554 -9.2901863 0 Loop time of 1.8656 on 1 procs for 624 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28995210402 -9.29018634532 -9.29018634532 Force two-norm initial, final = 0.0617482 3.28664e-06 Force max component initial, final = 0.0540576 2.17787e-06 Final line search alpha, max atom move = 1 2.17787e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 94.04 Neigh | 0.0053802 | 0.0053802 | 0.0053802 | 0.0 | 0.29 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 0.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.08671 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173321 -9.2861783 -9.2861783 7.5523026 -5.4726139 7.0057968 21.123725 -9.2861783 0 173400 -9.286406 -9.286406 0.24603894 0.46525885 0.11015788 0.16270008 -9.286406 0 173500 -9.2864084 -9.2864084 0.15036194 0.32044294 0.12424165 0.0064012512 -9.2864084 0 173600 -9.2864096 -9.2864096 0.21310795 0.070910458 0.48052708 0.087886306 -9.2864096 0 173700 -9.2864115 -9.2864115 -0.58585943 -0.60342691 -0.6329406 -0.52121078 -9.2864115 0 173800 -9.2864119 -9.2864119 0.01394514 0.099086436 -0.010874754 -0.046376261 -9.2864119 0 173900 -9.2864119 -9.2864119 0.024277455 0.015836364 0.033166277 0.023829723 -9.2864119 0 174000 -9.2864119 -9.2864119 0.0012903693 0.00092917372 -0.005619263 0.0085611973 -9.2864119 0 174100 -9.2864119 -9.2864119 -0.0022333843 -0.0025080986 -0.00058614929 -0.0036059051 -9.2864119 0 174200 -9.2864119 -9.2864119 8.4847133e-05 0.00012000444 9.4270605e-05 4.0266353e-05 -9.2864119 0 174300 -9.2864119 -9.2864119 -2.5402738e-08 4.3554326e-07 -8.4953139e-06 7.9835624e-06 -9.2864119 0 174378 -9.2864119 -9.2864119 -2.8696541e-09 4.9758541e-08 -3.4182889e-08 -2.4184613e-08 -9.2864119 0 Loop time of 3.37198 on 1 procs for 1057 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 = -9.28617834338 -9.28641193458 -9.28641193458 Force two-norm initial, final = 0.0619382 4.81249e-09 Force max component initial, final = 0.0559062 7.60739e-10 Final line search alpha, max atom move = 0.5 3.8037e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1089 | 3.1089 | 3.1089 | 0.0 | 92.20 Neigh | 0.0039032 | 0.0039032 | 0.0039032 | 0.0 | 0.12 Comm | 0.092795 | 0.092795 | 0.092795 | 0.0 | 2.75 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.04 Other | | 0.1646 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174378 -9.2827572 -9.2827572 6.9321727 -4.4092874 5.8315653 19.37424 -9.2827572 0 174400 -9.282931 -9.282931 -0.47113428 -0.40796294 -0.3476096 -0.6578303 -9.282931 0 174500 -9.2829516 -9.2829516 -0.0081087959 -0.0072758432 -0.0059149791 -0.011135565 -9.2829516 0 174600 -9.2829518 -9.2829518 -0.031247082 -0.093495097 0.0047254285 -0.0049715771 -9.2829518 0 174700 -9.2829518 -9.2829518 0.008439876 0.01917522 -0.0048176945 0.010962103 -9.2829518 0 174800 -9.2829519 -9.2829519 -0.0046765706 -0.027765938 0.00075495434 0.012981272 -9.2829519 0 174900 -9.2829519 -9.2829519 0.0018239291 0.01147334 -0.00071201662 -0.0052895365 -9.2829519 0 175000 -9.2829519 -9.2829519 0.0013930279 0.00070453935 -0.0099792724 0.013453817 -9.2829519 0 175100 -9.2829519 -9.2829519 -0.00078745997 -0.0012167126 -0.0005319066 -0.00061376074 -9.2829519 0 175152 -9.2829519 -9.2829519 0.00034680043 0.00038950885 0.00014403234 0.00050686009 -9.2829519 0 Loop time of 2.21966 on 1 procs for 774 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 = -9.28275719311 -9.28295186089 -9.28295186089 Force two-norm initial, final = 0.0559933 1.76642e-06 Force max component initial, final = 0.05129 1.34177e-06 Final line search alpha, max atom move = 1 1.34177e-06 Iterations, force evaluations = 774 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1049 | 2.1049 | 2.1049 | 0.0 | 94.83 Neigh | 0.0058014 | 0.0058014 | 0.0058014 | 0.0 | 0.26 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 1.00 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.08571 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175152 -9.2799438 -9.2799438 5.1227265 -4.0483886 3.5597118 15.856856 -9.2799438 0 175200 -9.2800708 -9.2800708 0.046527562 -0.8545702 0.074301632 0.91985125 -9.2800708 0 175300 -9.2800737 -9.2800737 -0.17952059 0.088433899 -0.30641973 -0.32057594 -9.2800737 0 175400 -9.280074 -9.280074 -0.065884649 -0.065367093 -0.069993125 -0.062293727 -9.280074 0 175500 -9.280074 -9.280074 -0.029637551 -0.076895537 6.5297171e-05 -0.012082414 -9.280074 0 175600 -9.2800741 -9.2800741 -0.0062418324 0.0057003258 0.0039287918 -0.028354615 -9.2800741 0 175700 -9.2800741 -9.2800741 -0.0064091807 -0.020582899 -0.012390246 0.013745603 -9.2800741 0 175800 -9.2800741 -9.2800741 0.0072466698 0.0059075971 0.011153673 0.004678739 -9.2800741 0 175900 -9.2800741 -9.2800741 -0.00033246472 -0.00016399012 -0.00038011743 -0.00045328662 -9.2800741 0 Loop time of 2.45517 on 1 procs for 748 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 = -9.2799437901 -9.2800740681 -9.2800740681 Force two-norm initial, final = 0.0453044 1.81401e-06 Force max component initial, final = 0.0419891 1.20025e-06 Final line search alpha, max atom move = 1 1.20025e-06 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2624 | 2.2624 | 2.2624 | 0.0 | 92.15 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 0.98 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.04 Other | | 0.1455 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 175900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175900 -9.2778448 -9.2778448 4.2766328 -2.3806924 3.2306516 11.979939 -9.2778448 0 176000 -9.2779193 -9.2779193 0.12450494 0.090304183 0.24173411 0.041476522 -9.2779193 0 176100 -9.2779194 -9.2779194 -0.016140682 -0.014464766 -0.023856389 -0.010100893 -9.2779194 0 176200 -9.2779194 -9.2779194 0.018858163 0.026308175 0.037143937 -0.0068776245 -9.2779194 0 176300 -9.2779194 -9.2779194 0.001721346 -0.0020397444 0.00031244433 0.0068913381 -9.2779194 0 176400 -9.2779194 -9.2779194 0.0004684817 -0.00035083475 0.0013756904 0.00038058951 -9.2779194 0 176500 -9.2779194 -9.2779194 1.7889722e-06 4.6666616e-06 1.778904e-06 -1.0786491e-06 -9.2779194 0 176600 -9.2779194 -9.2779194 3.4357814e-08 1.3723995e-07 -1.0036605e-07 6.6199542e-08 -9.2779194 0 176604 -9.2779194 -9.2779194 -6.9902363e-09 -4.766498e-09 -2.3734481e-10 -1.5966866e-08 -9.2779194 0 Loop time of 1.86497 on 1 procs for 704 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27784481224 -9.27791940295 -9.27791940295 Force two-norm initial, final = 0.0341738 1.60644e-10 Force max component initial, final = 0.0317292 4.22879e-11 Final line search alpha, max atom move = 0.5 2.1144e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 94.27 Neigh | 0.0034225 | 0.0034225 | 0.0034225 | 0.0 | 0.18 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 1.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.08335 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 176604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176604 -9.2765106 -9.2765106 2.9923153 -0.99301268 2.3712541 7.5987046 -9.2765106 0 176700 -9.2765407 -9.2765407 -0.054297106 0.01788194 0.06821696 -0.24899022 -9.2765407 0 176800 -9.2765408 -9.2765408 0.0077632474 -0.040179345 0.0032948786 0.060174209 -9.2765408 0 176900 -9.2765408 -9.2765408 -8.9941492e-05 0.00031976366 -0.00034422954 -0.00024535859 -9.2765408 0 176983 -9.2765408 -9.2765408 -2.8674648e-06 -1.2932483e-05 -2.2093786e-06 6.5394674e-06 -9.2765408 0 Loop time of 1.42404 on 1 procs for 379 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27651061941 -9.2765408069 -9.2765408069 Force two-norm initial, final = 0.021693 2.68038e-07 Force max component initial, final = 0.0201287 5.24941e-08 Final line search alpha, max atom move = 0.5 2.62471e-08 Iterations, force evaluations = 379 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3498 | 1.3498 | 1.3498 | 0.0 | 94.78 Neigh | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.23 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 1.65 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.03 Other | | 0.047 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176983 -9.2759665 -9.2759665 1.0402827 -0.51068594 0.76686687 2.8646671 -9.2759665 0 177000 -9.2759703 -9.2759703 -0.033007195 -0.19169739 0.18316745 -0.090491644 -9.2759703 0 177100 -9.2759708 -9.2759708 -0.0061744552 -0.017155608 0.014979983 -0.016347741 -9.2759708 0 177200 -9.2759708 -9.2759708 0.007069653 0.0015873844 0.0025847128 0.017036862 -9.2759708 0 177300 -9.2759708 -9.2759708 -0.003513576 -0.0005937442 -0.005449603 -0.0044973809 -9.2759708 0 177400 -9.2759708 -9.2759708 -0.00013605546 -0.002342839 0.00039177734 0.0015428952 -9.2759708 0 177500 -9.2759708 -9.2759708 0.00080238818 0.00077277458 0.00071143193 0.00092295802 -9.2759708 0 177600 -9.2759708 -9.2759708 4.7356726e-05 0.00010953671 0.0001627087 -0.00013017523 -9.2759708 0 177697 -9.2759708 -9.2759708 1.5036352e-07 -4.2003004e-08 4.9520426e-07 -2.110697e-09 -9.2759708 0 Loop time of 2.46877 on 1 procs for 714 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 = -9.27596654299 -9.27597080422 -9.27597080422 Force two-norm initial, final = 0.00813372 3.03208e-08 Force max component initial, final = 0.00758929 6.18029e-09 Final line search alpha, max atom move = 0.5 3.09015e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2932 | 2.2932 | 2.2932 | 0.0 | 92.89 Neigh | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 0.08 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.04 Other | | 0.1519 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177697 -9.2762688 -9.2762688 -0.62081814 0.59611654 -0.66107229 -1.7974987 -9.2762688 0 177700 -9.276269 -9.276269 0.34791908 -0.55503107 1.1329871 0.46580119 -9.276269 0 177800 -9.2762706 -9.2762706 -0.0043263284 -0.005904621 -0.0081677453 0.0010933811 -9.2762706 0 177900 -9.2762706 -9.2762706 0.00021164022 -0.00035696709 0.0009081816 8.3706157e-05 -9.2762706 0 178000 -9.2762706 -9.2762706 2.4274227e-05 -9.6828602e-05 0.00012093719 4.8714088e-05 -9.2762706 0 178052 -9.2762706 -9.2762706 -2.049037e-07 -1.4104343e-07 -4.1741875e-08 -4.319258e-07 -9.2762706 0 Loop time of 1.29002 on 1 procs for 355 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27626884608 -9.27627062634 -9.27627062634 Force two-norm initial, final = 0.00541542 9.84225e-08 Force max component initial, final = 0.00476227 2.25246e-08 Final line search alpha, max atom move = 0.5 1.12623e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 1.98 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.04 Other | | 0.04145 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178052 -9.2773565 -9.2773565 -2.4961518 0.80164074 -1.9636281 -6.3264679 -9.2773565 0 178100 -9.2773779 -9.2773779 0.10562323 0.22912996 0.30347656 -0.21573684 -9.2773779 0 178200 -9.2773786 -9.2773786 0.011920569 -0.19804407 0.14084553 0.092960247 -9.2773786 0 178300 -9.2773787 -9.2773787 -0.019310999 -0.017705074 -0.041874258 0.0016463359 -9.2773787 0 178400 -9.2773787 -9.2773787 0.020510896 0.022315401 0.033941684 0.0052756032 -9.2773787 0 178500 -9.2773787 -9.2773787 -0.00067215185 -0.0013117003 -0.002200001 0.0014952457 -9.2773787 0 178600 -9.2773787 -9.2773787 -1.4175293e-05 2.6810029e-05 1.209835e-05 -8.1434257e-05 -9.2773787 0 178700 -9.2773787 -9.2773787 -4.6900543e-07 -2.3429311e-06 -4.3788933e-07 1.3738041e-06 -9.2773787 0 178766 -9.2773787 -9.2773787 -4.0399591e-07 -2.7360891e-07 -4.4181651e-07 -4.9656231e-07 -9.2773787 0 Loop time of 2.12141 on 1 procs for 714 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 = -9.2773564769 -9.27737874301 -9.27737874301 Force two-norm initial, final = 0.0180528 7.34875e-09 Force max component initial, final = 0.0167608 1.31555e-09 Final line search alpha, max atom move = 0.5 6.57774e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9978 | 1.9978 | 1.9978 | 0.0 | 94.17 Neigh | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.07 Comm | 0.035675 | 0.035675 | 0.035675 | 0.0 | 1.68 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.08536 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178766 -9.2792118 -9.2792118 -3.6530418 2.079953 -2.6960838 -10.342995 -9.2792118 0 178800 -9.2792699 -9.2792699 0.12191322 -0.43620491 0.19324135 0.60870323 -9.2792699 0 178900 -9.2792724 -9.2792724 -0.034830753 -0.0084476792 -0.040609563 -0.055435017 -9.2792724 0 179000 -9.2792725 -9.2792725 0.021585211 0.066702518 -0.010803354 0.0088564686 -9.2792725 0 179100 -9.2792725 -9.2792725 -0.0059845473 -0.0078415588 -0.009285884 -0.00082619919 -9.2792725 0 179200 -9.2792725 -9.2792725 -0.00082854827 -0.002324673 -0.00020579906 4.4827268e-05 -9.2792725 0 179300 -9.2792725 -9.2792725 -0.0041042547 -0.0028882472 -0.0058109856 -0.0036135313 -9.2792725 0 179400 -9.2792725 -9.2792725 -0.00011658434 -0.00016395132 0.00018332689 -0.00036912858 -9.2792725 0 179470 -9.2792725 -9.2792725 2.2821342e-06 -3.5905479e-06 2.6937592e-05 -1.6500641e-05 -9.2792725 0 Loop time of 2.03811 on 1 procs for 704 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27921180823 -9.2792724998 -9.2792724998 Force two-norm initial, final = 0.0294635 1.06735e-07 Force max component initial, final = 0.0273991 7.13496e-08 Final line search alpha, max atom move = 1 7.13496e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9383 | 1.9383 | 1.9383 | 0.0 | 95.10 Neigh | 0.0032766 | 0.0032766 | 0.0032766 | 0.0 | 0.16 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 0.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.04 Other | | 0.07591 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179470 -9.2817851 -9.2817851 -4.3393691 3.6048189 -2.8391427 -13.783783 -9.2817851 0 179500 -9.2818853 -9.2818853 0.074688354 0.17385998 0.057358661 -0.0071535773 -9.2818853 0 179600 -9.2818952 -9.2818952 0.030322316 0.022713548 0.033638994 0.034614405 -9.2818952 0 179700 -9.2818953 -9.2818953 0.014422322 0.020915951 0.0081729597 0.014178057 -9.2818953 0 179800 -9.2818953 -9.2818953 0.011278602 0.015670742 0.0099295922 0.0082354724 -9.2818953 0 179900 -9.2818953 -9.2818953 -8.0869001e-06 -0.00021554204 -7.1029877e-05 0.00026231122 -9.2818953 0 180000 -9.2818953 -9.2818953 -1.4163939e-05 -2.9633881e-06 -2.6777966e-05 -1.2750463e-05 -9.2818953 0 180100 -9.2818953 -9.2818953 2.2150964e-06 1.9009329e-06 1.3990287e-06 3.3453274e-06 -9.2818953 0 180181 -9.2818953 -9.2818953 6.6775836e-10 1.5119233e-08 -5.2110159e-08 3.89942e-08 -9.2818953 0 Loop time of 1.56941 on 1 procs for 711 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28178510012 -9.28189528151 -9.28189528151 Force two-norm initial, final = 0.0393081 4.12685e-10 Force max component initial, final = 0.0365084 1.37998e-10 Final line search alpha, max atom move = 0.5 6.89992e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 94.87 Neigh | 0.0031557 | 0.0031557 | 0.0031557 | 0.0 | 0.20 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 1.26 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.05 Other | | 0.05649 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180181 -9.285003 -9.285003 -5.4111837 4.542341 -4.6687427 -16.107149 -9.285003 0 180200 -9.285145 -9.285145 0.37779212 0.14697705 0.28184756 0.70455174 -9.285145 0 180300 -9.2851619 -9.2851619 0.14194309 0.013869047 -0.28698722 0.69894744 -9.2851619 0 180400 -9.2851644 -9.2851644 -0.058898612 -0.1885227 0.21199283 -0.20016597 -9.2851644 0 180500 -9.2851645 -9.2851645 -0.0090293579 0.045942127 -0.050685117 -0.022345084 -9.2851645 0 180600 -9.2851646 -9.2851646 0.0012107004 -0.0014476084 0.0087985758 -0.0037188661 -9.2851646 0 180700 -9.2851646 -9.2851646 0.0025228037 7.3880975e-05 0.0037905685 0.0037039615 -9.2851646 0 180786 -9.2851646 -9.2851646 0.00030326868 4.3339557e-05 0.0014279858 -0.00056151935 -9.2851646 0 Loop time of 1.76486 on 1 procs for 605 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28500297615 -9.28516458132 -9.28516458132 Force two-norm initial, final = 0.0470426 4.53609e-06 Force max component initial, final = 0.0426544 3.78089e-06 Final line search alpha, max atom move = 1 3.78089e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6874 | 1.6874 | 1.6874 | 0.0 | 95.61 Neigh | 0.0065677 | 0.0065677 | 0.0065677 | 0.0 | 0.37 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.04 Other | | 0.0526 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 180786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180786 -9.2886272 -9.2886272 -7.2737767 3.6194592 -5.9070547 -19.533735 -9.2886272 0 180800 -9.2888074 -9.2888074 -1.0214943 -2.2248842 1.5060499 -2.3456487 -9.2888074 0 180900 -9.2888454 -9.2888454 0.20237734 0.15709026 0.27192742 0.17811435 -9.2888454 0 181000 -9.2888464 -9.2888464 0.10611883 0.16002621 0.043367968 0.11496232 -9.2888464 0 181100 -9.2888468 -9.2888468 0.039831672 0.0069733899 0.042110818 0.070410808 -9.2888468 0 181200 -9.2888473 -9.2888473 -0.096706976 -0.2585407 0.047082806 -0.078663036 -9.2888473 0 181300 -9.2888474 -9.2888474 -0.001023623 -0.0072166901 0.00069843004 0.0034473912 -9.2888474 0 181400 -9.2888474 -9.2888474 -0.0038135148 -0.012785989 0.0036337262 -0.0022882817 -9.2888474 0 181480 -9.2888474 -9.2888474 -0.00012921474 0.00013869742 -0.0007752116 0.00024886995 -9.2888474 0 Loop time of 1.99082 on 1 procs for 694 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28862715744 -9.28884738227 -9.28884738227 Force two-norm initial, final = 0.05599 2.35402e-06 Force max component initial, final = 0.0517168 2.05196e-06 Final line search alpha, max atom move = 1 2.05196e-06 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8593 | 1.8593 | 1.8593 | 0.0 | 93.39 Neigh | 0.025952 | 0.025952 | 0.025952 | 0.0 | 1.30 Comm | 0.047567 | 0.047567 | 0.047567 | 0.0 | 2.39 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.04 Other | | 0.05708 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 181480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181480 -9.2923302 -9.2923302 -6.6022007 5.5542809 -6.7863905 -18.574493 -9.2923302 0 181500 -9.2925095 -9.2925095 -0.18369824 0.93055207 -0.29410309 -1.1875437 -9.2925095 0 181600 -9.292542 -9.292542 0.018641057 0.084058721 0.013829835 -0.041965387 -9.292542 0 181700 -9.2925421 -9.2925421 0.0034502568 -0.020607979 0.015499735 0.015459015 -9.2925421 0 181800 -9.2925421 -9.2925421 0.00025621624 0.0042479949 -0.00043589011 -0.003043456 -9.2925421 0 181885 -9.2925421 -9.2925421 0.00024773963 0.00099058101 -0.00055865758 0.00031129545 -9.2925421 0 Loop time of 0.914067 on 1 procs for 405 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29233018821 -9.29254211857 -9.29254211857 Force two-norm initial, final = 0.0554722 3.16811e-06 Force max component initial, final = 0.0491629 2.62067e-06 Final line search alpha, max atom move = 1 2.62067e-06 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85999 | 0.85999 | 0.85999 | 0.0 | 94.08 Neigh | 0.0076802 | 0.0076802 | 0.0076802 | 0.0 | 0.84 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 1.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.03254 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 181885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181885 -9.2954986 -9.2954986 -5.8235805 5.6501604 -7.4225323 -15.69837 -9.2954986 0 181900 -9.2956243 -9.2956243 1.806667 1.4662188 1.6876065 2.2661758 -9.2956243 0 182000 -9.295651 -9.295651 -0.0030068446 -0.0021725701 -0.021575022 0.014727058 -9.295651 0 182100 -9.295651 -9.295651 0.0027148919 0.0034507018 0.0041481492 0.00054582477 -9.295651 0 182200 -9.295651 -9.295651 -0.00014211305 -0.00022493741 -0.00033426279 0.00013286105 -9.295651 0 182300 -9.295651 -9.295651 0.00022293802 5.2840706e-05 0.00027646133 0.00033951201 -9.295651 0 182392 -9.295651 -9.295651 -2.0768519e-06 1.2641317e-08 -3.7334854e-06 -2.5097117e-06 -9.295651 0 Loop time of 1.29511 on 1 procs for 507 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29549856491 -9.29565104073 -9.29565104073 Force two-norm initial, final = 0.0492218 1.2007e-08 Force max component initial, final = 0.0415386 9.87822e-09 Final line search alpha, max atom move = 1 9.87822e-09 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 94.82 Neigh | 0.0062342 | 0.0062342 | 0.0062342 | 0.0 | 0.48 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 1.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.04479 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182392 -9.2972891 -9.2972891 -2.9791031 7.2352761 -7.524574 -8.6480114 -9.2972891 0 182400 -9.2973238 -9.2973238 -0.37557305 -0.18647941 -0.46671129 -0.47352846 -9.2973238 0 182500 -9.2973381 -9.2973381 -0.0073095622 -0.0014900798 -0.012375492 -0.008063115 -9.2973381 0 182600 -9.2973382 -9.2973382 -0.0031268145 -0.0035452635 -0.0031823498 -0.0026528302 -9.2973382 0 182700 -9.2973382 -9.2973382 -0.00018571595 0.00023004418 -8.7073453e-05 -0.00070011858 -9.2973382 0 182762 -9.2973382 -9.2973382 -2.2192577e-06 3.4571229e-05 -3.2315886e-05 -8.9131156e-06 -9.2973382 0 Loop time of 1.207 on 1 procs for 370 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 = -9.29728908657 -9.29733816531 -9.29733816531 Force two-norm initial, final = 0.0362378 5.04544e-07 Force max component initial, final = 0.022878 1.12431e-07 Final line search alpha, max atom move = 0.5 5.62153e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 94.93 Neigh | 0.0028424 | 0.0028424 | 0.0028424 | 0.0 | 0.24 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 0.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.04 Other | | 0.04728 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 182762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182762 -9.2967928 -9.2967928 1.0881943 7.6665408 -6.9484819 2.5465239 -9.2967928 0 182800 -9.2967999 -9.2967999 -0.31376489 -0.29170682 -0.32696232 -0.32262552 -9.2967999 0 182900 -9.2968 -9.2968 0.0023682506 -0.0030824904 -0.011478028 0.02166527 -9.2968 0 183000 -9.2968 -9.2968 -0.0064125649 0.0019042871 -0.0044321339 -0.016709848 -9.2968 0 183025 -9.2968 -9.2968 -0.0017496943 -0.0018474124 -0.00067494227 -0.0027267283 -9.2968 0 Loop time of 0.969353 on 1 procs for 263 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29679278671 -9.29680004059 -9.29680004059 Force two-norm initial, final = 0.0282272 8.93883e-06 Force max component initial, final = 0.0202793 7.21263e-06 Final line search alpha, max atom move = 1 7.21263e-06 Iterations, force evaluations = 263 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88963 | 0.88963 | 0.88963 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 2.23 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.03 Other | | 0.05781 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183025 -9.2935585 -9.2935585 6.7198276 7.6835873 -4.9397512 17.415647 -9.2935585 0 183100 -9.2937164 -9.2937164 -0.023155381 0.18555428 0.023763421 -0.27878384 -9.2937164 0 183200 -9.2937183 -9.2937183 0.044034952 0.034784597 -0.015639974 0.11296023 -9.2937183 0 183300 -9.2937185 -9.2937185 0.0088624404 0.031784674 -0.0090121426 0.0038147895 -9.2937185 0 183400 -9.2937186 -9.2937186 -0.0019313974 0.002751161 -0.0085341672 -1.1186177e-05 -9.2937186 0 183500 -9.2937186 -9.2937186 -0.0018351375 -0.00095258346 -0.0021890463 -0.0023637827 -9.2937186 0 183600 -9.2937186 -9.2937186 -0.000582888 -0.0027205754 0.002132281 -0.0011603695 -9.2937186 0 183700 -9.2937186 -9.2937186 -0.00016958048 0.00022969781 -0.00021855805 -0.0005198812 -9.2937186 0 183746 -9.2937186 -9.2937186 1.6048645e-05 -8.4389045e-06 2.5587696e-05 3.0997144e-05 -9.2937186 0 Loop time of 2.00079 on 1 procs for 721 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29355845879 -9.29371856779 -9.29371856779 Force two-norm initial, final = 0.0530003 2.60644e-07 Force max component initial, final = 0.046069 8.1992e-08 Final line search alpha, max atom move = 0.5 4.0996e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9072 | 1.9072 | 1.9072 | 0.0 | 95.32 Neigh | 0.0042071 | 0.0042071 | 0.0042071 | 0.0 | 0.21 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 0.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.05 Other | | 0.06842 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 183746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183746 -9.2879676 -9.2879676 10.799414 6.501361 -4.3141696 30.21105 -9.2879676 0 183800 -9.2884105 -9.2884105 0.62199363 0.30510874 1.9414361 -0.380564 -9.2884105 0 183900 -9.2884306 -9.2884306 -0.36346787 -0.84731851 0.12028685 -0.36337193 -9.2884306 0 184000 -9.2884351 -9.2884351 -0.16287718 -0.3652453 -0.26601562 0.14262938 -9.2884351 0 184100 -9.2884387 -9.2884387 -0.034857315 -0.03217889 0.0066830739 -0.07907613 -9.2884387 0 184200 -9.2884396 -9.2884396 -0.047017434 -0.058929301 -0.037414501 -0.044708499 -9.2884396 0 184300 -9.2884396 -9.2884396 -0.0099676674 -0.012022052 -0.00029215168 -0.017588799 -9.2884396 0 184400 -9.2884396 -9.2884396 0.00048499838 0.00073065148 0.0014970372 -0.00077269356 -9.2884396 0 184500 -9.2884396 -9.2884396 -5.345504e-05 7.4220309e-05 0.00013258407 -0.0003671695 -9.2884396 0 184600 -9.2884396 -9.2884396 -5.1990432e-08 1.1227696e-06 2.0142148e-06 -3.2929557e-06 -9.2884396 0 184700 -9.2884396 -9.2884396 2.4298942e-07 3.9057483e-07 4.9511088e-07 -1.5671745e-07 -9.2884396 0 184800 -9.2884396 -9.2884396 -4.1277644e-09 -1.1107661e-08 -8.8168898e-09 7.5412572e-09 -9.2884396 0 184897 -9.2884396 -9.2884396 -4.8340199e-10 4.484355e-10 -1.1074963e-09 -7.9114518e-10 -9.2884396 0 Loop time of 3.3363 on 1 procs for 1151 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28796760175 -9.2884395993 -9.2884395993 Force two-norm initial, final = 0.0845263 4.03389e-12 Force max component initial, final = 0.0799348 2.93166e-12 Final line search alpha, max atom move = 1 2.93166e-12 Iterations, force evaluations = 1151 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1721 | 3.1721 | 3.1721 | 0.0 | 95.08 Neigh | 0.0059862 | 0.0059862 | 0.0059862 | 0.0 | 0.18 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 1.43 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.05 Other | | 0.1088 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184897 -9.2809828 -9.2809828 13.772901 3.7647513 -2.6229655 40.176916 -9.2809828 0 184900 -9.2810465 -9.2810465 11.430783 6.0343365 6.2431522 22.014861 -9.2810465 0 185000 -9.2817676 -9.2817676 -0.16202729 -0.23247701 -0.74547975 0.49187489 -9.2817676 0 185100 -9.2817722 -9.2817722 0.011055023 -0.015520574 0.0084621794 0.040223463 -9.2817722 0 185200 -9.2817722 -9.2817722 -0.010126719 -0.05322164 -0.019529376 0.04237086 -9.2817722 0 185300 -9.2817722 -9.2817722 0.0049342302 0.0055822531 0.0031864366 0.006034001 -9.2817722 0 185400 -9.2817722 -9.2817722 6.4174773e-05 0.00021230569 -0.00018298151 0.00016320014 -9.2817722 0 185462 -9.2817722 -9.2817722 0.00035039124 0.00030444409 0.00065417721 9.255241e-05 -9.2817722 0 Loop time of 1.81477 on 1 procs for 565 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28098276703 -9.28177223527 -9.28177223527 Force two-norm initial, final = 0.10966 1.9567e-06 Force max component initial, final = 0.106343 1.73238e-06 Final line search alpha, max atom move = 1 1.73238e-06 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 95.63 Neigh | 0.01457 | 0.01457 | 0.01457 | 0.0 | 0.80 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 0.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.03 Other | | 0.04791 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185462 -9.2736019 -9.2736019 15.886435 2.7904639 -0.74430732 45.613147 -9.2736019 0 185500 -9.2745232 -9.2745232 0.19003405 0.66472739 -0.5390499 0.44442465 -9.2745232 0 185600 -9.2745637 -9.2745637 -1.8445945 -1.2700476 -2.2610578 -2.0026781 -9.2745637 0 185700 -9.2745752 -9.2745752 -0.31884292 -0.38969515 -0.61322306 0.046389444 -9.2745752 0 185800 -9.2745766 -9.2745766 -0.047924893 -0.093909459 -0.02593976 -0.02392546 -9.2745766 0 185900 -9.274577 -9.274577 0.033503546 0.11366258 0.080457993 -0.093609941 -9.274577 0 186000 -9.2745771 -9.2745771 0.0041126002 0.01870705 -0.010327127 0.0039578778 -9.2745771 0 186100 -9.2745771 -9.2745771 0.0044992081 0.0053188385 0.00494044 0.0032383459 -9.2745771 0 186200 -9.2745771 -9.2745771 0.00097762735 -0.0011740335 -0.00180275 0.0059096656 -9.2745771 0 186300 -9.2745771 -9.2745771 -0.00029600995 -0.00057815474 -0.00050655588 0.00019668076 -9.2745771 0 186400 -9.2745771 -9.2745771 -0.0015579141 -0.0016155733 -0.0012313228 -0.0018268461 -9.2745771 0 186423 -9.2745771 -9.2745771 -0.00058594595 -0.00026411535 -0.00045270591 -0.0010410166 -9.2745771 0 Loop time of 3.34738 on 1 procs for 961 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27360194163 -9.2745770817 -9.2745770817 Force two-norm initial, final = 0.123936 3.16116e-06 Force max component initial, final = 0.12079 2.75656e-06 Final line search alpha, max atom move = 1 2.75656e-06 Iterations, force evaluations = 961 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1935 | 3.1935 | 3.1935 | 0.0 | 95.40 Neigh | 0.011693 | 0.011693 | 0.011693 | 0.0 | 0.35 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 1.29 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.013515 | 0.013515 | 0.013515 | 0.0 | 0.40 Other | | 0.08519 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 186423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186423 -9.2665314 -9.2665314 15.838894 1.5671054 -0.44340061 46.392977 -9.2665314 0 186500 -9.2674917 -9.2674917 -0.67471907 -1.1989737 -2.1181763 1.2929928 -9.2674917 0 186600 -9.2675141 -9.2675141 0.036652345 0.074805273 0.0029350291 0.032216733 -9.2675141 0 186700 -9.2675143 -9.2675143 0.010923269 0.008881564 -0.0024103671 0.026298611 -9.2675143 0 186800 -9.2675143 -9.2675143 -0.00026310157 -0.0003853881 -0.00016377251 -0.00024014408 -9.2675143 0 186900 -9.2675143 -9.2675143 0.0014270281 0.0018332082 0.0016302555 0.00081762052 -9.2675143 0 187000 -9.2675143 -9.2675143 -0.00016493106 -0.00037987466 -0.00043602943 0.00032111092 -9.2675143 0 187100 -9.2675143 -9.2675143 -6.259339e-05 -6.8406608e-05 0.00011060799 -0.00022998155 -9.2675143 0 187134 -9.2675143 -9.2675143 7.3841721e-09 7.8883137e-05 -8.1931197e-05 3.070212e-06 -9.2675143 0 Loop time of 2.93486 on 1 procs for 711 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26653137359 -9.26751429983 -9.26751429983 Force two-norm initial, final = 0.125863 3.13909e-07 Force max component initial, final = 0.122926 2.17208e-07 Final line search alpha, max atom move = 0.5 1.08604e-07 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7511 | 2.7511 | 2.7511 | 0.0 | 93.74 Neigh | 0.012049 | 0.012049 | 0.012049 | 0.0 | 0.41 Comm | 0.033589 | 0.033589 | 0.033589 | 0.0 | 1.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.03 Other | | 0.137 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 187134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187134 -9.2601137 -9.2601137 15.43515 0.69305716 0.5904846 45.021907 -9.2601137 0 187200 -9.260984 -9.260984 0.36627679 -0.61263215 0.44917182 1.2622907 -9.260984 0 187300 -9.2610116 -9.2610116 0.010976677 0.013496823 0.018546924 0.00088628448 -9.2610116 0 187400 -9.2610117 -9.2610117 0.0076668462 0.010627327 0.0077085215 0.0046646906 -9.2610117 0 187500 -9.2610117 -9.2610117 -0.00037287115 -0.00019032799 -0.00014134154 -0.00078694393 -9.2610117 0 187600 -9.2610117 -9.2610117 -0.0017488159 -0.0025979887 -0.0025028709 -0.00014558813 -9.2610117 0 187700 -9.2610117 -9.2610117 1.3136909e-07 -6.2798212e-06 1.1896132e-06 5.4843153e-06 -9.2610117 0 187800 -9.2610117 -9.2610117 2.3637172e-08 2.5777577e-08 3.0799065e-08 1.4334875e-08 -9.2610117 0 187873 -9.2610117 -9.2610117 -3.6326454e-10 1.3690973e-09 1.3143143e-09 -3.7732052e-09 -9.2610117 0 Loop time of 2.05863 on 1 procs for 739 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 = -9.26011371638 -9.26101172621 -9.26101172621 Force two-norm initial, final = 0.122001 2.25159e-11 Force max component initial, final = 0.119364 1.00035e-11 Final line search alpha, max atom move = 0.5 5.00173e-12 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 92.97 Neigh | 0.014035 | 0.014035 | 0.014035 | 0.0 | 0.68 Comm | 0.03763 | 0.03763 | 0.03763 | 0.0 | 1.83 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.04 Other | | 0.09204 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 187873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187873 -9.2545499 -9.2545499 12.590583 -1.9563657 0.0039111405 39.724203 -9.2545499 0 187900 -9.2551952 -9.2551952 0.99170768 1.3211009 0.73132193 0.92270023 -9.2551952 0 188000 -9.2552614 -9.2552614 -0.013714076 -0.044413447 -0.013001441 0.016272661 -9.2552614 0 188100 -9.2552617 -9.2552617 0.094924481 0.092153776 0.18676532 0.005854344 -9.2552617 0 188200 -9.2552617 -9.2552617 -0.00096599677 -0.0027334995 -0.0006556158 0.00049112497 -9.2552617 0 188300 -9.2552617 -9.2552617 -0.00028279311 -0.00026946071 0.00068108769 -0.0012600063 -9.2552617 0 188400 -9.2552617 -9.2552617 -0.00097150532 -0.0011601878 -0.00012119615 -0.0016331321 -9.2552617 0 188500 -9.2552617 -9.2552617 -0.00049643556 -0.00050083503 -0.0009035557 -8.4915944e-05 -9.2552617 0 188516 -9.2552617 -9.2552617 -3.8691325e-05 0.00024910856 -0.00045384366 8.8661125e-05 -9.2552617 0 Loop time of 1.65396 on 1 procs for 643 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25454986062 -9.25526167335 -9.25526167335 Force two-norm initial, final = 0.107811 1.43172e-06 Force max component initial, final = 0.105382 1.20453e-06 Final line search alpha, max atom move = 1 1.20453e-06 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 93.75 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 1.20 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 1.06 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.0651 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188516 -9.2497357 -9.2497357 11.189014 -1.7494503 0.29436509 35.022127 -9.2497357 0 188600 -9.2502757 -9.2502757 -0.32596949 -0.049447528 -0.17509145 -0.75336948 -9.2502757 0 188700 -9.2502832 -9.2502832 -0.41334226 -0.18204259 -0.27556201 -0.78242219 -9.2502832 0 188800 -9.2502868 -9.2502868 -0.29308204 -0.33003938 -0.34127663 -0.20793011 -9.2502868 0 188900 -9.2502899 -9.2502899 0.062990678 -0.38991863 0.15313681 0.42575385 -9.2502899 0 189000 -9.2502902 -9.2502902 0.0009858621 0.0077393492 -0.0011912509 -0.003590512 -9.2502902 0 189100 -9.2502902 -9.2502902 -0.0098282176 0.0007923358 -0.0051360883 -0.0251409 -9.2502902 0 189200 -9.2502902 -9.2502902 -0.00034647939 -0.00052117851 -0.00016703016 -0.0003512295 -9.2502902 0 189221 -9.2502902 -9.2502902 -3.3135811e-06 -5.8882055e-06 -3.7802248e-05 3.374971e-05 -9.2502902 0 Loop time of 1.70714 on 1 procs for 705 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.249735654 -9.25029020258 -9.25029020258 Force two-norm initial, final = 0.0950493 1.78457e-07 Force max component initial, final = 0.0929563 1.00378e-07 Final line search alpha, max atom move = 0.5 5.01891e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5903 | 1.5903 | 1.5903 | 0.0 | 93.16 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.22 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 2.09 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.07633 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189221 -9.2457162 -9.2457162 8.7840581 -2.4457147 -0.060617052 28.858506 -9.2457162 0 189300 -9.2460996 -9.2460996 -0.086333868 -0.093192989 0.19509053 -0.36089915 -9.2460996 0 189400 -9.246107 -9.246107 0.017153974 -0.0084721026 0.098932402 -0.038998377 -9.246107 0 189500 -9.2461071 -9.2461071 -0.010103867 0.014674023 -0.027587242 -0.017398382 -9.2461071 0 189600 -9.2461071 -9.2461071 0.012861413 0.0079678777 0.031953632 -0.0013372706 -9.2461071 0 189700 -9.2461071 -9.2461071 -0.0019261754 -0.0080990211 -0.0018515229 0.0041720178 -9.2461071 0 189753 -9.2461071 -9.2461071 -0.00039083679 -0.00072114091 -0.0005112146 5.9845119e-05 -9.2461071 0 Loop time of 1.51898 on 1 procs for 532 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24571617472 -9.24610711653 -9.24610711653 Force two-norm initial, final = 0.0785697 2.69916e-06 Force max component initial, final = 0.0766334 1.91584e-06 Final line search alpha, max atom move = 1 1.91584e-06 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3891 | 1.3891 | 1.3891 | 0.0 | 91.45 Neigh | 0.0076168 | 0.0076168 | 0.0076168 | 0.0 | 0.50 Comm | 0.028835 | 0.028835 | 0.028835 | 0.0 | 1.90 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.09253 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 189753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189753 -9.2424252 -9.2424252 7.6862374 -1.7954829 0.27688573 24.577309 -9.2424252 0 189800 -9.2426902 -9.2426902 -0.045737517 -0.26421765 0.7309079 -0.60390281 -9.2426902 0 189900 -9.2427031 -9.2427031 -0.012977622 -0.02410521 0.010679125 -0.025506781 -9.2427031 0 190000 -9.2427032 -9.2427032 -0.0032552162 -0.0024344312 -0.0072666374 -6.4580114e-05 -9.2427032 0 190100 -9.2427032 -9.2427032 -0.0056257737 -0.012630393 -0.0019647618 -0.0022821661 -9.2427032 0 190200 -9.2427032 -9.2427032 -0.0022926423 0.0022118308 -0.0053966254 -0.0036931323 -9.2427032 0 190300 -9.2427032 -9.2427032 0.00068997914 0.0014260033 -0.00069238275 0.0013363168 -9.2427032 0 190302 -9.2427032 -9.2427032 -0.00035412314 -0.0010202722 0.00062443958 -0.00066653679 -9.2427032 0 Loop time of 1.37904 on 1 procs for 549 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24242523842 -9.24270319116 -9.24270319116 Force two-norm initial, final = 0.0667957 3.81353e-06 Force max component initial, final = 0.0652906 2.71144e-06 Final line search alpha, max atom move = 1 2.71144e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 94.93 Neigh | 0.005759 | 0.005759 | 0.005759 | 0.0 | 0.42 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 1.17 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.04707 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190302 -9.2398497 -9.2398497 6.0257027 -1.5620035 0.23205557 19.407056 -9.2398497 0 190400 -9.2400182 -9.2400182 0.04115344 0.46797014 -0.021238144 -0.32327167 -9.2400182 0 190500 -9.2400246 -9.2400246 0.044962752 0.05988107 -0.02366325 0.098670437 -9.2400246 0 190600 -9.2400252 -9.2400252 0.024812356 0.045509293 0.016948163 0.011979612 -9.2400252 0 190700 -9.2400253 -9.2400253 -0.08551115 -0.19421933 -0.017006785 -0.045307335 -9.2400253 0 190800 -9.2400253 -9.2400253 -0.013030822 -0.011073964 -0.010590783 -0.017427719 -9.2400253 0 190900 -9.2400253 -9.2400253 -0.0020061719 0.0012722596 0.00081619777 -0.0081069731 -9.2400253 0 191000 -9.2400253 -9.2400253 0.0097035288 0.015395143 0.019228979 -0.0055135353 -9.2400253 0 191100 -9.2400253 -9.2400253 -0.0028206392 -0.0046282349 -0.0031061438 -0.000727539 -9.2400253 0 191119 -9.2400253 -9.2400253 0.00035723063 0.00031999946 0.0015852951 -0.00083360269 -9.2400253 0 Loop time of 2.74633 on 1 procs for 817 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23984969557 -9.240025333 -9.240025333 Force two-norm initial, final = 0.0527742 4.90522e-06 Force max component initial, final = 0.0515738 4.21397e-06 Final line search alpha, max atom move = 1 4.21397e-06 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5889 | 2.5889 | 2.5889 | 0.0 | 94.27 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 0.16 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.90 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Other | | 0.1271 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 191119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191119 -9.23794 -9.23794 4.4479833 -1.2322023 0.17482329 14.401329 -9.23794 0 191200 -9.2380354 -9.2380354 0.060920074 0.058350579 0.17243553 -0.048025884 -9.2380354 0 191300 -9.2380367 -9.2380367 0.0028263002 0.12874548 0.1423904 -0.26265698 -9.2380367 0 191400 -9.238038 -9.238038 0.0024209695 -0.002612906 0.0068362718 0.0030395426 -9.238038 0 191500 -9.2380382 -9.2380382 -0.024694057 0.0024657293 -0.022822828 -0.053725072 -9.2380382 0 191600 -9.2380382 -9.2380382 -0.0059631317 0.011335381 -0.0044920963 -0.02473268 -9.2380382 0 191700 -9.2380382 -9.2380382 9.6699506e-05 0.0035797335 0.00051836947 -0.0038080045 -9.2380382 0 191800 -9.2380382 -9.2380382 0.0019553493 0.0062360324 0.0028577175 -0.0032277021 -9.2380382 0 191900 -9.2380382 -9.2380382 0.00041209325 -0.00029885867 -3.5373146e-05 0.0015705116 -9.2380382 0 192000 -9.2380382 -9.2380382 -0.00023034903 -0.00058968225 -0.0007327394 0.00063137458 -9.2380382 0 192100 -9.2380382 -9.2380382 -0.00018136818 -0.00023595683 -0.00021030574 -9.7841987e-05 -9.2380382 0 192176 -9.2380382 -9.2380382 -4.0486891e-09 -3.3904153e-07 4.103289e-07 -8.3433443e-08 -9.2380382 0 Loop time of 4.00663 on 1 procs for 1057 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23793999158 -9.23803818041 -9.23803818041 Force two-norm initial, final = 0.0391788 1.53478e-08 Force max component initial, final = 0.0382821 3.19693e-09 Final line search alpha, max atom move = 0.5 1.59847e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7189 | 3.7189 | 3.7189 | 0.0 | 92.82 Neigh | 0.003978 | 0.003978 | 0.003978 | 0.0 | 0.10 Comm | 0.047711 | 0.047711 | 0.047711 | 0.0 | 1.19 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.03 Other | | 0.2345 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 192176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192176 -9.2366677 -9.2366677 2.9466818 -0.84697165 0.1098126 9.5772043 -9.2366677 0 192200 -9.2367077 -9.2367077 -0.82333425 0.40117245 -1.9394346 -0.9317406 -9.2367077 0 192300 -9.2367118 -9.2367118 -0.025388937 -0.029280055 -0.017379781 -0.029506976 -9.2367118 0 192400 -9.2367118 -9.2367118 0.024244966 0.032509553 0.0079915259 0.032233819 -9.2367118 0 192500 -9.2367118 -9.2367118 -0.001550033 -0.0016480533 -0.0013032022 -0.0016988435 -9.2367118 0 192600 -9.2367118 -9.2367118 -0.00024444964 -0.00025107546 7.2172256e-05 -0.00055444571 -9.2367118 0 192700 -9.2367118 -9.2367118 -1.6435844e-05 -4.2749657e-06 2.0957201e-07 -4.524214e-05 -9.2367118 0 192800 -9.2367118 -9.2367118 -1.3796952e-05 -1.0403084e-05 -4.0821677e-05 9.8339045e-06 -9.2367118 0 192851 -9.2367118 -9.2367118 2.1762279e-06 3.1905237e-06 3.3606265e-06 -2.2466443e-08 -9.2367118 0 Loop time of 2.55825 on 1 procs for 675 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23666770621 -9.23671181982 -9.23671181982 Force two-norm initial, final = 0.0260613 1.56996e-08 Force max component initial, final = 0.0254639 8.93644e-09 Final line search alpha, max atom move = 1 8.93644e-09 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.45 | 2.45 | 2.45 | 0.0 | 95.77 Neigh | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 0.09 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 0.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.08534 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192851 -9.2360129 -9.2360129 1.5121109 -0.43303889 0.044875815 4.9244959 -9.2360129 0 192900 -9.2360245 -9.2360245 0.40741576 0.75566281 0.32440347 0.14218098 -9.2360245 0 193000 -9.2360248 -9.2360248 -0.0055456029 -0.003906822 -0.0036334393 -0.0090965474 -9.2360248 0 193100 -9.2360248 -9.2360248 -0.0084697607 -0.014356741 -0.017460649 0.006408108 -9.2360248 0 193154 -9.2360248 -9.2360248 0.00024127003 0.00063395302 0.00047800014 -0.00038814307 -9.2360248 0 Loop time of 0.62527 on 1 procs for 303 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23601292571 -9.23602479067 -9.23602479067 Force two-norm initial, final = 0.0133999 2.42039e-06 Force max component initial, final = 0.0130952 1.68594e-06 Final line search alpha, max atom move = 1 1.68594e-06 Iterations, force evaluations = 303 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58957 | 0.58957 | 0.58957 | 0.0 | 94.29 Neigh | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.25 Comm | 0.0083563 | 0.0083563 | 0.0083563 | 0.0 | 1.34 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.02532 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193154 -9.2359654 -9.2359654 0.1300922 -0.012689526 -0.019197143 0.42216326 -9.2359654 0 193200 -9.2359655 -9.2359655 -0.0034919735 -0.0064783749 -0.0044648117 0.00046726615 -9.2359655 0 193300 -9.2359655 -9.2359655 2.3105731e-05 0.0002922692 0.00022288597 -0.00044583798 -9.2359655 0 193385 -9.2359655 -9.2359655 2.9415759e-05 4.930713e-05 9.3113902e-05 -5.4173755e-05 -9.2359655 0 Loop time of 0.659342 on 1 procs for 231 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 = -9.23596541253 -9.23596550169 -9.23596550169 Force two-norm initial, final = 0.00114627 3.15899e-07 Force max component initial, final = 0.0011227 2.47629e-07 Final line search alpha, max atom move = 1 2.47629e-07 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61523 | 0.61523 | 0.61523 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070033 | 0.0070033 | 0.0070033 | 0.0 | 1.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.06 Other | | 0.03669 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193385 -9.2365249 -9.2365249 -1.2147165 0.39329776 -0.082671446 -3.954776 -9.2365249 0 193400 -9.2365312 -9.2365312 -0.21274415 -0.069671794 -0.31607851 -0.25248215 -9.2365312 0 193500 -9.2365325 -9.2365325 0.017526577 -0.14501347 0.056049488 0.14154371 -9.2365325 0 193600 -9.2365328 -9.2365328 0.002565999 -0.0097916905 0.036241185 -0.018751497 -9.2365328 0 193700 -9.2365328 -9.2365328 -0.01298497 -0.00689265 -0.013332451 -0.01872981 -9.2365328 0 193800 -9.2365328 -9.2365328 -0.00048963624 0.0003952269 -0.0013274657 -0.00053666992 -9.2365328 0 193900 -9.2365328 -9.2365328 -0.0019501392 -0.001732352 -0.0035633502 -0.0005547155 -9.2365328 0 194000 -9.2365328 -9.2365328 -1.1772469e-05 -2.3571068e-05 -1.0400855e-05 -1.345483e-06 -9.2365328 0 194054 -9.2365328 -9.2365328 2.9614798e-05 5.3572801e-08 6.0660738e-05 2.8130083e-05 -9.2365328 0 Loop time of 1.67438 on 1 procs for 669 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23652486535 -9.23653279504 -9.23653279504 Force two-norm initial, final = 0.0107739 1.79505e-07 Force max component initial, final = 0.0105174 1.61313e-07 Final line search alpha, max atom move = 1 1.61313e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 94.09 Neigh | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 1.12 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.06 Other | | 0.07817 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194054 -9.2377009 -9.2377009 -2.5356743 0.76941668 -0.14340418 -8.2330354 -9.2377009 0 194100 -9.2377331 -9.2377331 0.36915001 0.73297584 0.37518847 -0.00071428315 -9.2377331 0 194200 -9.2377354 -9.2377354 0.29399606 0.35412297 0.14087416 0.38699106 -9.2377354 0 194300 -9.2377359 -9.2377359 -0.12236699 -0.10583588 -0.069717099 -0.19154799 -9.2377359 0 194400 -9.237736 -9.237736 0.0071246057 -0.037727478 0.020533253 0.038568042 -9.237736 0 194500 -9.237736 -9.237736 0.002903127 0.0033397953 0.00095586742 0.0044137184 -9.237736 0 194600 -9.237736 -9.237736 0.00057971828 -0.00039727325 0.0015571947 0.00057923338 -9.237736 0 194700 -9.237736 -9.237736 1.4611773e-06 8.2570127e-06 -3.302806e-06 -5.7067493e-07 -9.237736 0 194725 -9.237736 -9.237736 -1.0087642e-05 -2.5416967e-05 -1.3265893e-05 8.4199353e-06 -9.237736 0 Loop time of 1.57197 on 1 procs for 671 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23770094226 -9.23773598434 -9.23773598434 Force two-norm initial, final = 0.0224155 8.05906e-08 Force max component initial, final = 0.0218937 6.75803e-08 Final line search alpha, max atom move = 1 6.75803e-08 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 94.89 Neigh | 0.0033212 | 0.0033212 | 0.0033212 | 0.0 | 0.21 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 1.20 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.05702 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 194725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194725 -9.2395129 -9.2395129 -3.8453762 1.0978032 -0.20035567 -12.433576 -9.2395129 0 194800 -9.2395895 -9.2395895 0.38607818 -0.36014593 0.85782288 0.66055758 -9.2395895 0 194900 -9.2395924 -9.2395924 0.12356508 0.41454213 0.035928772 -0.079775643 -9.2395924 0 195000 -9.2395933 -9.2395933 0.061603378 0.29950558 -0.084203775 -0.030491668 -9.2395933 0 195100 -9.2395943 -9.2395943 0.11423879 0.28658629 -0.18454562 0.24067569 -9.2395943 0 195200 -9.2395944 -9.2395944 0.00087864836 0.00075730221 0.00089206679 0.00098657608 -9.2395944 0 195264 -9.2395944 -9.2395944 4.2045359e-07 2.8492291e-05 -2.2532344e-05 -4.698586e-06 -9.2395944 0 Loop time of 2.05541 on 1 procs for 539 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23951285489 -9.2395943929 -9.2395943929 Force two-norm initial, final = 0.0338358 2.54442e-07 Force max component initial, final = 0.0330596 7.57414e-08 Final line search alpha, max atom move = 1 7.57414e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.955 | 1.955 | 1.955 | 0.0 | 95.11 Neigh | 0.0040543 | 0.0040543 | 0.0040543 | 0.0 | 0.20 Comm | 0.032289 | 0.032289 | 0.032289 | 0.0 | 1.57 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.06323 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 195264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195264 -9.2419883 -9.2419883 -5.1531028 1.3593373 -0.25074799 -16.567898 -9.2419883 0 195300 -9.2421289 -9.2421289 -0.091727876 0.083674956 -0.26103116 -0.097827425 -9.2421289 0 195400 -9.2421361 -9.2421361 -0.013924203 -0.025671521 -0.024782711 0.0086816233 -9.2421361 0 195500 -9.2421361 -9.2421361 0.03304276 0.06554257 0.068589094 -0.035003385 -9.2421361 0 195600 -9.2421361 -9.2421361 -0.00026736665 -0.00043846992 -0.00043631922 7.2689197e-05 -9.2421361 0 195626 -9.2421361 -9.2421361 8.038533e-05 0.00011125961 1.8009605e-05 0.00011188677 -9.2421361 0 Loop time of 1.25253 on 1 procs for 362 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2419883179 -9.24213612827 -9.24213612827 Force two-norm initial, final = 0.0450625 1.09454e-06 Force max component initial, final = 0.0440434 2.97434e-07 Final line search alpha, max atom move = 1 2.97434e-07 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 96.50 Neigh | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.25 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 0.80 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.04 Other | | 0.03021 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 195626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195626 -9.2451643 -9.2451643 -5.8427618 2.3389525 -0.18007796 -19.68716 -9.2451643 0 195700 -9.2453915 -9.2453915 0.0072089474 0.41244326 0.2412638 -0.63208023 -9.2453915 0 195800 -9.2453953 -9.2453953 0.29437704 0.29170455 0.20491776 0.38650881 -9.2453953 0 195900 -9.2453954 -9.2453954 0.00018153938 -0.076220673 0.036598206 0.040167085 -9.2453954 0 196000 -9.2453954 -9.2453954 -3.1248127e-05 -0.00010313622 -0.00060685634 0.00061624818 -9.2453954 0 196100 -9.2453954 -9.2453954 0.00051127212 0.0022707958 0.001817039 -0.0025540184 -9.2453954 0 196200 -9.2453954 -9.2453954 -0.00043551806 8.1474298e-05 -0.00029404566 -0.0010939828 -9.2453954 0 196242 -9.2453954 -9.2453954 -0.00054718 -0.00060991922 -0.00052230911 -0.00050931168 -9.2453954 0 Loop time of 1.30523 on 1 procs for 616 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24516427001 -9.24539544815 -9.24539544815 Force two-norm initial, final = 0.053804 2.5425e-06 Force max component initial, final = 0.0523213 1.62034e-06 Final line search alpha, max atom move = 1 1.62034e-06 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2315 | 1.2315 | 1.2315 | 0.0 | 94.35 Neigh | 0.0041888 | 0.0041888 | 0.0041888 | 0.0 | 0.32 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 1.29 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.05182 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 196242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196242 -9.249105 -9.249105 -7.1772439 2.3805226 -0.20546989 -23.706785 -9.249105 0 196300 -9.2494248 -9.2494248 -0.14768464 -0.14443124 -0.11902736 -0.17959532 -9.2494248 0 196400 -9.2494306 -9.2494306 0.16098932 0.44561535 -0.19492776 0.23228037 -9.2494306 0 196500 -9.2494318 -9.2494318 -0.1341858 -0.22954436 -0.076216522 -0.096796532 -9.2494318 0 196600 -9.2494323 -9.2494323 0.0029902478 0.013529298 -0.0018386797 -0.0027198755 -9.2494323 0 196700 -9.2494326 -9.2494326 -0.012047945 -0.0083800614 -0.013182263 -0.014581512 -9.2494326 0 196800 -9.2494326 -9.2494326 -0.0028125894 -0.011587844 -0.0086749666 0.011825042 -9.2494326 0 196900 -9.2494326 -9.2494326 0.0062121987 0.0030827122 0.0062345743 0.0093193095 -9.2494326 0 197000 -9.2494326 -9.2494326 -0.0003620295 -0.00059988598 -0.0015589931 0.0010727906 -9.2494326 0 197100 -9.2494326 -9.2494326 3.607899e-06 1.5466463e-05 2.3113896e-07 -4.8739045e-06 -9.2494326 0 197200 -9.2494326 -9.2494326 5.4436172e-08 -1.4037093e-07 -2.3411435e-07 5.377938e-07 -9.2494326 0 197300 -9.2494326 -9.2494326 -2.185396e-08 -2.0687953e-08 -2.3403107e-08 -2.1470819e-08 -9.2494326 0 197400 -9.2494326 -9.2494326 -7.8957066e-09 1.8565892e-08 -2.8590188e-08 -1.3662823e-08 -9.2494326 0 197432 -9.2494326 -9.2494326 6.6155564e-09 7.3056861e-09 6.2046541e-09 6.336329e-09 -9.2494326 0 Loop time of 3.58844 on 1 procs for 1190 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24910503215 -9.2494325754 -9.2494325754 Force two-norm initial, final = 0.0646461 3.29944e-11 Force max component initial, final = 0.0629826 1.94006e-11 Final line search alpha, max atom move = 1 1.94006e-11 Iterations, force evaluations = 1190 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3857 | 3.3857 | 3.3857 | 0.0 | 94.35 Neigh | 0.0072708 | 0.0072708 | 0.0072708 | 0.0 | 0.20 Comm | 0.069209 | 0.069209 | 0.069209 | 0.0 | 1.93 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.04 Other | | 0.1245 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 197432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197432 -9.2537907 -9.2537907 -9.065828 1.4510556 -0.29924486 -28.349295 -9.2537907 0 197500 -9.2542465 -9.2542465 0.16190294 0.8573251 0.33206309 -0.70367937 -9.2542465 0 197600 -9.2542521 -9.2542521 -0.23765499 -0.42038274 0.17545368 -0.46803591 -9.2542521 0 197700 -9.2542526 -9.2542526 -0.12533254 -0.27221528 -0.034683187 -0.069099145 -9.2542526 0 197800 -9.2542535 -9.2542535 0.040600612 0.018833891 0.1234447 -0.020476759 -9.2542535 0 197900 -9.2542536 -9.2542536 -0.060662696 -0.080776558 -0.019048932 -0.082162598 -9.2542536 0 198000 -9.2542536 -9.2542536 -0.00023994177 0.00084597801 -0.0081776632 0.0066118599 -9.2542536 0 198100 -9.2542536 -9.2542536 0.00079497789 0.0012527661 0.0010483864 8.3781197e-05 -9.2542536 0 198136 -9.2542536 -9.2542536 -5.5217727e-05 -0.00063327238 0.00027164082 0.00019597838 -9.2542536 0 Loop time of 1.9108 on 1 procs for 704 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 = -9.25379067701 -9.25425359386 -9.25425359386 Force two-norm initial, final = 0.076945 2.24302e-06 Force max component initial, final = 0.0752876 1.6809e-06 Final line search alpha, max atom move = 1 1.6809e-06 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7981 | 1.7981 | 1.7981 | 0.0 | 94.10 Neigh | 0.015713 | 0.015713 | 0.015713 | 0.0 | 0.82 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 1.94 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.05899 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 198136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198136 -9.259284 -9.259284 -9.3713825 2.6502896 0.0048221019 -30.769259 -9.259284 0 198200 -9.2598582 -9.2598582 -0.83234777 1.0170818 -4.4422358 0.92811067 -9.2598582 0 198300 -9.2598744 -9.2598744 0.0065235425 -0.011805502 0.015630176 0.015745954 -9.2598744 0 198400 -9.2598745 -9.2598745 0.0021399268 0.005179558 -0.002860689 0.0041009115 -9.2598745 0 198500 -9.2598745 -9.2598745 -0.0068833862 -0.009263471 -0.0043304358 -0.0070562519 -9.2598745 0 198600 -9.2598745 -9.2598745 -0.0011069357 -0.0018274793 -0.0006848431 -0.00080848468 -9.2598745 0 198659 -9.2598745 -9.2598745 -5.493361e-06 7.5438895e-05 -9.5444903e-05 3.5259258e-06 -9.2598745 0 Loop time of 1.46274 on 1 procs for 523 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 = -9.25928402085 -9.25987449971 -9.25987449971 Force two-norm initial, final = 0.0837761 3.25332e-07 Force max component initial, final = 0.0816761 2.53241e-07 Final line search alpha, max atom move = 1 2.53241e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 91.75 Neigh | 0.022986 | 0.022986 | 0.022986 | 0.0 | 1.57 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 1.90 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.06898 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 198659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198659 -9.2655892 -9.2655892 -11.751662 -0.30494485 -0.094665442 -34.855377 -9.2655892 0 198700 -9.2662754 -9.2662754 -0.61639063 2.7913368 -1.8962151 -2.7442936 -9.2662754 0 198800 -9.2663218 -9.2663218 0.046594228 -0.11557214 0.086092321 0.1692625 -9.2663218 0 198900 -9.266322 -9.266322 -0.015742731 0.00053005866 -0.022115747 -0.025642505 -9.266322 0 199000 -9.266322 -9.266322 0.00044949751 0.00084996104 0.00055948005 -6.0948576e-05 -9.266322 0 199100 -9.266322 -9.266322 0.00039106965 0.00038691549 -0.00026208069 0.0010483741 -9.266322 0 199119 -9.266322 -9.266322 -0.0011042822 -0.00013313915 -0.0012955952 -0.0018841122 -9.266322 0 Loop time of 0.962885 on 1 procs for 460 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26558917209 -9.26632197536 -9.26632197536 Force two-norm initial, final = 0.0944818 6.12503e-06 Force max component initial, final = 0.0924752 4.99883e-06 Final line search alpha, max atom move = 1 4.99883e-06 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90325 | 0.90325 | 0.90325 | 0.0 | 93.81 Neigh | 0.011068 | 0.011068 | 0.011068 | 0.0 | 1.15 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 1.27 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.04 Other | | 0.03581 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 199119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199119 -9.2725899 -9.2725899 -12.614276 -1.2243223 0.20312676 -36.821632 -9.2725899 0 199200 -9.2734074 -9.2734074 0.15407619 0.28549684 -0.36619284 0.54292457 -9.2734074 0 199300 -9.2734199 -9.2734199 -0.022171312 -0.059594494 -0.059326568 0.052407127 -9.2734199 0 199400 -9.27342 -9.27342 -0.087652048 -0.023959416 -0.12364752 -0.1153492 -9.27342 0 199500 -9.2734201 -9.2734201 0.029020079 0.028406819 0.050677051 0.0079763665 -9.2734201 0 199600 -9.2734201 -9.2734201 1.696212e-05 -0.00032964508 -0.00092719276 0.0013077242 -9.2734201 0 199700 -9.2734201 -9.2734201 -1.4171956e-05 -1.2082941e-05 -2.7545539e-05 -2.8873889e-06 -9.2734201 0 199800 -9.2734201 -9.2734201 -5.6853283e-07 -9.7460566e-07 2.370247e-06 -3.1012398e-06 -9.2734201 0 199823 -9.2734201 -9.2734201 -4.6621755e-08 -1.2559745e-07 -1.2789452e-07 1.136267e-07 -9.2734201 0 Loop time of 1.81658 on 1 procs for 704 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27258994321 -9.27342008558 -9.27342008558 Force two-norm initial, final = 0.0998637 8.67758e-10 Force max component initial, final = 0.0976333 3.3893e-10 Final line search alpha, max atom move = 0.5 1.69465e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 94.17 Neigh | 0.013209 | 0.013209 | 0.013209 | 0.0 | 0.73 Comm | 0.020274 | 0.020274 | 0.020274 | 0.0 | 1.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.04 Other | | 0.07152 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 199823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199823 -9.2799072 -9.2799072 -12.855797 -2.0043946 0.29516629 -36.858162 -9.2799072 0 199900 -9.2807493 -9.2807493 -0.1140466 -0.14448251 -0.15470158 -0.042955695 -9.2807493 0 200000 -9.2807539 -9.2807539 -0.30710641 -0.39410807 -0.31666092 -0.21055025 -9.2807539 0 200100 -9.2807541 -9.2807541 0.015079766 0.013038979 0.015838016 0.016362302 -9.2807541 0 200200 -9.2807541 -9.2807541 -0.0012908417 0.013151643 -0.0043704171 -0.012653751 -9.2807541 0 200300 -9.2807542 -9.2807542 -0.018733114 -0.013787984 -0.025742852 -0.016668507 -9.2807542 0 200400 -9.2807542 -9.2807542 0.003963443 0.000491197 0.0026062572 0.0087928748 -9.2807542 0 200500 -9.2807542 -9.2807542 0.00027753046 0.0023718184 -0.0014119691 -0.00012725796 -9.2807542 0 200600 -9.2807542 -9.2807542 1.3093185e-05 -0.00017335657 -0.00029333085 0.00050596697 -9.2807542 0 200700 -9.2807542 -9.2807542 -0.00031076488 -0.0003745254 -0.00042269778 -0.00013507145 -9.2807542 0 200795 -9.2807542 -9.2807542 3.6683026e-06 5.1626399e-06 5.3133933e-06 5.2887475e-07 -9.2807542 0 Loop time of 2.74945 on 1 procs for 972 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 = -9.27990724987 -9.28075415584 -9.28075415584 Force two-norm initial, final = 0.100067 2.14473e-08 Force max component initial, final = 0.0976718 1.40726e-08 Final line search alpha, max atom move = 1 1.40726e-08 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5621 | 2.5621 | 2.5621 | 0.0 | 93.19 Neigh | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.61 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 2.19 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.04 Other | | 0.1091 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 200795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200795 -9.2869862 -9.2869862 -11.561125 -2.6071037 1.8760674 -33.95234 -9.2869862 0 200800 -9.2874615 -9.2874615 8.6179719 16.499527 14.901113 -5.5467238 -9.2874615 0 200900 -9.2877107 -9.2877107 0.083046852 -0.058312369 0.41592843 -0.1084755 -9.2877107 0 201000 -9.2877123 -9.2877123 -0.022953097 -0.010917846 -0.059044857 0.0011034123 -9.2877123 0 201100 -9.2877124 -9.2877124 0.00034794405 0.0042084451 -0.0082486836 0.0050840706 -9.2877124 0 201200 -9.2877124 -9.2877124 -0.0010191672 -0.00034456963 -0.00169378 -0.001019152 -9.2877124 0 201300 -9.2877124 -9.2877124 -0.00055544177 0.00061496143 -0.0017788805 -0.00050240624 -9.2877124 0 201400 -9.2877124 -9.2877124 1.167613e-05 0.00080199452 -0.00077625788 9.2917493e-06 -9.2877124 0 201409 -9.2877124 -9.2877124 -0.00093872018 -0.0007164096 -0.00063696927 -0.0014627817 -9.2877124 0 Loop time of 2.61333 on 1 procs for 614 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28698621823 -9.28771244267 -9.28771244267 Force two-norm initial, final = 0.0924544 4.66228e-06 Force max component initial, final = 0.089919 3.87443e-06 Final line search alpha, max atom move = 1 3.87443e-06 Iterations, force evaluations = 614 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5269 | 2.5269 | 2.5269 | 0.0 | 96.69 Neigh | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.64 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.03 Other | | 0.051 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201409 -9.2929328 -9.2929328 -9.8590043 -5.0028611 3.125157 -27.699309 -9.2929328 0 201500 -9.2934133 -9.2934133 -0.21476993 -0.15126748 -0.23638484 -0.25665747 -9.2934133 0 201600 -9.2934196 -9.2934196 -0.20238218 -0.26793976 -0.16058047 -0.17862632 -9.2934196 0 201700 -9.2934197 -9.2934197 -0.036791305 -0.045763041 0.059724968 -0.12433584 -9.2934197 0 201800 -9.2934197 -9.2934197 0.0085326338 0.016294158 0.010153397 -0.00084965336 -9.2934197 0 201900 -9.2934197 -9.2934197 0.0012913705 0.0044286419 -0.0034886516 0.0029341212 -9.2934197 0 201976 -9.2934197 -9.2934197 4.5592049e-05 -6.1122393e-05 0.00015387975 4.4018787e-05 -9.2934197 0 Loop time of 1.9647 on 1 procs for 567 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29293276715 -9.29341970806 -9.29341970806 Force two-norm initial, final = 0.0767303 4.55121e-07 Force max component initial, final = 0.0733217 4.07121e-07 Final line search alpha, max atom move = 1 4.07121e-07 Iterations, force evaluations = 567 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8599 | 1.8599 | 1.8599 | 0.0 | 94.67 Neigh | 0.013765 | 0.013765 | 0.013765 | 0.0 | 0.70 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 1.44 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.03 Other | | 0.06213 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 34 Dangerous builds = 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 : 201976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201976 -9.2968372 -9.2968372 -6.4310235 -6.5591491 4.8810834 -17.615005 -9.2968372 0 202000 -9.2970099 -9.2970099 0.52793452 0.4284723 0.5224016 0.63292965 -9.2970099 0 202100 -9.2970283 -9.2970283 -0.014568198 0.080593653 -0.053254859 -0.071043388 -9.2970283 0 202200 -9.2970284 -9.2970284 0.038863669 0.013477382 0.042355223 0.060758403 -9.2970284 0 202300 -9.2970284 -9.2970284 -0.00093599011 0.0038418045 -0.0014242483 -0.0052255266 -9.2970284 0 202400 -9.2970284 -9.2970284 0.00020140653 3.3709308e-05 6.279331e-05 0.00050771697 -9.2970284 0 202500 -9.2970284 -9.2970284 6.7986645e-05 7.8155172e-05 8.0727003e-05 4.5077761e-05 -9.2970284 0 202513 -9.2970284 -9.2970284 -6.1380388e-05 -0.00010799201 -0.00013815676 6.2007598e-05 -9.2970284 0 Loop time of 2.05977 on 1 procs for 537 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29683724348 -9.29702842949 -9.29702842949 Force two-norm initial, final = 0.052452 5.0485e-07 Force max component initial, final = 0.0466077 3.65409e-07 Final line search alpha, max atom move = 1 3.65409e-07 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9739 | 1.9739 | 1.9739 | 0.0 | 95.83 Neigh | 0.0071526 | 0.0071526 | 0.0071526 | 0.0 | 0.35 Comm | 0.015928 | 0.015928 | 0.015928 | 0.0 | 0.77 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.06199 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 202513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202513 -9.2980383 -9.2980383 -1.949747 -7.5353746 6.6294242 -4.9432905 -9.2980383 0 202600 -9.298056 -9.298056 -0.012611609 -0.0067706856 -0.0093227609 -0.02174138 -9.298056 0 202700 -9.298056 -9.298056 0.0058841951 0.0066401861 0.0045719473 0.0064404518 -9.298056 0 202800 -9.298056 -9.298056 -9.7549792e-05 -0.00012649505 -0.00029855592 0.00013240159 -9.298056 0 202868 -9.298056 -9.298056 -8.4966597e-09 2.5424581e-08 1.9374331e-07 -2.4465787e-07 -9.298056 0 Loop time of 0.835394 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 = -9.29803830906 -9.29805597061 -9.29805597061 Force two-norm initial, final = 0.0297438 2.22762e-08 Force max component initial, final = 0.0199331 5.12338e-09 Final line search alpha, max atom move = 0.5 2.56169e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78957 | 0.78957 | 0.78957 | 0.0 | 94.51 Neigh | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.27 Comm | 0.010357 | 0.010357 | 0.010357 | 0.0 | 1.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.03268 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 202868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202868 -9.2967002 -9.2967002 2.438106 -7.7529286 7.8847498 7.1824969 -9.2967002 0 202900 -9.2967324 -9.2967324 0.011519183 -0.13180412 0.085576121 0.080785547 -9.2967324 0 203000 -9.2967336 -9.2967336 -0.067636355 -0.03644868 -0.12454283 -0.041917559 -9.2967336 0 203100 -9.2967337 -9.2967337 -0.037812235 -0.050656856 -0.072772033 0.0099921829 -9.2967337 0 203200 -9.2967337 -9.2967337 -0.010572341 -0.017286554 -0.021739181 0.0073087134 -9.2967337 0 203300 -9.2967337 -9.2967337 -0.00058383722 -0.0013185216 -0.00041474723 -1.8242826e-05 -9.2967337 0 203400 -9.2967337 -9.2967337 -4.1541742e-07 1.8960988e-06 -7.7880105e-06 4.6456594e-06 -9.2967337 0 203500 -9.2967337 -9.2967337 -4.4030403e-06 -6.7291879e-06 -6.5736288e-06 9.3695632e-08 -9.2967337 0 203574 -9.2967337 -9.2967337 -8.8658407e-11 1.9686638e-10 -1.5227419e-09 1.0599003e-09 -9.2967337 0 Loop time of 2.00076 on 1 procs for 706 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29670023307 -9.29673373363 -9.29673373363 Force two-norm initial, final = 0.0351474 2.87998e-10 Force max component initial, final = 0.0208558 6.04654e-11 Final line search alpha, max atom move = 0.5 3.02327e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 94.87 Neigh | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 1.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.08053 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203574 -9.2933708 -9.2933708 6.2916904 1.2731913 0.35334663 17.248533 -9.2933708 0 203600 -9.2935155 -9.2935155 -1.1598667 -1.7693214 -1.4370943 -0.2731845 -9.2935155 0 203700 -9.2935315 -9.2935315 0.097125385 0.16873043 -0.016495771 0.1391415 -9.2935315 0 203800 -9.2935316 -9.2935316 -0.05345235 0.0016114665 -0.07488206 -0.087086456 -9.2935316 0 203900 -9.2935317 -9.2935317 0.013649886 0.011345491 0.015738495 0.013865673 -9.2935317 0 204000 -9.2935317 -9.2935317 0.0088505827 -0.0034420719 -0.0025796321 0.032573452 -9.2935317 0 204100 -9.2935317 -9.2935317 0.0067896668 0.008765486 0.0087618278 0.0028416866 -9.2935317 0 204200 -9.2935317 -9.2935317 -0.00030430037 0.00066161556 0.00093444155 -0.0025089582 -9.2935317 0 204288 -9.2935317 -9.2935317 -1.3446801e-05 -3.1227092e-05 -5.5132931e-06 -3.6000182e-06 -9.2935317 0 Loop time of 3.28758 on 1 procs for 714 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29337080417 -9.29353168603 -9.29353168603 Force two-norm initial, final = 0.0469258 5.46321e-07 Force max component initial, final = 0.0456276 1.32926e-07 Final line search alpha, max atom move = 0.5 6.6463e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.123 | 3.123 | 3.123 | 0.0 | 94.99 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 0.42 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.63 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.03 Other | | 0.1288 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204288 -9.2899284 -9.2899284 6.9831993 -5.7263623 7.4872759 19.188684 -9.2899284 0 204300 -9.290089 -9.290089 -0.73370731 -1.0076454 -0.21630131 -0.97717524 -9.290089 0 204400 -9.2901346 -9.2901346 -0.067797963 -0.90086176 0.57448905 0.12297883 -9.2901346 0 204500 -9.2901379 -9.2901379 -0.2088849 -0.42621718 -0.04259797 -0.15783955 -9.2901379 0 204600 -9.2901382 -9.2901382 -0.059672459 -0.01906114 -0.10473036 -0.055225878 -9.2901382 0 204700 -9.2901383 -9.2901383 0.010784157 -0.010951193 0.015835458 0.027468207 -9.2901383 0 204800 -9.2901383 -9.2901383 5.9178463e-05 -9.3483779e-05 -7.5780732e-05 0.0003467999 -9.2901383 0 204894 -9.2901383 -9.2901383 8.4270901e-05 0.00010702184 7.1484e-05 7.4306859e-05 -9.2901383 0 Loop time of 2.7619 on 1 procs for 606 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28992837664 -9.29013832667 -9.29013832667 Force two-norm initial, final = 0.0577206 4.76258e-07 Force max component initial, final = 0.050771 2.833e-07 Final line search alpha, max atom move = 1 2.833e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6289 | 2.6289 | 2.6289 | 0.0 | 95.18 Neigh | 0.0037465 | 0.0037465 | 0.0037465 | 0.0 | 0.14 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 1.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.03 Other | | 0.08494 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 204894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204894 -9.2859508 -9.2859508 7.8480935 -5.8154142 7.0148879 22.344807 -9.2859508 0 204900 -9.2861249 -9.2861249 -3.5578492 -10.371085 1.4399511 -1.7424135 -9.2861249 0 205000 -9.2862074 -9.2862074 0.74322969 0.026995261 1.1283382 1.0743556 -9.2862074 0 205100 -9.286211 -9.286211 0.062921548 0.0089557853 -0.088286353 0.26809521 -9.286211 0 205200 -9.2862112 -9.2862112 -0.036713057 -0.0022416069 -0.1013884 -0.0065091668 -9.2862112 0 205300 -9.2862113 -9.2862113 -0.0058395664 -0.0053785046 -0.0042613682 -0.0078788264 -9.2862113 0 205400 -9.2862113 -9.2862113 0.020168491 0.016251558 0.025926502 0.018327412 -9.2862113 0 205500 -9.2862113 -9.2862113 -0.00017941441 2.9761701e-06 -8.0912148e-05 -0.00046030726 -9.2862113 0 205533 -9.2862113 -9.2862113 -2.0220372e-05 -3.4332484e-05 -4.4313052e-05 1.7984419e-05 -9.2862113 0 Loop time of 2.80031 on 1 procs for 639 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28595075676 -9.28621130563 -9.28621130563 Force two-norm initial, final = 0.06523 2.35013e-07 Force max component initial, final = 0.0591382 1.17301e-07 Final line search alpha, max atom move = 1 1.17301e-07 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6535 | 2.6535 | 2.6535 | 0.0 | 94.76 Neigh | 0.0073063 | 0.0073063 | 0.0073063 | 0.0 | 0.26 Comm | 0.064532 | 0.064532 | 0.064532 | 0.0 | 2.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Other | | 0.07386 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 205533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205533 -9.2820615 -9.2820615 7.843058 -4.9345707 6.1624443 22.3013 -9.2820615 0 205600 -9.2823126 -9.2823126 -0.011039489 0.20392067 -0.35068976 0.11365063 -9.2823126 0 205700 -9.2823164 -9.2823164 -0.07873874 -0.45685842 0.07040772 0.15023448 -9.2823164 0 205800 -9.2823165 -9.2823165 0.0054415941 0.0059098321 0.0095662045 0.00084874561 -9.2823165 0 205900 -9.2823165 -9.2823165 -2.4810788e-05 0.0042656921 -0.0013755769 -0.0029645475 -9.2823165 0 205999 -9.2823165 -9.2823165 -0.00012128868 -0.00011801079 -0.00010303036 -0.00014282488 -9.2823165 0 Loop time of 1.44454 on 1 procs for 466 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28206150279 -9.28231651557 -9.28231651557 Force two-norm initial, final = 0.0639902 1.21917e-06 Force max component initial, final = 0.0590397 3.78091e-07 Final line search alpha, max atom move = 1 3.78091e-07 Iterations, force evaluations = 466 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 93.48 Neigh | 0.0074103 | 0.0074103 | 0.0074103 | 0.0 | 0.51 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 2.13 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.05534 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 205999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205999 -9.2786207 -9.2786207 7.0324305 -4.0017533 5.1018226 19.997222 -9.2786207 0 206000 -9.2786311 -9.2786311 -4.3292915 -6.4708761 -3.7751138 -2.7418846 -9.2786311 0 206100 -9.2788232 -9.2788232 -0.07656032 1.0149923 0.026333011 -1.2710063 -9.2788232 0 206200 -9.2788243 -9.2788243 2.5683363e-06 0.034890593 -0.049795532 0.014912644 -9.2788243 0 206300 -9.2788244 -9.2788244 0.017602938 0.0027100745 0.041982347 0.008116394 -9.2788244 0 206400 -9.2788245 -9.2788245 -0.0057874784 -0.011421267 -0.00086013391 -0.0050810339 -9.2788245 0 206500 -9.2788245 -9.2788245 0.0014322566 -0.00019510883 0.0025892786 0.0019026001 -9.2788245 0 206600 -9.2788245 -9.2788245 0.00051855844 0.0022671961 -0.00094954081 0.00023802007 -9.2788245 0 206606 -9.2788245 -9.2788245 -8.6228586e-05 -0.0010537788 0.00028227317 0.00051281986 -9.2788245 0 Loop time of 1.67312 on 1 procs for 607 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27862071667 -9.27882445238 -9.27882445238 Force two-norm initial, final = 0.056878 3.30407e-06 Force max component initial, final = 0.0529553 2.79152e-06 Final line search alpha, max atom move = 1 2.79152e-06 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 92.92 Neigh | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.14 Comm | 0.062215 | 0.062215 | 0.062215 | 0.0 | 3.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.05308 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206606 -9.2758275 -9.2758275 5.4352716 -3.6227328 3.6667959 16.261752 -9.2758275 0 206700 -9.2759616 -9.2759616 0.032679983 0.17837195 0.027211502 -0.1075435 -9.2759616 0 206800 -9.2759622 -9.2759622 0.0067066175 -0.015098333 0.035929666 -0.00071148075 -9.2759622 0 206900 -9.2759623 -9.2759623 0.013681876 0.062263614 0.0078937877 -0.029111773 -9.2759623 0 207000 -9.2759624 -9.2759624 -0.0045603648 -0.0055418698 -0.0034981402 -0.0046410845 -9.2759624 0 207100 -9.2759624 -9.2759624 0.010807579 0.010926069 0.012918465 0.0085782026 -9.2759624 0 207200 -9.2759624 -9.2759624 -0.0018515014 -0.0026688094 -0.0017888516 -0.001096843 -9.2759624 0 207211 -9.2759624 -9.2759624 0.00080902234 0.00085338509 0.00051471105 0.0010589709 -9.2759624 0 Loop time of 1.70252 on 1 procs for 605 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27582745867 -9.27596237486 -9.27596237486 Force two-norm initial, final = 0.0461551 4.97566e-06 Force max component initial, final = 0.0430747 2.80494e-06 Final line search alpha, max atom move = 1 2.80494e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.618 | 1.618 | 1.618 | 0.0 | 95.04 Neigh | 0.0065703 | 0.0065703 | 0.0065703 | 0.0 | 0.39 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 1.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.05783 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 207211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207211 -9.2737474 -9.2737474 4.2485269 -2.1837353 2.8362593 12.093057 -9.2737474 0 207300 -9.2738198 -9.2738198 -0.37503011 -0.43615782 -0.13714775 -0.55178474 -9.2738198 0 207400 -9.2738227 -9.2738227 -0.51180829 -0.44460172 -0.74743842 -0.34338473 -9.2738227 0 207500 -9.2738232 -9.2738232 -0.042415777 -0.081631298 -0.033619776 -0.011996256 -9.2738232 0 207600 -9.2738232 -9.2738232 -0.0016076492 0.0015803913 -0.0077573494 0.0013540105 -9.2738232 0 207700 -9.2738232 -9.2738232 -0.00011608451 -1.9565634e-05 8.0095965e-05 -0.00040878386 -9.2738232 0 207800 -9.2738232 -9.2738232 -6.5339529e-06 -2.1603844e-05 4.1990209e-07 1.5820837e-06 -9.2738232 0 207900 -9.2738232 -9.2738232 -9.0420539e-07 2.4291029e-07 -1.8142883e-06 -1.1412382e-06 -9.2738232 0 207911 -9.2738232 -9.2738232 1.5387401e-06 2.5805046e-06 -3.3277359e-06 5.3634515e-06 -9.2738232 0 Loop time of 2.14611 on 1 procs for 700 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27374740956 -9.27382324086 -9.27382324086 Force two-norm initial, final = 0.0341262 1.82121e-08 Force max component initial, final = 0.0320393 1.42099e-08 Final line search alpha, max atom move = 1 1.42099e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0394 | 2.0394 | 2.0394 | 0.0 | 95.03 Neigh | 0.0044763 | 0.0044763 | 0.0044763 | 0.0 | 0.21 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 1.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.07935 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207911 -9.2724542 -9.2724542 2.3138325 -1.4450372 1.0150627 7.3714722 -9.2724542 0 208000 -9.2724805 -9.2724805 -0.009914581 -0.10217928 -0.1470642 0.21949973 -9.2724805 0 208100 -9.2724817 -9.2724817 -0.062935942 -0.16813404 -0.18232109 0.16164731 -9.2724817 0 208200 -9.272482 -9.272482 0.064407771 0.012913674 0.11046222 0.069847416 -9.272482 0 208300 -9.2724822 -9.2724822 0.020518806 0.020362893 0.025184698 0.016008826 -9.2724822 0 208400 -9.2724823 -9.2724823 0.023009802 0.027889406 0.034685845 0.0064541545 -9.2724823 0 208500 -9.2724823 -9.2724823 0.0046928981 0.0065776924 0.0023010908 0.0051999111 -9.2724823 0 208600 -9.2724823 -9.2724823 0.0014127156 0.0011599167 0.00090782537 0.0021704048 -9.2724823 0 208700 -9.2724823 -9.2724823 0.00032644229 0.00051592135 0.00027397597 0.00018942954 -9.2724823 0 208701 -9.2724823 -9.2724823 -0.00019871152 0.00017757877 -0.00028407141 -0.00048964192 -9.2724823 0 Loop time of 2.53347 on 1 procs for 790 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27245421325 -9.27248225722 -9.27248225722 Force two-norm initial, final = 0.0205192 1.73983e-06 Force max component initial, final = 0.0195335 1.29746e-06 Final line search alpha, max atom move = 1 1.29746e-06 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3983 | 2.3983 | 2.3983 | 0.0 | 94.67 Neigh | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.12 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 0.94 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.04 Other | | 0.1068 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208701 -9.2719619 -9.2719619 0.98292686 -0.27356198 0.44075175 2.7815908 -9.2719619 0 208800 -9.2719659 -9.2719659 0.016546593 0.0047397261 -0.0053561212 0.050256173 -9.2719659 0 208900 -9.2719659 -9.2719659 0.0013685677 -0.013481562 -0.0024323851 0.02001965 -9.2719659 0 209000 -9.2719659 -9.2719659 -0.002942464 -0.0055146731 -0.0073952791 0.0040825602 -9.2719659 0 209100 -9.2719659 -9.2719659 0.0025450578 0.004834949 0.003710628 -0.00091040369 -9.2719659 0 209200 -9.2719659 -9.2719659 -8.9174246e-05 -8.7308202e-05 -2.7290368e-05 -0.00015292417 -9.2719659 0 209300 -9.2719659 -9.2719659 2.6124486e-06 -8.644334e-06 -3.198696e-06 1.9680376e-05 -9.2719659 0 209371 -9.2719659 -9.2719659 -2.2187909e-06 -5.9300795e-08 -1.8251719e-06 -4.7719001e-06 -9.2719659 0 Loop time of 2.30112 on 1 procs for 670 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 = -9.27196190667 -9.27196593986 -9.27196593986 Force two-norm initial, final = 0.00766188 1.37055e-08 Force max component initial, final = 0.00737158 1.26461e-08 Final line search alpha, max atom move = 1 1.26461e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2008 | 2.2008 | 2.2008 | 0.0 | 95.64 Neigh | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.06 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.07805 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209371 -9.272272 -9.272272 -0.6344415 0.35294336 -0.3918363 -1.8644316 -9.272272 0 209400 -9.2722738 -9.2722738 -0.0048914911 0.11304494 0.13249538 -0.2602148 -9.2722738 0 209500 -9.2722739 -9.2722739 0.00042446665 -0.00051524849 0.00047276164 0.0013158868 -9.2722739 0 209590 -9.2722739 -9.2722739 -0.00031860459 -0.0004397608 -0.00030193818 -0.00021411478 -9.2722739 0 Loop time of 0.752282 on 1 procs for 219 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 = -9.27227201627 -9.2722738951 -9.2722738951 Force two-norm initial, final = 0.00524524 1.87663e-06 Force max component initial, final = 0.00494119 1.16543e-06 Final line search alpha, max atom move = 1 1.16543e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72678 | 0.72678 | 0.72678 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059662 | 0.0059662 | 0.0059662 | 0.0 | 0.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Other | | 0.01925 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209590 -9.2733459 -9.2733459 -1.8619379 1.2840934 -0.68156521 -6.1883419 -9.2733459 0 209600 -9.2733609 -9.2733609 -0.11087988 -2.9645249 1.313411 1.3184743 -9.2733609 0 209700 -9.273366 -9.273366 0.046040299 -0.060978957 0.43533837 -0.23623852 -9.273366 0 209800 -9.2733668 -9.2733668 -0.12801147 -0.013882057 -0.18043102 -0.18972133 -9.2733668 0 209900 -9.2733669 -9.2733669 -0.0059642344 -0.014937549 -0.014675448 0.011720294 -9.2733669 0 210000 -9.2733669 -9.2733669 0.015374848 0.020938026 0.024857579 0.00032893746 -9.2733669 0 210100 -9.2733669 -9.2733669 -0.00038161663 -0.00038627715 -0.00042161544 -0.00033695731 -9.2733669 0 210104 -9.2733669 -9.2733669 -0.00030081813 7.3310979e-05 -0.00013257927 -0.0008431861 -9.2733669 0 Loop time of 1.50984 on 1 procs for 514 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2733458603 -9.27336692003 -9.27336692003 Force two-norm initial, final = 0.0172166 2.27955e-06 Force max component initial, final = 0.0164001 2.23463e-06 Final line search alpha, max atom move = 1 2.23463e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 95.10 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 0.14 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 0.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.04 Other | | 0.05719 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210104 -9.2751946 -9.2751946 -3.9589652 1.5107498 -2.7752335 -10.612412 -9.2751946 0 210200 -9.2752574 -9.2752574 0.053492396 0.11206123 0.24177796 -0.193362 -9.2752574 0 210300 -9.2752576 -9.2752576 -0.035503055 -0.048324753 -0.021902075 -0.036282336 -9.2752576 0 210400 -9.2752577 -9.2752577 -0.0034204736 0.050911556 -0.043404835 -0.017768142 -9.2752577 0 210500 -9.2752577 -9.2752577 -0.0031723154 0.00085876491 -0.00061463194 -0.0097610793 -9.2752577 0 210600 -9.2752577 -9.2752577 -0.00018498148 0.00042721356 0.00038104635 -0.0013632043 -9.2752577 0 210616 -9.2752577 -9.2752577 8.3533253e-05 7.8865807e-05 7.633157e-05 9.5402383e-05 -9.2752577 0 Loop time of 1.47064 on 1 procs for 512 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27519458824 -9.2752577466 -9.2752577466 Force two-norm initial, final = 0.0299703 4.11673e-07 Force max component initial, final = 0.0281224 2.52812e-07 Final line search alpha, max atom move = 1 2.52812e-07 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 92.86 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 1.19 Comm | 0.042827 | 0.042827 | 0.042827 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.04408 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 210616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210616 -9.2777645 -9.2777645 -4.6598255 3.2304036 -3.0436381 -14.166242 -9.2777645 0 210700 -9.2778793 -9.2778793 0.32494083 0.20201775 0.40440536 0.36839938 -9.2778793 0 210800 -9.2778795 -9.2778795 -0.099515648 -0.083778478 -0.079965124 -0.13480334 -9.2778795 0 210900 -9.2778795 -9.2778795 -0.0018934301 0.0032008543 -0.0064582956 -0.002422849 -9.2778795 0 211000 -9.2778795 -9.2778795 -0.00046971555 -0.0045634134 -0.0022035432 0.0053578099 -9.2778795 0 211100 -9.2778795 -9.2778795 2.5456241e-05 -1.0688367e-06 0.00024205397 -0.00016461641 -9.2778795 0 211108 -9.2778795 -9.2778795 -1.8312857e-05 -2.2044497e-05 -6.1641208e-05 2.8747135e-05 -9.2778795 0 Loop time of 1.60238 on 1 procs for 492 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 = -9.27776453744 -9.27787953645 -9.27787953645 Force two-norm initial, final = 0.0401749 2.07632e-07 Force max component initial, final = 0.0375336 1.63291e-07 Final line search alpha, max atom move = 1 1.63291e-07 Iterations, force evaluations = 492 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.544 | 1.544 | 1.544 | 0.0 | 96.36 Neigh | 0.00422 | 0.00422 | 0.00422 | 0.0 | 0.26 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 0.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.03 Other | | 0.03969 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211108 -9.2810107 -9.2810107 -5.4809906 4.2040292 -4.0598408 -16.58716 -9.2810107 0 211200 -9.281178 -9.281178 -0.032931738 -0.20799196 -0.026434789 0.13563154 -9.281178 0 211300 -9.2811787 -9.2811787 0.031798222 0.11420733 0.00066648792 -0.019479151 -9.2811787 0 211400 -9.2811792 -9.2811792 0.0208947 0.025418943 -0.040501843 0.077767001 -9.2811792 0 211500 -9.2811798 -9.2811798 -0.0046522777 -0.010214636 0.0015452375 -0.0052874349 -9.2811798 0 211600 -9.2811798 -9.2811798 -0.0035431845 -0.0029191687 -0.0064354151 -0.0012749696 -9.2811798 0 211700 -9.2811798 -9.2811798 0.0011929949 0.0024579328 -0.0025874839 0.0037085359 -9.2811798 0 211800 -9.2811798 -9.2811798 0.0008474715 0.00077561376 0.00064651028 0.0011202905 -9.2811798 0 211831 -9.2811798 -9.2811798 1.0417637e-05 -3.6159811e-05 6.2765335e-05 4.6473865e-06 -9.2811798 0 Loop time of 2.06792 on 1 procs for 723 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28101068211 -9.28117978823 -9.28117978823 Force two-norm initial, final = 0.0476471 3.24212e-07 Force max component initial, final = 0.0439391 1.66233e-07 Final line search alpha, max atom move = 0.5 8.31164e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9559 | 1.9559 | 1.9559 | 0.0 | 94.58 Neigh | 0.021362 | 0.021362 | 0.021362 | 0.0 | 1.03 Comm | 0.021992 | 0.021992 | 0.021992 | 0.0 | 1.06 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.05 Other | | 0.06757 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 211831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211831 -9.2847189 -9.2847189 -7.4577423 3.1753782 -5.172359 -20.376246 -9.2847189 0 211900 -9.2849523 -9.2849523 -0.29988332 -0.79689956 -0.80469702 0.70194664 -9.2849523 0 212000 -9.2849563 -9.2849563 0.01788327 0.0191173 0.015875503 0.018657006 -9.2849563 0 212100 -9.2849563 -9.2849563 0.0045532639 0.003232578 0.008160768 0.0022664457 -9.2849563 0 212200 -9.2849563 -9.2849563 0.0037923744 0.0063663203 0.0061296712 -0.0011188682 -9.2849563 0 212300 -9.2849563 -9.2849563 2.0029053e-05 2.4681581e-05 5.111692e-06 3.0293886e-05 -9.2849563 0 212314 -9.2849563 -9.2849563 1.2718294e-06 -3.3055108e-07 -5.7227105e-07 4.7183102e-06 -9.2849563 0 Loop time of 1.75973 on 1 procs for 483 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 = -9.28471885335 -9.28495631727 -9.28495631727 Force two-norm initial, final = 0.057474 1.44963e-08 Force max component initial, final = 0.0539636 1.24962e-08 Final line search alpha, max atom move = 1 1.24962e-08 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 92.52 Neigh | 0.023765 | 0.023765 | 0.023765 | 0.0 | 1.35 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 0.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 Other | | 0.09136 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 212314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212314 -9.2886421 -9.2886421 -7.0104246 4.9415734 -5.9569804 -20.015867 -9.2886421 0 212400 -9.2888841 -9.2888841 -0.075162597 -0.23027356 0.29757562 -0.29278985 -9.2888841 0 212500 -9.2888846 -9.2888846 -0.029476058 0.044710123 0.090895927 -0.22403423 -9.2888846 0 212600 -9.2888846 -9.2888846 -0.0089091396 0.00524615 -0.013672556 -0.018301013 -9.2888846 0 212700 -9.2888846 -9.2888846 9.3796707e-05 0.00058448345 -0.0016713483 0.001368255 -9.2888846 0 212800 -9.2888846 -9.2888846 0.00015653588 -0.00049407129 8.1876333e-05 0.0008818026 -9.2888846 0 212808 -9.2888846 -9.2888846 -0.00016473005 -5.7255603e-05 -0.00014021137 -0.00029672316 -9.2888846 0 Loop time of 1.80174 on 1 procs for 494 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2886420762 -9.2888846463 -9.2888846463 Force two-norm initial, final = 0.0580236 1.04937e-06 Force max component initial, final = 0.0529929 7.85634e-07 Final line search alpha, max atom move = 1 7.85634e-07 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6979 | 1.6979 | 1.6979 | 0.0 | 94.24 Neigh | 0.0081346 | 0.0081346 | 0.0081346 | 0.0 | 0.45 Comm | 0.015519 | 0.015519 | 0.015519 | 0.0 | 0.86 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.07944 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 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 : 212808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212808 -9.2921895 -9.2921895 -6.5310092 4.8573081 -6.5078225 -17.942513 -9.2921895 0 212900 -9.2923786 -9.2923786 -0.66221056 -0.062119268 -1.7174585 -0.20705391 -9.2923786 0 213000 -9.2923853 -9.2923853 0.16110391 -0.32487593 0.48949727 0.31869038 -9.2923853 0 213100 -9.2923868 -9.2923868 -0.034897312 -0.19340825 0.073903184 0.014813131 -9.2923868 0 213200 -9.2923869 -9.2923869 -0.025901393 -0.007623524 -0.045301133 -0.024779522 -9.2923869 0 213300 -9.2923869 -9.2923869 0.0052878558 0.011810339 -0.0015201053 0.005573334 -9.2923869 0 213400 -9.2923869 -9.2923869 -0.0094734607 -0.030423615 -0.001150118 0.0031533507 -9.2923869 0 213500 -9.2923869 -9.2923869 0.00092045824 0.00086906883 0.0020105408 -0.00011823492 -9.2923869 0 213600 -9.2923869 -9.2923869 -0.00017582564 -0.00013121506 0.00014430766 -0.00054056951 -9.2923869 0 213700 -9.2923869 -9.2923869 9.8695889e-05 3.2172995e-05 8.1708464e-05 0.00018220621 -9.2923869 0 213713 -9.2923869 -9.2923869 -2.5330013e-05 6.4840202e-07 1.6912856e-05 -9.3551297e-05 -9.2923869 0 Loop time of 3.28746 on 1 procs for 905 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29218949551 -9.29238692886 -9.29238692886 Force two-norm initial, final = 0.0532051 2.52426e-07 Force max component initial, final = 0.04749 2.47624e-07 Final line search alpha, max atom move = 1 2.47624e-07 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1086 | 3.1086 | 3.1086 | 0.0 | 94.56 Neigh | 0.0094039 | 0.0094039 | 0.0094039 | 0.0 | 0.29 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 0.81 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.04 Other | | 0.1415 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 213713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213713 -9.2946613 -9.2946613 -4.1628912 6.3031385 -6.7042243 -12.087588 -9.2946613 0 213800 -9.2947518 -9.2947518 -0.054289066 0.00029617319 -0.1632151 5.1728678e-05 -9.2947518 0 213900 -9.2947524 -9.2947524 -0.005299458 0.01281746 -0.035066858 0.0063510242 -9.2947524 0 214000 -9.2947525 -9.2947525 0.048975287 0.013861599 0.03263323 0.10043103 -9.2947525 0 214100 -9.2947525 -9.2947525 0.0078904108 0.025647125 -0.00049983609 -0.0014760564 -9.2947525 0 214200 -9.2947525 -9.2947525 -0.00030638992 0.00016696045 0.00029100415 -0.0013771344 -9.2947525 0 214300 -9.2947525 -9.2947525 -6.3559598e-06 -7.0882444e-06 -4.9013452e-06 -7.0782899e-06 -9.2947525 0 214400 -9.2947525 -9.2947525 -2.0930517e-07 -2.720243e-07 -3.4314661e-07 -1.2744609e-08 -9.2947525 0 214410 -9.2947525 -9.2947525 -2.420388e-08 -2.0666163e-08 -8.5363264e-08 3.3417788e-08 -9.2947525 0 Loop time of 2.75525 on 1 procs for 697 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29466131965 -9.2947525384 -9.2947525384 Force two-norm initial, final = 0.0408426 2.50557e-10 Force max component initial, final = 0.0319851 2.2588e-10 Final line search alpha, max atom move = 1 2.2588e-10 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6027 | 2.6027 | 2.6027 | 0.0 | 94.46 Neigh | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.08 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 1.30 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.03 Other | | 0.1133 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214410 -9.2951084 -9.2951084 -0.55358964 6.6763303 -6.2813105 -2.0557887 -9.2951084 0 214500 -9.2951137 -9.2951137 0.04153399 0.024771571 0.030400534 0.069429864 -9.2951137 0 214600 -9.2951139 -9.2951139 0.051108649 0.067635257 0.074892138 0.010798551 -9.2951139 0 214700 -9.2951139 -9.2951139 0.047943989 0.047846671 0.023850281 0.072135016 -9.2951139 0 214800 -9.295114 -9.295114 -0.002874323 0.035828127 -0.023199999 -0.021251097 -9.295114 0 214900 -9.295114 -9.295114 -0.001006844 -0.0012079268 -0.0035575794 0.0017449742 -9.295114 0 215000 -9.295114 -9.295114 0.001714297 0.0014915353 0.0027728719 0.00087848366 -9.295114 0 215100 -9.295114 -9.295114 -0.001960006 -0.0017917064 -0.0021375065 -0.0019508051 -9.295114 0 215183 -9.295114 -9.295114 3.9478567e-05 4.4778814e-05 7.1677573e-06 6.6489131e-05 -9.295114 0 Loop time of 2.1498 on 1 procs for 773 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29510840844 -9.29511397951 -9.29511397951 Force two-norm initial, final = 0.0248852 5.23061e-07 Force max component initial, final = 0.0176635 1.75912e-07 Final line search alpha, max atom move = 1 1.75912e-07 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0175 | 2.0175 | 2.0175 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024819 | 0.024819 | 0.024819 | 0.0 | 1.15 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.06 Other | | 0.106 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215183 -9.2928825 -9.2928825 4.2343749 6.5018968 -5.200176 11.401404 -9.2928825 0 215200 -9.2929478 -9.2929478 -0.30063078 0.25503372 -0.60882902 -0.54809703 -9.2929478 0 215300 -9.2929561 -9.2929561 -0.0060833016 -0.20359995 0.0016782487 0.1836718 -9.2929561 0 215400 -9.2929563 -9.2929563 0.0015111771 -0.00059324564 0.0034326284 0.0016941485 -9.2929563 0 215500 -9.2929563 -9.2929563 0.00056294131 0.00035883395 0.00064514672 0.00068484325 -9.2929563 0 215544 -9.2929563 -9.2929563 -3.1969421e-06 -2.2645727e-06 -1.4719185e-06 -5.8543353e-06 -9.2929563 0 Loop time of 1.2535 on 1 procs for 361 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29288246173 -9.29295625834 -9.29295625834 Force two-norm initial, final = 0.0379736 4.86638e-07 Force max component initial, final = 0.0301639 1.06516e-07 Final line search alpha, max atom move = 0.5 5.32579e-08 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 93.90 Neigh | 0.0027356 | 0.0027356 | 0.0027356 | 0.0 | 0.22 Comm | 0.011301 | 0.011301 | 0.011301 | 0.0 | 0.90 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.05 Other | | 0.0618 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 215544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215544 -9.2881488 -9.2881488 9.06913 5.7750602 -3.936785 25.369115 -9.2881488 0 215600 -9.2884782 -9.2884782 1.7720421 2.4827312 1.8349383 0.99845695 -9.2884782 0 215700 -9.2884871 -9.2884871 0.15451687 0.2701527 0.2757107 -0.082312806 -9.2884871 0 215800 -9.2884872 -9.2884872 -0.016305189 -0.059106347 -0.028144022 0.038334801 -9.2884872 0 215900 -9.2884872 -9.2884872 0.013820012 0.0066038385 0.019583051 0.015273148 -9.2884872 0 216000 -9.2884872 -9.2884872 0.011407349 0.011708925 0.0083002181 0.014212905 -9.2884872 0 216100 -9.2884872 -9.2884872 0.0007329778 0.0019132118 -0.0014935291 0.0017792506 -9.2884872 0 216200 -9.2884872 -9.2884872 2.9819504e-05 0.0019888014 -0.0020149258 0.00011558291 -9.2884872 0 216300 -9.2884872 -9.2884872 0.00043662133 0.00094976152 0.00023074995 0.00012935253 -9.2884872 0 216400 -9.2884872 -9.2884872 1.6857994e-05 4.1366937e-05 1.5640714e-05 -6.4336691e-06 -9.2884872 0 216470 -9.2884872 -9.2884872 1.2794967e-06 2.3071048e-06 1.5273127e-06 4.0726657e-09 -9.2884872 0 Loop time of 2.55925 on 1 procs for 926 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 = -9.28814883109 -9.28848723224 -9.28848723224 Force two-norm initial, final = 0.0712718 7.50381e-09 Force max component initial, final = 0.0671273 6.10653e-09 Final line search alpha, max atom move = 1 6.10653e-09 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3792 | 2.3792 | 2.3792 | 0.0 | 92.97 Neigh | 0.009553 | 0.009553 | 0.009553 | 0.0 | 0.37 Comm | 0.028463 | 0.028463 | 0.028463 | 0.0 | 1.11 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.05 Other | | 0.1403 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216470 -9.2817351 -9.2817351 12.451956 3.2655648 -2.3190342 36.409337 -9.2817351 0 216500 -9.2823281 -9.2823281 -1.7178006 -3.6183346 1.759777 -3.2948442 -9.2823281 0 216600 -9.2823922 -9.2823922 -0.13154525 -0.17429693 -0.14103508 -0.079303748 -9.2823922 0 216700 -9.2823927 -9.2823927 -0.070405174 0.0022007962 -0.015693999 -0.19772232 -9.2823927 0 216800 -9.2823928 -9.2823928 0.0043254634 0.0072619557 0.016392716 -0.010678282 -9.2823928 0 216898 -9.2823928 -9.2823928 0.00012862404 0.00019911694 0.00024390268 -5.7147514e-05 -9.2823928 0 Loop time of 1.42265 on 1 procs for 428 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28173512899 -9.28239277588 -9.28239277588 Force two-norm initial, final = 0.0993341 1.21681e-06 Force max component initial, final = 0.0963705 6.45871e-07 Final line search alpha, max atom move = 1 6.45871e-07 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3515 | 1.3515 | 1.3515 | 0.0 | 95.00 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 0.82 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 1.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.04413 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 216898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216898 -9.2746571 -9.2746571 14.716798 2.2009062 -1.0040018 42.953489 -9.2746571 0 216900 -9.2747079 -9.2747079 -0.26775495 2.1109734 2.6008271 -5.5150653 -9.2747079 0 217000 -9.2755304 -9.2755304 0.48808655 0.51323889 0.5221624 0.42885836 -9.2755304 0 217100 -9.2755313 -9.2755313 0.16491727 0.1309094 0.12725342 0.236589 -9.2755313 0 217200 -9.2755315 -9.2755315 0.0080548972 -0.00040740431 -0.00053829805 0.025110394 -9.2755315 0 217300 -9.2755315 -9.2755315 0.01260019 0.014250463 0.014625242 0.0089248653 -9.2755315 0 217400 -9.2755315 -9.2755315 -0.0030500339 -0.0010567359 -0.0018503507 -0.0062430152 -9.2755315 0 217500 -9.2755315 -9.2755315 0.00053852907 -0.0017313571 0.00030498739 0.003041957 -9.2755315 0 217600 -9.2755315 -9.2755315 2.3493831e-05 1.9314222e-05 6.6586628e-05 -1.5419359e-05 -9.2755315 0 217615 -9.2755315 -9.2755315 -4.9392049e-06 -1.4542468e-05 -2.8731719e-06 2.5980254e-06 -9.2755315 0 Loop time of 2.54313 on 1 procs for 717 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 = -9.27465712632 -9.27553153801 -9.27553153801 Force two-norm initial, final = 0.116666 4.13884e-07 Force max component initial, final = 0.113742 1.00937e-07 Final line search alpha, max atom move = 0.5 5.04686e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 93.74 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 0.46 Comm | 0.055204 | 0.055204 | 0.055204 | 0.0 | 2.17 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.05 Other | | 0.09102 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 217615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217615 -9.2677251 -9.2677251 15.657809 1.6298165 0.36040597 44.983204 -9.2677251 0 217700 -9.2686499 -9.2686499 0.32045924 0.80815097 -0.63735403 0.79058079 -9.2686499 0 217800 -9.2686543 -9.2686543 -0.19416097 -0.19618031 -0.19416646 -0.19213614 -9.2686543 0 217900 -9.2686551 -9.2686551 -0.059779952 -0.11286999 -0.054838404 -0.011631462 -9.2686551 0 218000 -9.2686566 -9.2686566 0.011900704 0.015536938 0.015084918 0.0050802566 -9.2686566 0 218100 -9.2686566 -9.2686566 0.0084202101 0.01435781 0.016224596 -0.0053217764 -9.2686566 0 218200 -9.2686566 -9.2686566 -1.0033979e-05 0.00026711573 0.00021312023 -0.0005103379 -9.2686566 0 Loop time of 1.9546 on 1 procs for 585 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 = -9.26772506075 -9.26865658955 -9.26865658955 Force two-norm initial, final = 0.122049 1.97458e-06 Force max component initial, final = 0.11918 1.35205e-06 Final line search alpha, max atom move = 1 1.35205e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8451 | 1.8451 | 1.8451 | 0.0 | 94.40 Neigh | 0.013837 | 0.013837 | 0.013837 | 0.0 | 0.71 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.99 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.04 Other | | 0.07538 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 218200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218200 -9.2613579 -9.2613579 14.556108 0.16218713 0.239666 43.26647 -9.2613579 0 218300 -9.2622083 -9.2622083 -0.081100122 -0.4322713 -0.19960948 0.38858041 -9.2622083 0 218400 -9.2622103 -9.2622103 0.054912305 0.082893103 -0.003842317 0.085686128 -9.2622103 0 218500 -9.2622105 -9.2622105 0.0060307341 0.10029874 -0.077032081 -0.0051744602 -9.2622105 0 218600 -9.2622106 -9.2622106 -0.0390536 -0.029388459 -0.044415807 -0.043356534 -9.2622106 0 218700 -9.2622106 -9.2622106 0.0017712309 -0.0012120454 0.0039186714 0.0026070668 -9.2622106 0 218800 -9.2622106 -9.2622106 0.00038993247 -0.00029254233 0.0012750959 0.00018724387 -9.2622106 0 218900 -9.2622106 -9.2622106 -0.00011219629 -9.4595326e-05 -0.00014196536 -0.00010002818 -9.2622106 0 218911 -9.2622106 -9.2622106 -1.0780709e-07 -2.486727e-05 2.9040717e-05 -4.4968688e-06 -9.2622106 0 Loop time of 2.79768 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 = -9.26135793175 -9.26221063356 -9.26221063356 Force two-norm initial, final = 0.117299 1.055e-07 Force max component initial, final = 0.114699 7.70271e-08 Final line search alpha, max atom move = 0.5 3.85136e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6353 | 2.6353 | 2.6353 | 0.0 | 94.19 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 0.45 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 1.28 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.04 Other | | 0.1127 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 218911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218911 -9.255785 -9.255785 12.470297 -2.0541556 0.20974222 39.255305 -9.255785 0 219000 -9.2564722 -9.2564722 -0.10539486 0.8438381 -0.3286387 -0.83138399 -9.2564722 0 219100 -9.2564805 -9.2564805 0.60717515 0.42003088 0.75915507 0.64233948 -9.2564805 0 219200 -9.256483 -9.256483 0.060887031 0.22877559 -0.13724752 0.091133023 -9.256483 0 219300 -9.2564833 -9.2564833 -0.04595649 -0.084791189 0.0031579617 -0.056236244 -9.2564833 0 219400 -9.2564833 -9.2564833 -0.019831954 -0.0057528193 -0.077449874 0.02370683 -9.2564833 0 219500 -9.2564834 -9.2564834 0.020726335 -0.0077335906 0.043298308 0.026614288 -9.2564834 0 219600 -9.2564834 -9.2564834 0.0094132786 0.046388196 -0.019457707 0.001309346 -9.2564834 0 219700 -9.2564834 -9.2564834 -0.0013780217 -0.0020425296 -0.00039689215 -0.0016946433 -9.2564834 0 219762 -9.2564834 -9.2564834 -5.8622945e-05 0.00010974055 -0.00018053728 -0.00010507211 -9.2564834 0 Loop time of 2.91319 on 1 procs for 851 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 = -9.25578500066 -9.25648338644 -9.25648338644 Force two-norm initial, final = 0.106558 6.27072e-07 Force max component initial, final = 0.104127 4.79103e-07 Final line search alpha, max atom move = 1 4.79103e-07 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.658 | 2.658 | 2.658 | 0.0 | 91.24 Neigh | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.71 Comm | 0.070492 | 0.070492 | 0.070492 | 0.0 | 2.42 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.036071 | 0.036071 | 0.036071 | 0.0 | 1.24 Other | | 0.1277 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219762 -9.250964 -9.250964 11.139572 -1.8374692 0.47270643 34.783479 -9.250964 0 219800 -9.2514688 -9.2514688 0.21054336 -0.84179244 -1.631144 3.1045666 -9.2514688 0 219900 -9.2515121 -9.2515121 0.17363907 0.049215984 0.37417217 0.097529056 -9.2515121 0 220000 -9.2515128 -9.2515128 -0.10160865 -0.18456038 -0.12048489 0.00021931604 -9.2515128 0 220100 -9.2515129 -9.2515129 0.049926755 0.097363193 0.042935982 0.0094810885 -9.2515129 0 220200 -9.251513 -9.251513 0.00093070928 0.00010611372 0.0010378386 0.0016481755 -9.251513 0 220300 -9.251513 -9.251513 0.0038007315 -0.0024504104 0.0097682703 0.0040843346 -9.251513 0 220400 -9.251513 -9.251513 0.0011753226 0.0030970591 0.0003053817 0.00012352715 -9.251513 0 220473 -9.251513 -9.251513 6.3567502e-08 -6.4668302e-07 1.797172e-05 -1.7134334e-05 -9.251513 0 Loop time of 1.63855 on 1 procs for 711 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25096398122 -9.25151298995 -9.25151298995 Force two-norm initial, final = 0.0944212 1.46447e-07 Force max component initial, final = 0.0923123 4.77156e-08 Final line search alpha, max atom move = 0.5 2.38578e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.54 | 1.54 | 1.54 | 0.0 | 93.98 Neigh | 0.0075421 | 0.0075421 | 0.0075421 | 0.0 | 0.46 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 1.28 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.0689 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 220473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220473 -9.2469146 -9.2469146 8.7838707 -2.5008664 0.081690531 28.770788 -9.2469146 0 220500 -9.2472739 -9.2472739 -0.30101981 -0.15939943 -0.30017058 -0.44348941 -9.2472739 0 220600 -9.2473112 -9.2473112 -0.0013817172 -0.0016900405 0.0023599023 -0.0048150134 -9.2473112 0 220700 -9.2473113 -9.2473113 0.004766068 0.011167923 -0.031869352 0.034999633 -9.2473113 0 220800 -9.2473113 -9.2473113 0.0067839624 0.01106037 0.0073000771 0.0019914404 -9.2473113 0 220900 -9.2473113 -9.2473113 -0.0093052836 -0.019373669 -0.0065309263 -0.0020112555 -9.2473113 0 221000 -9.2473113 -9.2473113 0.00033468785 -0.0059498471 0.0043943397 0.0025595709 -9.2473113 0 221100 -9.2473113 -9.2473113 0.0025447512 -0.0010146866 0.004642316 0.0040066242 -9.2473113 0 221200 -9.2473113 -9.2473113 0.00011887036 0.00012412805 0.00024903354 -1.6550497e-05 -9.2473113 0 221300 -9.2473113 -9.2473113 0.00014772259 8.1548702e-05 -0.00017917369 0.00054079277 -9.2473113 0 221400 -9.2473113 -9.2473113 6.2065653e-05 6.2968527e-05 0.00017197795 -4.8749512e-05 -9.2473113 0 221500 -9.2473113 -9.2473113 5.957405e-05 4.1049563e-05 8.3525109e-07 0.00013683734 -9.2473113 0 221530 -9.2473113 -9.2473113 -3.0308369e-08 4.8090418e-08 -1.731708e-07 3.4155278e-08 -9.2473113 0 Loop time of 2.98012 on 1 procs for 1057 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24691460137 -9.24731127968 -9.24731127968 Force two-norm initial, final = 0.078344 3.55364e-08 Force max component initial, final = 0.0763914 7.93958e-09 Final line search alpha, max atom move = 0.5 3.96979e-09 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8306 | 2.8306 | 2.8306 | 0.0 | 94.98 Neigh | 0.0087533 | 0.0087533 | 0.0087533 | 0.0 | 0.29 Comm | 0.030699 | 0.030699 | 0.030699 | 0.0 | 1.03 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.05 Other | | 0.1084 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 221530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221530 -9.2436183 -9.2436183 7.0526235 -2.3885118 0.016834348 23.529548 -9.2436183 0 221600 -9.2438801 -9.2438801 0.11715868 0.057738373 0.18017794 0.11355974 -9.2438801 0 221700 -9.2438835 -9.2438835 -0.062104541 -0.16992075 0.10451199 -0.12090487 -9.2438835 0 221800 -9.2438836 -9.2438836 -0.036922485 -0.016525003 -0.066598669 -0.027643783 -9.2438836 0 221900 -9.2438837 -9.2438837 -0.0032988732 -0.01650794 0.012683738 -0.0060724181 -9.2438837 0 222000 -9.2438837 -9.2438837 -0.00075741335 0.00075308583 -0.00080587402 -0.0022194519 -9.2438837 0 222100 -9.2438837 -9.2438837 -3.8204673e-05 -2.0678785e-05 -6.2292508e-05 -3.1642725e-05 -9.2438837 0 222181 -9.2438837 -9.2438837 -9.254673e-06 5.463052e-06 -8.5665786e-05 5.2438715e-05 -9.2438837 0 Loop time of 2.00732 on 1 procs for 651 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 = -9.24361832849 -9.24388367607 -9.24388367607 Force two-norm initial, final = 0.0641708 2.67832e-07 Force max component initial, final = 0.062501 2.27619e-07 Final line search alpha, max atom move = 1 2.27619e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 91.89 Neigh | 0.053046 | 0.053046 | 0.053046 | 0.0 | 2.64 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 1.96 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.0693 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 222181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222181 -9.2410149 -9.2410149 6.0363948 -1.5984834 0.32329518 19.384373 -9.2410149 0 222200 -9.2411688 -9.2411688 1.6951977 5.4536983 0.97607471 -1.3441799 -9.2411688 0 222300 -9.2411887 -9.2411887 -0.021204547 -0.020970363 -0.056677408 0.014034131 -9.2411887 0 222400 -9.2411901 -9.2411901 -0.1334439 -0.15254722 -0.07788484 -0.16989964 -9.2411901 0 222500 -9.2411903 -9.2411903 0.044674495 0.05202085 -0.020458231 0.10246087 -9.2411903 0 222600 -9.2411905 -9.2411905 -0.0095939444 0.0052096346 -0.0083140273 -0.02567744 -9.2411905 0 222675 -9.2411905 -9.2411905 0.00038308016 8.3886461e-05 -4.137803e-05 0.001106732 -9.2411905 0 Loop time of 1.64988 on 1 procs for 494 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 = -9.24101487286 -9.24119046393 -9.24119046393 Force two-norm initial, final = 0.0527237 3.10105e-06 Force max component initial, final = 0.0515071 2.94076e-06 Final line search alpha, max atom move = 1 2.94076e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5777 | 1.5777 | 1.5777 | 0.0 | 95.63 Neigh | 0.0059211 | 0.0059211 | 0.0059211 | 0.0 | 0.36 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.05057 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222675 -9.2390937 -9.2390937 4.4559508 -1.2577492 0.24005441 14.385547 -9.2390937 0 222700 -9.2391846 -9.2391846 -0.37834442 0.38163664 -1.0549754 -0.46169449 -9.2391846 0 222800 -9.2391915 -9.2391915 -0.035421597 -0.025126881 -0.06690821 -0.0142297 -9.2391915 0 222900 -9.2391917 -9.2391917 -0.040907655 -0.15128988 -0.039581609 0.068148521 -9.2391917 0 223000 -9.2391918 -9.2391918 -0.0033351503 -0.04156367 -0.027890223 0.059448442 -9.2391918 0 223100 -9.2391919 -9.2391919 0.0089956513 0.0057911017 0.0071965372 0.013999315 -9.2391919 0 223200 -9.2391919 -9.2391919 -0.0018607292 -0.0017559448 -0.0054848478 0.0016586051 -9.2391919 0 223300 -9.2391919 -9.2391919 -0.00066589381 -0.00062792208 0.0001626311 -0.0015323904 -9.2391919 0 223386 -9.2391919 -9.2391919 -0.00041328687 -0.00045167527 -0.00041133253 -0.00037685282 -9.2391919 0 Loop time of 3.16421 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 = energy tolerance Energy initial, next-to-last, final = -9.23909372988 -9.23919185755 -9.23919185755 Force two-norm initial, final = 0.0391438 1.96405e-06 Force max component initial, final = 0.0382354 1.20079e-06 Final line search alpha, max atom move = 1 1.20079e-06 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9895 | 2.9895 | 2.9895 | 0.0 | 94.48 Neigh | 0.0035405 | 0.0035405 | 0.0035405 | 0.0 | 0.11 Comm | 0.046128 | 0.046128 | 0.046128 | 0.0 | 1.46 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.03 Other | | 0.124 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 223386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223386 -9.2378154 -9.2378154 2.9482147 -0.86195718 0.15296989 9.5536314 -9.2378154 0 223400 -9.2378504 -9.2378504 -0.20283618 0.49446003 0.79314432 -1.8961129 -9.2378504 0 223500 -9.2378594 -9.2378594 0.017864912 0.12450542 0.084094761 -0.15500545 -9.2378594 0 223600 -9.2378594 -9.2378594 -0.00068917952 -0.0014337952 -0.0019191295 0.0012853862 -9.2378594 0 223671 -9.2378594 -9.2378594 0.00011266297 7.7400222e-05 4.6811893e-05 0.00021377681 -9.2378594 0 Loop time of 1.21232 on 1 procs for 285 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23781544294 -9.23785942387 -9.23785942387 Force two-norm initial, final = 0.0260025 9.27028e-07 Force max component initial, final = 0.0253981 5.68321e-07 Final line search alpha, max atom move = 1 5.68321e-07 Iterations, force evaluations = 285 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 97.06 Neigh | 0.002285 | 0.002285 | 0.002285 | 0.0 | 0.19 Comm | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 0.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.03 Other | | 0.02463 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223671 -9.2371608 -9.2371608 1.5063291 -0.43778411 0.066672945 4.8900983 -9.2371608 0 223700 -9.2371717 -9.2371717 0.05052224 0.10628211 0.075356466 -0.030071859 -9.2371717 0 223800 -9.2371725 -9.2371725 -0.024685084 -0.046311712 -0.015350403 -0.012393138 -9.2371725 0 223900 -9.2371725 -9.2371725 4.5379519e-05 -0.00020279324 -4.0162731e-05 0.00037909453 -9.2371725 0 224000 -9.2371725 -9.2371725 9.2119923e-06 1.7756914e-05 -3.0013964e-07 1.0179203e-05 -9.2371725 0 224026 -9.2371725 -9.2371725 4.0831912e-09 5.3367171e-07 -5.1587218e-07 -5.5499531e-09 -9.2371725 0 Loop time of 1.49631 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 = -9.23716076355 -9.23717248258 -9.23717248258 Force two-norm initial, final = 0.0133086 4.13682e-09 Force max component initial, final = 0.0130021 1.41907e-09 Final line search alpha, max atom move = 0.5 7.09536e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4546 | 1.4546 | 1.4546 | 0.0 | 97.21 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.14 Comm | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 0.64 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.03 Other | | 0.02944 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224026 -9.2371198 -9.2371198 0.11539378 -0.0091920184 -0.018630147 0.37400351 -9.2371198 0 224100 -9.2371198 -9.2371198 0.01459285 0.026629935 0.024287837 -0.0071392234 -9.2371198 0 224162 -9.2371198 -9.2371198 0.0004179064 0.00033791971 0.00049731535 0.00041848413 -9.2371198 0 Loop time of 0.558012 on 1 procs for 136 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23711976354 -9.23711983378 -9.23711983378 Force two-norm initial, final = 0.0010156 2.1536e-06 Force max component initial, final = 0.000994497 1.3224e-06 Final line search alpha, max atom move = 1 1.3224e-06 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037687 | 0.0037687 | 0.0037687 | 0.0 | 0.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Other | | 0.01168 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224162 -9.2376923 -9.2376923 -1.2373337 0.40619863 -0.10118757 -4.0170121 -9.2376923 0 224200 -9.2376995 -9.2376995 0.14858929 0.26651155 -0.01207104 0.19132735 -9.2376995 0 224300 -9.2377003 -9.2377003 -0.041210113 0.029536686 -0.091921359 -0.061245665 -9.2377003 0 224400 -9.2377005 -9.2377005 0.020076008 0.043710791 0.0013412373 0.015175997 -9.2377005 0 224500 -9.2377005 -9.2377005 -0.0055907786 0.0056485423 -0.017835734 -0.0045851436 -9.2377005 0 224600 -9.2377005 -9.2377005 0.00070172361 0.0017696555 -6.8679832e-05 0.00040419519 -9.2377005 0 224624 -9.2377005 -9.2377005 0.00035966397 0.00025400618 0.00062268107 0.00020230467 -9.2377005 0 Loop time of 1.97556 on 1 procs for 462 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 = -9.23769226352 -9.23770045859 -9.23770045859 Force two-norm initial, final = 0.0109461 2.04133e-06 Force max component initial, final = 0.0106815 1.65566e-06 Final line search alpha, max atom move = 1 1.65566e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8386 | 1.8386 | 1.8386 | 0.0 | 93.07 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Comm | 0.04004 | 0.04004 | 0.04004 | 0.0 | 2.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.03 Other | | 0.09542 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224624 -9.2388878 -9.2388878 -2.5661709 0.79056077 -0.1813247 -8.3077488 -9.2388878 0 224700 -9.2389227 -9.2389227 0.37284051 0.44367884 0.38274829 0.2920944 -9.2389227 0 224800 -9.2389235 -9.2389235 -0.0033277599 -0.0038013757 -0.042037701 0.035855797 -9.2389235 0 224900 -9.2389236 -9.2389236 -0.0043461957 -0.0074401699 0.0024024727 -0.0080008899 -9.2389236 0 225000 -9.2389236 -9.2389236 -0.00312726 -0.0061616162 -0.0046468998 0.001426736 -9.2389236 0 225100 -9.2389236 -9.2389236 -0.0020373043 -0.0051211491 0.00071669694 -0.0017074607 -9.2389236 0 225200 -9.2389236 -9.2389236 -0.0024228894 -0.0012342744 -0.00031210386 -0.0057222899 -9.2389236 0 225300 -9.2389236 -9.2389236 -0.00088818983 -0.00022693306 -0.00083317711 -0.0016044593 -9.2389236 0 225400 -9.2389236 -9.2389236 0.00029869328 0.00022475603 0.00023291974 0.00043840408 -9.2389236 0 225446 -9.2389236 -9.2389236 -0.00024419988 -0.0001125367 -0.000422967 -0.00019709595 -9.2389236 0 Loop time of 3.69459 on 1 procs for 822 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23888780653 -9.23892356236 -9.23892356236 Force two-norm initial, final = 0.0226239 1.32686e-06 Force max component initial, final = 0.0220895 1.12449e-06 Final line search alpha, max atom move = 1 1.12449e-06 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4226 | 3.4226 | 3.4226 | 0.0 | 92.64 Neigh | 0.0026264 | 0.0026264 | 0.0026264 | 0.0 | 0.07 Comm | 0.066549 | 0.066549 | 0.066549 | 0.0 | 1.80 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.03 Other | | 0.2015 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 225446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225446 -9.2407252 -9.2407252 -3.8827927 1.1269875 -0.25871217 -12.516654 -9.2407252 0 225500 -9.240804 -9.240804 -0.048402202 -0.91105674 0.86024543 -0.094395299 -9.240804 0 225600 -9.2408073 -9.2408073 0.097814126 0.030353844 0.15901788 0.10407066 -9.2408073 0 225700 -9.2408077 -9.2408077 -0.023774223 -0.079005515 0.020482916 -0.012800071 -9.2408077 0 225800 -9.2408079 -9.2408079 -0.0066259356 -0.0053376434 -0.0059949747 -0.0085451887 -9.2408079 0 225900 -9.240808 -9.240808 0.008817097 0.0073552668 0.01112033 0.0079756939 -9.240808 0 226000 -9.240808 -9.240808 0.0048234153 0.0086570041 0.0020559632 0.0037572788 -9.240808 0 226100 -9.240808 -9.240808 0.00043865158 0.00030450441 0.00058153136 0.00042991896 -9.240808 0 226200 -9.240808 -9.240808 4.8530677e-06 1.1655668e-05 3.0249061e-06 -1.213704e-07 -9.240808 0 226236 -9.240808 -9.240808 1.3803045e-05 2.882813e-05 3.5086656e-05 -2.2505653e-05 -9.240808 0 Loop time of 3.39352 on 1 procs for 790 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24072522694 -9.24080798819 -9.24080798819 Force two-norm initial, final = 0.0340692 1.34878e-07 Force max component initial, final = 0.0332761 9.32626e-08 Final line search alpha, max atom move = 1 9.32626e-08 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1797 | 3.1797 | 3.1797 | 0.0 | 93.70 Neigh | 0.015278 | 0.015278 | 0.015278 | 0.0 | 0.45 Comm | 0.034166 | 0.034166 | 0.034166 | 0.0 | 1.01 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.03 Other | | 0.1632 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226236 -9.2432311 -9.2432311 -5.1937971 1.3973128 -0.32822869 -16.650475 -9.2432311 0 226300 -9.2433717 -9.2433717 1.2868038 -0.17671103 2.1773391 1.8597835 -9.2433717 0 226400 -9.2433784 -9.2433784 -0.29231097 -0.42703519 -0.0041223334 -0.44577537 -9.2433784 0 226500 -9.24338 -9.24338 0.040970503 0.13728014 -0.0981666 0.083797972 -9.24338 0 226600 -9.2433805 -9.2433805 -0.1301321 -0.077974135 -0.099246922 -0.21317526 -9.2433805 0 226700 -9.2433807 -9.2433807 -0.089693327 -0.057797662 -0.11622473 -0.095057587 -9.2433807 0 226800 -9.2433807 -9.2433807 5.2178694e-05 -0.0055942819 0.0019502967 0.0038005213 -9.2433807 0 226900 -9.2433807 -9.2433807 0.0013102568 -0.00851004 -0.00040360455 0.012844415 -9.2433807 0 227000 -9.2433807 -9.2433807 0.00016294013 0.00036680592 -0.0017034263 0.0018254408 -9.2433807 0 227100 -9.2433807 -9.2433807 2.2489257e-07 3.5740152e-07 2.4725359e-07 7.0022592e-08 -9.2433807 0 227108 -9.2433807 -9.2433807 -5.6457698e-07 -1.6489005e-06 -9.1345813e-07 8.6862772e-07 -9.2433807 0 Loop time of 3.75133 on 1 procs for 872 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 = -9.24323114873 -9.24338069256 -9.24338069256 Force two-norm initial, final = 0.0452968 5.62289e-09 Force max component initial, final = 0.0442571 4.38149e-09 Final line search alpha, max atom move = 1 4.38149e-09 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.589 | 3.589 | 3.589 | 0.0 | 95.67 Neigh | 0.0040207 | 0.0040207 | 0.0040207 | 0.0 | 0.11 Comm | 0.042209 | 0.042209 | 0.042209 | 0.0 | 1.13 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.1148 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 227108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227108 -9.2464466 -9.2464466 -5.8868017 2.3785974 -0.27106162 -19.767941 -9.2464466 0 227200 -9.2466709 -9.2466709 0.081031483 -0.1197107 0.14325035 0.2195548 -9.2466709 0 227300 -9.2466735 -9.2466735 0.043361388 -0.080471978 0.096149523 0.11440662 -9.2466735 0 227400 -9.2466735 -9.2466735 0.0020961583 -0.024544697 0.0048446741 0.025988497 -9.2466735 0 227500 -9.2466735 -9.2466735 0.00045254192 7.7921857e-05 0.00089810355 0.00038160035 -9.2466735 0 227600 -9.2466735 -9.2466735 1.7635039e-05 0.00024254581 -0.00014853863 -4.1102064e-05 -9.2466735 0 227634 -9.2466735 -9.2466735 1.3416984e-05 1.2270984e-05 1.4756288e-05 1.3223681e-05 -9.2466735 0 Loop time of 2.2961 on 1 procs for 526 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24644657386 -9.24667353907 -9.24667353907 Force two-norm initial, final = 0.0540355 6.67428e-08 Force max component initial, final = 0.0525291 3.91998e-08 Final line search alpha, max atom move = 1 3.91998e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2096 | 2.2096 | 2.2096 | 0.0 | 96.23 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 0.51 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 0.66 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.03 Other | | 0.05879 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 227634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227634 -9.2504189 -9.2504189 -7.2107665 2.4313496 -0.31622364 -23.747426 -9.2504189 0 227700 -9.2507432 -9.2507432 0.13585537 -1.9822728 1.435009 0.95482994 -9.2507432 0 227800 -9.250748 -9.250748 0.0066971285 0.0264808 -0.010570253 0.0041808392 -9.250748 0 227900 -9.2507481 -9.2507481 -0.070535293 -0.13493014 -0.021276271 -0.055399464 -9.2507481 0 228000 -9.2507481 -9.2507481 -0.0018554725 0.0012320336 -0.0019067321 -0.0048917191 -9.2507481 0 228100 -9.2507481 -9.2507481 0.00048326477 0.00043937493 -6.4454838e-05 0.0010748742 -9.2507481 0 228200 -9.2507481 -9.2507481 -2.5165269e-05 -2.5890042e-05 -2.2081898e-05 -2.7523867e-05 -9.2507481 0 228300 -9.2507481 -9.2507481 6.0370841e-07 6.1835818e-07 1.1186845e-06 7.4082536e-08 -9.2507481 0 228344 -9.2507481 -9.2507481 1.8603413e-10 9.7733441e-09 -1.0434804e-08 1.2195628e-09 -9.2507481 0 Loop time of 3.09169 on 1 procs for 710 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25041894386 -9.25074806028 -9.25074806028 Force two-norm initial, final = 0.0647715 4.43145e-11 Force max component initial, final = 0.0630823 2.77096e-11 Final line search alpha, max atom move = 0.5 1.38548e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9018 | 2.9018 | 2.9018 | 0.0 | 93.86 Neigh | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 0.17 Comm | 0.044397 | 0.044397 | 0.044397 | 0.0 | 1.44 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.03 Other | | 0.1392 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 228344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228344 -9.2551273 -9.2551273 -9.0719852 1.5205754 -0.4362329 -28.300298 -9.2551273 0 228400 -9.2555761 -9.2555761 0.78605207 0.64966506 0.79387796 0.91461318 -9.2555761 0 228500 -9.2555871 -9.2555871 0.11769919 0.13989848 0.15642183 0.05677728 -9.2555871 0 228600 -9.2555885 -9.2555885 0.090909402 0.11504187 0.20742184 -0.049735499 -9.2555885 0 228700 -9.2555894 -9.2555894 -0.00028464665 0.0086562828 -0.010783434 0.0012732116 -9.2555894 0 228800 -9.2555894 -9.2555894 0.00013118905 0.00046547378 0.0007120934 -0.00078400002 -9.2555894 0 228900 -9.2555894 -9.2555894 4.6196111e-06 1.4192548e-05 1.1732117e-05 -1.2065832e-05 -9.2555894 0 229000 -9.2555894 -9.2555894 7.020607e-06 9.9978596e-06 9.7505499e-06 1.3134114e-06 -9.2555894 0 229026 -9.2555894 -9.2555894 -6.8022615e-07 -9.5203978e-07 -8.5125169e-07 -2.3738698e-07 -9.2555894 0 Loop time of 2.83199 on 1 procs for 682 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 = -9.25512732397 -9.25558944477 -9.25558944477 Force two-norm initial, final = 0.0768268 3.54088e-09 Force max component initial, final = 0.0751478 2.52668e-09 Final line search alpha, max atom move = 1 2.52668e-09 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6577 | 2.6577 | 2.6577 | 0.0 | 93.85 Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.41 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 0.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Other | | 0.1424 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 229026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229026 -9.2606283 -9.2606283 -9.9595597 1.8155707 -0.19678302 -31.497467 -9.2606283 0 229100 -9.2612095 -9.2612095 0.33943615 0.13731566 0.608471 0.27252178 -9.2612095 0 229200 -9.2612157 -9.2612157 0.12949077 0.1597602 0.19338724 0.035324863 -9.2612157 0 229300 -9.261216 -9.261216 -0.018500538 0.022398057 0.029114049 -0.10701372 -9.261216 0 229400 -9.2612164 -9.2612164 0.0007063327 0.0086089597 0.034949552 -0.041439513 -9.2612164 0 229500 -9.2612164 -9.2612164 -1.2130468e-05 -0.00162791 -0.0015881122 0.0031796308 -9.2612164 0 229600 -9.2612164 -9.2612164 -6.2255067e-05 -3.5388209e-05 -9.5663188e-05 -5.5713805e-05 -9.2612164 0 229652 -9.2612164 -9.2612164 0.00036731731 0.00049896471 0.00040034874 0.00020263848 -9.2612164 0 Loop time of 2.73888 on 1 procs for 626 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 = -9.26062827039 -9.26121643433 -9.26121643433 Force two-norm initial, final = 0.0855163 1.78203e-06 Force max component initial, final = 0.0835985 1.32352e-06 Final line search alpha, max atom move = 1 1.32352e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5242 | 2.5242 | 2.5242 | 0.0 | 92.16 Neigh | 0.026528 | 0.026528 | 0.026528 | 0.0 | 0.97 Comm | 0.061773 | 0.061773 | 0.061773 | 0.0 | 2.26 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.03 Other | | 0.1254 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 229652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229652 -9.26691 -9.26691 -11.033631 0.71408329 -0.21833301 -33.596644 -9.26691 0 229700 -9.2675771 -9.2675771 1.7072693 1.5625925 2.1845581 1.3746574 -9.2675771 0 229800 -9.2676036 -9.2676036 -1.133281 0.37603397 -2.4080655 -1.3678115 -9.2676036 0 229900 -9.2676059 -9.2676059 0.015662763 -0.025846454 0.031360334 0.04147441 -9.2676059 0 230000 -9.2676061 -9.2676061 0.015293889 0.052436419 0.04556074 -0.05211549 -9.2676061 0 230100 -9.2676062 -9.2676062 0.0259108 0.03952032 0.038320585 -0.00010850419 -9.2676062 0 230200 -9.2676062 -9.2676062 -9.1507402e-05 -0.00038387379 -0.00045633838 0.00056568996 -9.2676062 0 230300 -9.2676062 -9.2676062 -1.8032068e-05 2.6867376e-06 8.1496817e-06 -6.4932623e-05 -9.2676062 0 230400 -9.2676062 -9.2676062 1.1844721e-08 -3.5562723e-06 3.2734356e-06 3.1837087e-07 -9.2676062 0 230500 -9.2676062 -9.2676062 -1.3142204e-07 -8.4484523e-08 -1.7741074e-07 -1.3237084e-07 -9.2676062 0 230600 -9.2676062 -9.2676062 5.0204007e-10 6.4354975e-10 2.0798988e-09 -1.2173283e-09 -9.2676062 0 230630 -9.2676062 -9.2676062 5.8405246e-10 1.0537063e-09 4.9697e-10 2.0148114e-10 -9.2676062 0 Loop time of 4.16027 on 1 procs for 978 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 = -9.26690999863 -9.26760617925 -9.26760617925 Force two-norm initial, final = 0.0911649 3.80963e-12 Force max component initial, final = 0.0891229 2.7934e-12 Final line search alpha, max atom move = 1 2.7934e-12 Iterations, force evaluations = 978 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9326 | 3.9326 | 3.9326 | 0.0 | 94.53 Neigh | 0.0070179 | 0.0070179 | 0.0070179 | 0.0 | 0.17 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 0.66 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.03 Other | | 0.1919 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 230630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230630 -9.2737328 -9.2737328 -12.613236 -1.1937703 -0.036913193 -36.609024 -9.2737328 0 230700 -9.2745162 -9.2745162 -1.7647961 -3.0216593 -1.1868554 -1.0858735 -9.2745162 0 230800 -9.2745293 -9.2745293 0.29675188 0.21899861 0.4809919 0.19026512 -9.2745293 0 230900 -9.2745348 -9.2745348 -0.21826839 0.269896 -0.28064434 -0.64405682 -9.2745348 0 231000 -9.2745388 -9.2745388 0.027138856 0.01953678 0.030760105 0.031119683 -9.2745388 0 231100 -9.2745396 -9.2745396 -0.0021402433 -0.0044185661 0.0032103664 -0.0052125302 -9.2745396 0 231200 -9.2745396 -9.2745396 -0.0097993528 -0.0057145323 -0.011598538 -0.012084988 -9.2745396 0 231279 -9.2745396 -9.2745396 -7.8591678e-06 -4.0969865e-07 -5.0635394e-05 2.746759e-05 -9.2745396 0 Loop time of 2.43375 on 1 procs for 649 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 = -9.27373281922 -9.27453955905 -9.27453955905 Force two-norm initial, final = 0.0992115 2.33121e-07 Force max component initial, final = 0.0970612 1.34175e-07 Final line search alpha, max atom move = 1 1.34175e-07 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2697 | 2.2697 | 2.2697 | 0.0 | 93.26 Neigh | 0.034517 | 0.034517 | 0.034517 | 0.0 | 1.42 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.80 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.1091 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 231279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231279 -9.2807974 -9.2807974 -12.352764 -1.8418696 0.096871237 -35.313295 -9.2807974 0 231300 -9.2814695 -9.2814695 6.4782488 5.122667 1.6833025 12.628777 -9.2814695 0 231400 -9.2815693 -9.2815693 -0.1154085 -0.059854893 -0.16982949 -0.11654112 -9.2815693 0 231500 -9.2815724 -9.2815724 0.1222316 0.19610377 0.15047686 0.020114186 -9.2815724 0 231600 -9.2815726 -9.2815726 -0.0066185665 -0.020601025 -0.053704153 0.054449478 -9.2815726 0 231700 -9.2815727 -9.2815727 0.0091831379 0.01343431 0.013529991 0.00058511221 -9.2815727 0 231800 -9.2815727 -9.2815727 -0.0011141915 -0.0023305954 0.0042431565 -0.0052551356 -9.2815727 0 231900 -9.2815727 -9.2815727 -7.5454e-05 -8.7018687e-05 -5.7389862e-05 -8.195345e-05 -9.2815727 0 232000 -9.2815727 -9.2815727 3.8024309e-05 4.5131925e-05 2.2544887e-05 4.6396114e-05 -9.2815727 0 232004 -9.2815727 -9.2815727 -3.9813593e-08 -3.6643402e-06 1.990349e-07 3.3458646e-06 -9.2815727 0 Loop time of 3.05834 on 1 procs for 725 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28079742528 -9.2815727411 -9.2815727411 Force two-norm initial, final = 0.0958617 1.78976e-08 Force max component initial, final = 0.0935696 9.70294e-09 Final line search alpha, max atom move = 0.5 4.85147e-09 Iterations, force evaluations = 725 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.888 | 2.888 | 2.888 | 0.0 | 94.43 Neigh | 0.038469 | 0.038469 | 0.038469 | 0.0 | 1.26 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 1.64 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.08067 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 232004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232004 -9.2873603 -9.2873603 -10.692678 -2.3305482 1.6957028 -31.443189 -9.2873603 0 232100 -9.2879737 -9.2879737 -0.077236993 -0.53217691 0.12338146 0.17708447 -9.2879737 0 232200 -9.2879787 -9.2879787 0.084423728 0.22166226 0.076105604 -0.044496678 -9.2879787 0 232300 -9.2879788 -9.2879788 0.032217003 0.0011094887 0.086561385 0.0089801365 -9.2879788 0 232400 -9.2879788 -9.2879788 -0.0022546511 -0.0026078567 -0.004755862 0.00059976546 -9.2879788 0 232500 -9.2879788 -9.2879788 0.0005803745 0.00057641091 0.00062793972 0.00053677287 -9.2879788 0 232506 -9.2879788 -9.2879788 8.5307868e-05 6.4177057e-05 0.00030506228 -0.00011331573 -9.2879788 0 Loop time of 2.20293 on 1 procs for 502 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 = -9.28736027012 -9.28797882557 -9.28797882557 Force two-norm initial, final = 0.0856017 1.42398e-06 Force max component initial, final = 0.0832688 8.07497e-07 Final line search alpha, max atom move = 1 8.07497e-07 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0652 | 2.0652 | 2.0652 | 0.0 | 93.75 Neigh | 0.026933 | 0.026933 | 0.026933 | 0.0 | 1.22 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.68 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.09499 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 232506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232506 -9.2925242 -9.2925242 -8.5730852 -4.6072541 2.9362572 -24.048259 -9.2925242 0 232600 -9.292878 -9.292878 -0.14190525 -0.01367424 -0.11833471 -0.29370679 -9.292878 0 232700 -9.292882 -9.292882 0.019055076 0.41878662 -0.36022023 -0.0014011596 -9.292882 0 232800 -9.2928827 -9.2928827 -0.11843911 0.22087123 -0.016200615 -0.55998796 -9.2928827 0 232900 -9.2928828 -9.2928828 0.0089659031 0.013361121 -0.026203196 0.039739785 -9.2928828 0 233000 -9.2928828 -9.2928828 0.0063635629 0.0062620376 0.011960563 0.00086808809 -9.2928828 0 233100 -9.2928828 -9.2928828 -0.0044662077 0.0024837884 -0.0081600166 -0.0077223948 -9.2928828 0 233200 -9.2928828 -9.2928828 -0.001867602 -0.0088715186 0.0020133458 0.0012553668 -9.2928828 0 233300 -9.2928828 -9.2928828 -0.00061401748 0.00018038452 -0.00039417224 -0.0016282647 -9.2928828 0 233400 -9.2928828 -9.2928828 -4.0492686e-07 1.0560641e-07 1.2942714e-06 -2.6146584e-06 -9.2928828 0 233462 -9.2928828 -9.2928828 -1.4680337e-07 -5.5734102e-08 5.981029e-08 -4.444863e-07 -9.2928828 0 Loop time of 4.19321 on 1 procs for 956 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 = -9.29252417812 -9.29288278831 -9.29288278831 Force two-norm initial, final = 0.0668074 1.89966e-09 Force max component initial, final = 0.063656 1.17666e-09 Final line search alpha, max atom move = 1 1.17666e-09 Iterations, force evaluations = 956 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8798 | 3.8798 | 3.8798 | 0.0 | 92.53 Neigh | 0.018998 | 0.018998 | 0.018998 | 0.0 | 0.45 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 1.38 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.32 Other | | 0.2229 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 233462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233462 -9.2953971 -9.2953971 -5.6883973 -5.9463656 4.5827769 -15.701603 -9.2953971 0 233500 -9.2954985 -9.2954985 -1.0094748 -1.2788525 -0.86229954 -0.88727229 -9.2954985 0 233600 -9.2955099 -9.2955099 -0.10826196 0.66059854 -0.48579643 -0.49958799 -9.2955099 0 233700 -9.2955134 -9.2955134 0.21007141 0.0010868791 0.15695378 0.47217356 -9.2955134 0 233800 -9.2955142 -9.2955142 -0.15177897 -0.06126319 -0.096644247 -0.29742947 -9.2955142 0 233900 -9.2955147 -9.2955147 0.0024414077 -0.0060756818 0.010346566 0.0030533396 -9.2955147 0 234000 -9.2955147 -9.2955147 0.00066807616 0.0073549743 -0.0057711185 0.00042037263 -9.2955147 0 234100 -9.2955147 -9.2955147 -0.00022118359 -0.0022717052 0.0016240095 -1.5855069e-05 -9.2955147 0 234146 -9.2955147 -9.2955147 0.0007072671 0.0010611172 0.00054485579 0.00051582827 -9.2955147 0 Loop time of 2.88749 on 1 procs for 684 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 = -9.29539705894 -9.29551473606 -9.29551473606 Force two-norm initial, final = 0.0467246 4.12446e-06 Force max component initial, final = 0.041548 2.80745e-06 Final line search alpha, max atom move = 1 2.80745e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6795 | 2.6795 | 2.6795 | 0.0 | 92.80 Neigh | 0.0028188 | 0.0028188 | 0.0028188 | 0.0 | 0.10 Comm | 0.04138 | 0.04138 | 0.04138 | 0.0 | 1.43 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.03 Other | | 0.1628 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 234146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234146 -9.29558 -9.29558 -0.20143571 -6.7807671 6.1987956 -0.02233564 -9.29558 0 234200 -9.295583 -9.295583 -0.0010323892 -0.0011749402 -0.00026877625 -0.0016534512 -9.295583 0 234300 -9.295583 -9.295583 -0.00037436748 -0.001131739 -0.000788198 0.00079683458 -9.295583 0 234378 -9.295583 -9.295583 8.2982279e-05 -4.2627485e-05 -4.4849566e-05 0.00033642389 -9.295583 0 Loop time of 0.991787 on 1 procs for 232 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29558001307 -9.29558297114 -9.29558297114 Force two-norm initial, final = 0.024305 1.02155e-06 Force max component initial, final = 0.0179388 8.90014e-07 Final line search alpha, max atom move = 1 8.90014e-07 Iterations, force evaluations = 232 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91957 | 0.91957 | 0.91957 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 1.88 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.03 Other | | 0.05319 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234378 -9.293423 -9.293423 3.9312948 -6.9200427 7.2310285 11.482899 -9.293423 0 234400 -9.293493 -9.293493 -0.32857717 -0.31824999 -0.33505826 -0.33242326 -9.293493 0 234500 -9.2934984 -9.2934984 -0.19178918 -0.27471586 -0.34546435 0.044812665 -9.2934984 0 234600 -9.293499 -9.293499 -0.039348882 0.023404193 -0.036763211 -0.10468763 -9.293499 0 234700 -9.2934991 -9.2934991 -0.0069134978 -0.044117089 0.035150727 -0.011774131 -9.2934991 0 234800 -9.2934992 -9.2934992 0.0029352368 0.0038214507 0.0042384164 0.00074584333 -9.2934992 0 234900 -9.2934992 -9.2934992 -0.0049891974 -0.0024685203 -0.0066161037 -0.0058829682 -9.2934992 0 235000 -9.2934992 -9.2934992 0.0003220708 0.00016837166 0.00037240617 0.00042543456 -9.2934992 0 235042 -9.2934992 -9.2934992 -6.7526551e-05 -6.613209e-05 -4.583998e-05 -9.0607584e-05 -9.2934992 0 Loop time of 2.89281 on 1 procs for 664 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29342295809 -9.29349916044 -9.29349916044 Force two-norm initial, final = 0.0408865 3.20948e-07 Force max component initial, final = 0.0303782 2.39692e-07 Final line search alpha, max atom move = 1 2.39692e-07 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7255 | 2.7255 | 2.7255 | 0.0 | 94.22 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.85 Comm | 0.039164 | 0.039164 | 0.039164 | 0.0 | 1.35 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.1025 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 235042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235042 -9.2899122 -9.2899122 6.7272575 1.3897546 0.15787665 18.634141 -9.2899122 0 235100 -9.2901024 -9.2901024 -0.027368126 -0.20535237 -0.38690859 0.51015658 -9.2901024 0 235200 -9.2901091 -9.2901091 0.090946782 0.22129041 -0.059438266 0.1109882 -9.2901091 0 235300 -9.2901099 -9.2901099 0.12190607 -0.07187908 0.10204762 0.33554966 -9.2901099 0 235400 -9.2901108 -9.2901108 0.004753725 0.0028434573 -0.00026799262 0.01168571 -9.2901108 0 235500 -9.2901111 -9.2901111 0.0032264466 0.0044089016 0.0038555174 0.0014149209 -9.2901111 0 235600 -9.2901111 -9.2901111 0.00032828136 0.0022586286 0.0017280082 -0.0030017927 -9.2901111 0 235700 -9.2901111 -9.2901111 -3.1418929e-06 0.00014157053 0.00024894723 -0.00039994344 -9.2901111 0 235748 -9.2901111 -9.2901111 -1.8064939e-09 2.6769152e-07 -2.9997018e-07 2.685918e-08 -9.2901111 0 Loop time of 2.97401 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 = -9.28991224967 -9.29011109813 -9.29011109813 Force two-norm initial, final = 0.0506828 1.81146e-08 Force max component initial, final = 0.0493038 4.27422e-09 Final line search alpha, max atom move = 0.5 2.13711e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8536 | 2.8536 | 2.8536 | 0.0 | 95.95 Neigh | 0.0055807 | 0.0055807 | 0.0055807 | 0.0 | 0.19 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.03 Other | | 0.08905 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235748 -9.2860244 -9.2860244 7.9184041 -4.9424058 6.6061082 22.09151 -9.2860244 0 235800 -9.2862696 -9.2862696 -0.10490488 0.37636712 -0.59046419 -0.10061756 -9.2862696 0 235900 -9.2862797 -9.2862797 0.17886958 0.15866617 0.26183014 0.11611244 -9.2862797 0 236000 -9.2862798 -9.2862798 -0.097825408 -0.11218213 -0.051162312 -0.13013178 -9.2862798 0 236100 -9.2862798 -9.2862798 -0.0013368696 -0.012700307 0.0064735846 0.0022161132 -9.2862798 0 236200 -9.2862798 -9.2862798 0.00045305199 0.00035385539 0.00041730508 0.0005879955 -9.2862798 0 236300 -9.2862798 -9.2862798 -1.7477161e-05 1.2035679e-05 1.0646276e-05 -7.5113438e-05 -9.2862798 0 236400 -9.2862798 -9.2862798 -1.7169756e-07 -3.3872435e-07 -4.7119676e-07 2.9482841e-07 -9.2862798 0 236418 -9.2862798 -9.2862798 -1.7904741e-07 -5.3797266e-07 -3.7726686e-07 3.780973e-07 -9.2862798 0 Loop time of 2.8972 on 1 procs for 670 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28602444931 -9.2862798287 -9.2862798287 Force two-norm initial, final = 0.0637767 2.0106e-09 Force max component initial, final = 0.0584674 1.42444e-09 Final line search alpha, max atom move = 1 1.42444e-09 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7685 | 2.7685 | 2.7685 | 0.0 | 95.56 Neigh | 0.0073547 | 0.0073547 | 0.0073547 | 0.0 | 0.25 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 0.66 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.03 Other | | 0.1012 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 236418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236418 -9.2818215 -9.2818215 8.3888523 -5.1838105 6.1467674 24.2036 -9.2818215 0 236500 -9.2821193 -9.2821193 0.15317461 0.015853266 0.26892786 0.17474269 -9.2821193 0 236600 -9.2821202 -9.2821202 0.0026993728 -0.001711599 0.0087140977 0.0010956197 -9.2821202 0 236700 -9.2821203 -9.2821203 0.017387584 0.014173629 0.036008121 0.0019810007 -9.2821203 0 236800 -9.2821203 -9.2821203 -0.0013249953 0.0013489648 -0.0072342188 0.0019102681 -9.2821203 0 236900 -9.2821203 -9.2821203 -0.0062288506 0.0011315027 -0.017354247 -0.0024638071 -9.2821203 0 237000 -9.2821203 -9.2821203 0.0010175245 0.00071322709 0.00092822855 0.0014111178 -9.2821203 0 237100 -9.2821203 -9.2821203 -5.0111251e-05 -0.00011613313 -4.7315792e-06 -2.9469045e-05 -9.2821203 0 237122 -9.2821203 -9.2821203 -2.9958571e-06 2.1480088e-05 -3.5832612e-05 5.3649525e-06 -9.2821203 0 Loop time of 2.9557 on 1 procs for 704 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 = -9.28182148067 -9.28212027703 -9.28212027703 Force two-norm initial, final = 0.0690067 1.66129e-07 Force max component initial, final = 0.0640755 9.48827e-08 Final line search alpha, max atom move = 0.5 4.74413e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8414 | 2.8414 | 2.8414 | 0.0 | 96.13 Neigh | 0.0048282 | 0.0048282 | 0.0048282 | 0.0 | 0.16 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.03 Other | | 0.08899 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237122 -9.2778594 -9.2778594 8.0864132 -4.4369225 5.3562357 23.339926 -9.2778594 0 237200 -9.278132 -9.278132 -0.22007613 -0.33213026 0.028927173 -0.3570253 -9.278132 0 237300 -9.2781334 -9.2781334 -0.020055249 -0.017943429 -0.021174334 -0.021047984 -9.2781334 0 237400 -9.2781335 -9.2781335 0.056588127 0.14671145 -0.0018434219 0.024896349 -9.2781335 0 237500 -9.2781335 -9.2781335 -0.00082766258 -0.0013160689 0.00012350349 -0.0012904223 -9.2781335 0 237600 -9.2781335 -9.2781335 -0.00094563819 -0.0003588853 -0.0017291029 -0.00074892635 -9.2781335 0 237700 -9.2781335 -9.2781335 -0.00023010976 -0.00067801653 0.00023112749 -0.00024344024 -9.2781335 0 237732 -9.2781335 -9.2781335 -2.2045739e-05 -2.0022631e-06 -5.8227877e-05 -5.9070763e-06 -9.2781335 0 Loop time of 2.55004 on 1 procs for 610 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 = -9.27785935934 -9.27813348471 -9.27813348471 Force two-norm initial, final = 0.0659152 1.93716e-07 Force max component initial, final = 0.0618081 1.54235e-07 Final line search alpha, max atom move = 1 1.54235e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3182 | 2.3182 | 2.3182 | 0.0 | 90.91 Neigh | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.99 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.66 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.020435 | 0.020435 | 0.020435 | 0.0 | 0.80 Other | | 0.1692 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 237732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237732 -9.274422 -9.274422 6.7865275 -4.1732183 4.1273671 20.405434 -9.274422 0 237800 -9.2746293 -9.2746293 -0.7985641 -1.2425385 -0.73216772 -0.42098609 -9.2746293 0 237900 -9.2746307 -9.2746307 0.040984925 0.06716206 -0.04087201 0.096664725 -9.2746307 0 238000 -9.2746308 -9.2746308 0.011121318 -0.017136976 0.052349744 -0.0018488147 -9.2746308 0 238100 -9.2746308 -9.2746308 -0.0013081088 -0.0040285922 -0.0034065659 0.0035108316 -9.2746308 0 238189 -9.2746308 -9.2746308 -5.9461036e-05 -0.00020383137 -0.00015035483 0.0001758031 -9.2746308 0 Loop time of 1.97406 on 1 procs for 457 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27442203444 -9.27463083475 -9.27463083475 Force two-norm initial, final = 0.057468 9.34377e-07 Force max component initial, final = 0.0540536 5.40133e-07 Final line search alpha, max atom move = 1 5.40133e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8334 | 1.8334 | 1.8334 | 0.0 | 92.87 Neigh | 0.0050039 | 0.0050039 | 0.0050039 | 0.0 | 0.25 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 2.22 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.03 Other | | 0.09119 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238189 -9.2716572 -9.2716572 5.7329336 -2.8262135 3.4092643 16.61575 -9.2716572 0 238200 -9.2717685 -9.2717685 -0.32046026 2.4619358 -1.5991632 -1.8241534 -9.2717685 0 238300 -9.2717937 -9.2717937 -0.23537857 -0.17602266 -0.064634245 -0.4654788 -9.2717937 0 238400 -9.2717946 -9.2717946 -0.12384894 -0.13986098 -0.15846945 -0.073216399 -9.2717946 0 238500 -9.2717952 -9.2717952 -0.14915594 -0.16272416 -0.15432113 -0.13042251 -9.2717952 0 238600 -9.2717959 -9.2717959 0.03985832 -0.049357331 0.15635495 0.012577336 -9.2717959 0 238700 -9.2717959 -9.2717959 0.0011169988 0.003745243 -0.00056684486 0.00017259832 -9.2717959 0 238793 -9.2717959 -9.2717959 -5.0336906e-05 -0.00012393798 -9.1685092e-05 6.461236e-05 -9.2717959 0 Loop time of 2.53756 on 1 procs for 604 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 = -9.27165719635 -9.27179593162 -9.27179593162 Force two-norm initial, final = 0.0465472 5.38692e-07 Force max component initial, final = 0.0440264 3.28487e-07 Final line search alpha, max atom move = 1 3.28487e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3736 | 2.3736 | 2.3736 | 0.0 | 93.54 Neigh | 0.0048685 | 0.0048685 | 0.0048685 | 0.0 | 0.19 Comm | 0.032866 | 0.032866 | 0.032866 | 0.0 | 1.30 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.03 Other | | 0.1253 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238793 -9.2696296 -9.2696296 4.5026737 -1.6042413 2.8328473 12.279415 -9.2696296 0 238800 -9.2696813 -9.2696813 0.47367732 -0.045028619 1.5478329 -0.081772341 -9.2696813 0 238900 -9.2697057 -9.2697057 0.024416425 -0.0019283595 0.030399002 0.044778633 -9.2697057 0 239000 -9.2697059 -9.2697059 -0.010511974 -0.0077401037 -0.0033851073 -0.02041071 -9.2697059 0 239100 -9.2697059 -9.2697059 0.031395387 0.05746778 0.022858372 0.013860008 -9.2697059 0 239200 -9.2697059 -9.2697059 -0.0017260898 -0.0013369461 -0.00094380898 -0.0028975142 -9.2697059 0 239277 -9.2697059 -9.2697059 0.00028391549 0.0002437957 0.00030066278 0.00030728799 -9.2697059 0 Loop time of 2.20053 on 1 procs for 484 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 = -9.26962962179 -9.26970591753 -9.26970591753 Force two-norm initial, final = 0.0343844 1.4209e-06 Force max component initial, final = 0.0325439 8.144e-07 Final line search alpha, max atom move = 1 8.144e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0232 | 2.0232 | 2.0232 | 0.0 | 91.94 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.17 Comm | 0.051297 | 0.051297 | 0.051297 | 0.0 | 2.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.1215 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 239277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239277 -9.2683699 -9.2683699 3.2023051 -0.61972911 1.8716248 8.3550197 -9.2683699 0 239300 -9.2683971 -9.2683971 -0.053984814 -0.35940731 -0.1623438 0.35979668 -9.2683971 0 239400 -9.2684014 -9.2684014 -0.10548448 0.19745837 0.065454421 -0.57936622 -9.2684014 0 239500 -9.2684021 -9.2684021 -0.13083741 -0.074465463 -0.11657574 -0.20147102 -9.2684021 0 239600 -9.2684022 -9.2684022 -0.030487829 -0.040291884 -0.045957497 -0.0052141069 -9.2684022 0 239700 -9.2684022 -9.2684022 0.00098600471 -0.0049560581 0.0025253571 0.0053887151 -9.2684022 0 239800 -9.2684022 -9.2684022 0.0035255168 0.0070302292 0.00017172532 0.003374596 -9.2684022 0 239900 -9.2684022 -9.2684022 -0.00014930907 -0.00022129862 -0.00046817998 0.00024155137 -9.2684022 0 239988 -9.2684022 -9.2684022 -1.2945576e-07 1.2360627e-05 5.9746504e-06 -1.8723645e-05 -9.2684022 0 Loop time of 2.98765 on 1 procs for 711 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26836992407 -9.26840222689 -9.26840222689 Force two-norm initial, final = 0.0231679 1.22837e-07 Force max component initial, final = 0.0221472 4.96322e-08 Final line search alpha, max atom move = 0.5 2.48161e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8203 | 2.8203 | 2.8203 | 0.0 | 94.40 Neigh | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.08 Comm | 0.065639 | 0.065639 | 0.065639 | 0.0 | 2.20 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.0983 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239988 -9.2679113 -9.2679113 0.006334602 -0.96741002 -0.71565025 1.7020641 -9.2679113 0 240000 -9.2679134 -9.2679134 0.020533876 -0.087430853 0.088899114 0.060133368 -9.2679134 0 240100 -9.2679138 -9.2679138 -0.00048234444 0.0019224966 -0.00074057922 -0.0026289507 -9.2679138 0 240200 -9.2679138 -9.2679138 4.395878e-05 1.3194604e-05 0.00040695984 -0.00028827811 -9.2679138 0 240257 -9.2679138 -9.2679138 -3.2038655e-06 -2.0406818e-06 -1.6813286e-05 9.2423716e-06 -9.2679138 0 Loop time of 1.18416 on 1 procs for 269 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 = -9.26791133358 -9.26791375464 -9.26791375464 Force two-norm initial, final = 0.00568553 5.13057e-08 Force max component initial, final = 0.00451236 4.45749e-08 Final line search alpha, max atom move = 1 4.45749e-08 Iterations, force evaluations = 269 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075498 | 0.0075498 | 0.0075498 | 0.0 | 0.64 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.03 Other | | 0.02357 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240257 -9.2682319 -9.2682319 -0.33827608 0.4549171 0.33376977 -1.8035151 -9.2682319 0 240300 -9.2682336 -9.2682336 0.14065149 0.14969926 0.082721948 0.18953328 -9.2682336 0 240400 -9.2682336 -9.2682336 0.0064542833 0.0084043166 0.0014163283 0.0095422051 -9.2682336 0 240500 -9.2682336 -9.2682336 1.5594816e-05 1.6140566e-05 4.5918803e-05 -1.527492e-05 -9.2682336 0 240600 -9.2682336 -9.2682336 5.4728957e-06 2.3363314e-06 1.5796803e-05 -1.7144472e-06 -9.2682336 0 240632 -9.2682336 -9.2682336 -9.7313812e-08 8.7298786e-07 -1.2524692e-06 8.7539889e-08 -9.2682336 0 Loop time of 1.61021 on 1 procs for 375 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 = -9.26823187252 -9.26823362243 -9.26823362243 Force two-norm initial, final = 0.00511393 7.83342e-09 Force max component initial, final = 0.00478135 3.32036e-09 Final line search alpha, max atom move = 0.5 1.66018e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 0.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.03 Other | | 0.09741 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240632 -9.269307 -9.269307 -2.172795 1.0767269 -1.2076624 -6.3874494 -9.269307 0 240700 -9.2693289 -9.2693289 -0.07000122 0.30555844 -0.44497531 -0.070586789 -9.2693289 0 240800 -9.2693292 -9.2693292 -8.0082947e-05 0.00019561964 0.0045476144 -0.0049834829 -9.2693292 0 240874 -9.2693292 -9.2693292 -0.00023434591 4.4940157e-05 0.00031596961 -0.0010639475 -9.2693292 0 Loop time of 1.05873 on 1 procs for 242 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 = -9.26930702498 -9.26932922939 -9.26932922939 Force two-norm initial, final = 0.0178419 3.82066e-06 Force max component initial, final = 0.0169337 2.82063e-06 Final line search alpha, max atom move = 1 2.82063e-06 Iterations, force evaluations = 242 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 96.70 Neigh | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.17 Comm | 0.006655 | 0.006655 | 0.006655 | 0.0 | 0.63 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.03 Other | | 0.02618 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240874 -9.2711251 -9.2711251 -3.9325447 1.3862523 -2.4430303 -10.740856 -9.2711251 0 240900 -9.2711844 -9.2711844 -0.096434323 -0.082130206 0.020051435 -0.2272242 -9.2711844 0 241000 -9.2711888 -9.2711888 -0.0083257422 0.02613977 0.084073368 -0.13519036 -9.2711888 0 241100 -9.271189 -9.271189 0.0035423359 -0.015134956 -0.018635119 0.044397083 -9.271189 0 241200 -9.271189 -9.271189 0.026796787 0.021308734 0.051408503 0.0076731251 -9.271189 0 241300 -9.2711891 -9.2711891 -0.0013926531 -0.0028235226 -0.0012034534 -0.00015098321 -9.2711891 0 241400 -9.2711891 -9.2711891 0.0016435309 0.002617059 0.0024291231 -0.00011558943 -9.2711891 0 241485 -9.2711891 -9.2711891 -7.5359589e-05 -9.6341234e-05 -0.00018800264 5.8265103e-05 -9.2711891 0 Loop time of 2.71787 on 1 procs for 611 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 = -9.2711251158 -9.27118905075 -9.27118905075 Force two-norm initial, final = 0.0300594 6.56744e-07 Force max component initial, final = 0.0284722 4.9829e-07 Final line search alpha, max atom move = 1 4.9829e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5131 | 2.5131 | 2.5131 | 0.0 | 92.46 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.61 Comm | 0.065674 | 0.065674 | 0.065674 | 0.0 | 2.42 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.03 Other | | 0.1215 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241485 -9.2736821 -9.2736821 -4.9712521 2.4787611 -2.8770831 -14.515434 -9.2736821 0 241500 -9.2737838 -9.2737838 0.69529744 -2.837489 4.0964188 0.82696255 -9.2737838 0 241600 -9.2738011 -9.2738011 -0.19397318 -0.30173 -0.0021957915 -0.27799373 -9.2738011 0 241700 -9.2738013 -9.2738013 -0.033577248 -0.066149479 -0.027743382 -0.0068388835 -9.2738013 0 241800 -9.2738014 -9.2738014 -0.0070706308 -0.019579927 0.00088537188 -0.0025173374 -9.2738014 0 241900 -9.2738014 -9.2738014 0.0011868501 0.00046553004 0.00018878507 0.0029062351 -9.2738014 0 242000 -9.2738014 -9.2738014 0.0045527546 0.0050212312 0.0049859453 0.0036510873 -9.2738014 0 242100 -9.2738014 -9.2738014 4.8117695e-06 0.00052239656 0.00093697886 -0.0014449401 -9.2738014 0 242191 -9.2738014 -9.2738014 -8.123057e-09 3.2361824e-06 -4.0140707e-06 7.5351919e-07 -9.2738014 0 Loop time of 3.12602 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27368209284 -9.27380139227 -9.27380139227 Force two-norm initial, final = 0.040625 5.25021e-08 Force max component initial, final = 0.0384715 1.06368e-08 Final line search alpha, max atom move = 0.5 5.3184e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9295 | 2.9295 | 2.9295 | 0.0 | 93.71 Neigh | 0.01697 | 0.01697 | 0.01697 | 0.0 | 0.54 Comm | 0.088169 | 0.088169 | 0.088169 | 0.0 | 2.82 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.03 Other | | 0.09031 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242191 -9.2769381 -9.2769381 -5.2185008 4.4393458 -3.2028653 -16.891983 -9.2769381 0 242200 -9.2770601 -9.2770601 -0.57017916 2.5900608 2.6747803 -6.9753786 -9.2770601 0 242300 -9.2771028 -9.2771028 0.14525199 0.099846545 -0.080975782 0.41688521 -9.2771028 0 242400 -9.2771114 -9.2771114 -0.015554353 -0.15249916 0.021928456 0.083907645 -9.2771114 0 242500 -9.2771114 -9.2771114 -0.010850057 -0.0051580571 -0.0015915672 -0.025800545 -9.2771114 0 242600 -9.2771114 -9.2771114 3.4056411e-05 4.0319072e-05 5.770239e-05 4.1477716e-06 -9.2771114 0 242700 -9.2771114 -9.2771114 1.9941215e-06 -6.9510192e-07 1.3215383e-06 5.3559282e-06 -9.2771114 0 242707 -9.2771114 -9.2771114 2.7224464e-07 1.1955432e-07 3.4108172e-07 3.560979e-07 -9.2771114 0 Loop time of 2.1799 on 1 procs for 516 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 = -9.2769380658 -9.27711144954 -9.27711144954 Force two-norm initial, final = 0.0481209 1.525e-09 Force max component initial, final = 0.0447605 9.43641e-10 Final line search alpha, max atom move = 1 9.43641e-10 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0336 | 2.0336 | 2.0336 | 0.0 | 93.29 Neigh | 0.0053582 | 0.0053582 | 0.0053582 | 0.0 | 0.25 Comm | 0.035537 | 0.035537 | 0.035537 | 0.0 | 1.63 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.03 Other | | 0.1046 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242707 -9.2807174 -9.2807174 -6.3701257 3.9507764 -3.6602735 -19.40088 -9.2807174 0 242800 -9.2809568 -9.2809568 -0.45382231 -0.71817926 0.22950861 -0.87279626 -9.2809568 0 242900 -9.2809591 -9.2809591 0.022144772 0.017452609 0.025040969 0.023940739 -9.2809591 0 243000 -9.2809591 -9.2809591 -0.0031010552 -0.0096308909 0.0052402062 -0.0049124809 -9.2809591 0 243100 -9.2809591 -9.2809591 0.00022948612 -0.00024813031 0.00028154929 0.00065503937 -9.2809591 0 243200 -9.2809591 -9.2809591 2.5721797e-05 1.3418584e-05 1.3535059e-05 5.0211748e-05 -9.2809591 0 243300 -9.2809591 -9.2809591 7.0276417e-06 3.0206444e-06 5.5124836e-06 1.2549797e-05 -9.2809591 0 243400 -9.2809591 -9.2809591 2.9908265e-06 7.954634e-08 4.6039041e-06 4.289029e-06 -9.2809591 0 243413 -9.2809591 -9.2809591 -3.9191417e-09 -3.3460366e-09 -6.2513601e-09 -2.1600283e-09 -9.2809591 0 Loop time of 2.52089 on 1 procs for 706 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28071743059 -9.28095913498 -9.28095913498 Force two-norm initial, final = 0.0545873 7.03839e-10 Force max component initial, final = 0.0513967 1.70818e-10 Final line search alpha, max atom move = 0.5 8.54088e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3714 | 2.3714 | 2.3714 | 0.0 | 94.07 Neigh | 0.02552 | 0.02552 | 0.02552 | 0.0 | 1.01 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 1.32 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.0897 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 243413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243413 -9.2848388 -9.2848388 -6.7641289 4.5752741 -4.3708081 -20.496853 -9.2848388 0 243500 -9.2850963 -9.2850963 -0.1638421 0.40207987 0.087459638 -0.98106581 -9.2850963 0 243600 -9.2851005 -9.2851005 -0.075963808 0.17963197 -0.16159479 -0.24592861 -9.2851005 0 243700 -9.2851006 -9.2851006 6.7122238e-07 0.028162322 0.012947531 -0.04110784 -9.2851006 0 243800 -9.2851007 -9.2851007 0.045356981 0.084593375 -0.049587274 0.10106484 -9.2851007 0 243900 -9.2851007 -9.2851007 -0.002762227 -0.0015389906 -0.004092663 -0.0026550275 -9.2851007 0 244000 -9.2851007 -9.2851007 0.0014918974 0.0024041448 0.00059898675 0.0014725606 -9.2851007 0 244088 -9.2851007 -9.2851007 8.568287e-05 0.00010385042 3.199792e-05 0.00012120027 -9.2851007 0 Loop time of 2.93638 on 1 procs for 675 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 = -9.28483884463 -9.28510072278 -9.28510072278 Force two-norm initial, final = 0.0581288 4.41759e-07 Force max component initial, final = 0.0542826 3.21001e-07 Final line search alpha, max atom move = 1 3.21001e-07 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8237 | 2.8237 | 2.8237 | 0.0 | 96.16 Neigh | 0.0059783 | 0.0059783 | 0.0059783 | 0.0 | 0.20 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.66 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 Other | | 0.08627 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244088 -9.288761 -9.288761 -7.2106907 4.1432977 -5.686615 -20.088755 -9.288761 0 244100 -9.2889619 -9.2889619 0.34875639 -2.9104519 2.386488 1.5702331 -9.2889619 0 244200 -9.2890062 -9.2890062 0.040864398 0.039401289 0.0879186 -0.0047266947 -9.2890062 0 244300 -9.2890063 -9.2890063 -0.012371781 -0.012475152 -0.020371663 -0.0042685265 -9.2890063 0 244400 -9.2890063 -9.2890063 0.0092293559 0.0089233815 0.010805005 0.007959681 -9.2890063 0 244500 -9.2890063 -9.2890063 0.00048788111 0.00099343832 0.000536191 -6.5985999e-05 -9.2890063 0 244600 -9.2890063 -9.2890063 6.4896096e-06 8.4170842e-06 9.974216e-06 1.0775288e-06 -9.2890063 0 244700 -9.2890063 -9.2890063 2.9444374e-06 -7.984712e-07 1.5889431e-06 8.0428402e-06 -9.2890063 0 244726 -9.2890063 -9.2890063 3.8235184e-06 5.0561475e-06 7.091055e-06 -6.7664736e-07 -9.2890063 0 Loop time of 2.84541 on 1 procs for 638 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 = -9.28876098259 -9.2890063139 -9.2890063139 Force two-norm initial, final = 0.057579 2.31837e-08 Force max component initial, final = 0.0531865 1.87706e-08 Final line search alpha, max atom move = 1 1.87706e-08 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7114 | 2.7114 | 2.7114 | 0.0 | 95.29 Neigh | 0.011343 | 0.011343 | 0.011343 | 0.0 | 0.40 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.69 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.102 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 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 : 244726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244726 -9.2918497 -9.2918497 -5.2656217 5.4153964 -5.8607697 -15.351492 -9.2918497 0 244800 -9.2919896 -9.2919896 -0.046975701 0.073472394 0.25641467 -0.47081417 -9.2919896 0 244900 -9.291994 -9.291994 -0.4453634 -0.49608223 -0.037527034 -0.80248095 -9.291994 0 245000 -9.2919945 -9.2919945 0.042407049 0.062006492 -0.0053483801 0.070563036 -9.2919945 0 245100 -9.2919945 -9.2919945 0.012720965 0.012286399 0.012891675 0.012984822 -9.2919945 0 245200 -9.2919945 -9.2919945 0.0015795071 -0.0017545923 0.0011546423 0.0053384712 -9.2919945 0 245288 -9.2919945 -9.2919945 1.0239981e-05 2.0805638e-05 1.2950461e-05 -3.0361551e-06 -9.2919945 0 Loop time of 2.43434 on 1 procs for 562 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 = -9.29184967264 -9.29199453846 -9.29199453846 Force two-norm initial, final = 0.0466918 8.05114e-08 Force max component initial, final = 0.0406323 5.50462e-08 Final line search alpha, max atom move = 1 5.50462e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3291 | 2.3291 | 2.3291 | 0.0 | 95.68 Neigh | 0.0053635 | 0.0053635 | 0.0053635 | 0.0 | 0.22 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 1.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.03 Other | | 0.07165 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245288 -9.2932024 -9.2932024 -2.7788895 5.4879002 -6.3818025 -7.4427662 -9.2932024 0 245300 -9.2932285 -9.2932285 -0.32436341 0.88355945 -1.4893016 -0.36734806 -9.2932285 0 245400 -9.2932346 -9.2932346 0.10227782 0.10353889 0.14367045 0.059624109 -9.2932346 0 245500 -9.2932346 -9.2932346 -0.0029547292 -0.017608112 0.0019782455 0.0067656786 -9.2932346 0 245600 -9.2932346 -9.2932346 -0.0015311032 -0.0022300678 -0.0052453553 0.0028821134 -9.2932346 0 245700 -9.2932346 -9.2932346 0.0009894068 0.00094733098 0.00036659708 0.0016542924 -9.2932346 0 245800 -9.2932346 -9.2932346 0.00042498492 0.00042384184 0.0001762318 0.00067488111 -9.2932346 0 245820 -9.2932346 -9.2932346 -3.8141338e-07 -2.4054637e-05 -0.00023826063 0.00026117102 -9.2932346 0 Loop time of 2.21173 on 1 procs for 532 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 = -9.2932023939 -9.29323458917 -9.29323458917 Force two-norm initial, final = 0.0300102 1.01884e-06 Force max component initial, final = 0.0196954 6.9114e-07 Final line search alpha, max atom move = 1 6.9114e-07 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 92.71 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.79 Comm | 0.030748 | 0.030748 | 0.030748 | 0.0 | 1.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.03 Other | | 0.1121 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245820 -9.2920451 -9.2920451 2.3012533 5.5734537 -4.6557976 5.9861036 -9.2920451 0 245900 -9.2920665 -9.2920665 0.12038123 0.16759475 0.10087753 0.092671402 -9.2920665 0 246000 -9.2920667 -9.2920667 -0.029787395 -0.021455195 -0.047270154 -0.020636837 -9.2920667 0 246100 -9.2920667 -9.2920667 0.024313791 0.046128044 0.017687412 0.009125917 -9.2920667 0 246200 -9.2920667 -9.2920667 0.022492394 0.02338101 0.024904954 0.019191217 -9.2920667 0 246300 -9.2920667 -9.2920667 -0.0070801116 -0.003332356 -0.010222827 -0.0076851516 -9.2920667 0 246398 -9.2920667 -9.2920667 -0.00020831352 -0.00038833178 0.00014782716 -0.00038443594 -9.2920667 0 Loop time of 2.44537 on 1 procs for 578 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29204509996 -9.29206668813 -9.29206668813 Force two-norm initial, final = 0.0251581 1.5018e-06 Force max component initial, final = 0.0158391 1.02749e-06 Final line search alpha, max atom move = 1 1.02749e-06 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3254 | 2.3254 | 2.3254 | 0.0 | 95.09 Neigh | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.07 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 1.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.03 Other | | 0.08827 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246398 -9.288298 -9.288298 7.1577875 4.9841554 -3.5197933 20.009001 -9.288298 0 246400 -9.2883103 -9.2883103 -0.18654117 0.71550563 1.433187 -2.7083162 -9.2883103 0 246500 -9.2885092 -9.2885092 -0.66152672 -0.30044628 -0.93969484 -0.74443903 -9.2885092 0 246600 -9.2885124 -9.2885124 -0.029739001 0.14327393 -0.11448784 -0.11800309 -9.2885124 0 246700 -9.2885126 -9.2885126 0.055743703 0.033375064 0.097344762 0.036511284 -9.2885126 0 246800 -9.2885126 -9.2885126 0.061540165 0.056937147 0.11110252 0.01658083 -9.2885126 0 246900 -9.2885126 -9.2885126 0.030552362 0.052050546 0.037716386 0.0018901541 -9.2885126 0 247000 -9.2885127 -9.2885127 0.0066654863 0.010091961 0.010616318 -0.00071181936 -9.2885127 0 247100 -9.2885127 -9.2885127 -0.00047324332 -0.00028314394 -0.00087105164 -0.00026553437 -9.2885127 0 247192 -9.2885127 -9.2885127 -0.000318541 -0.00016370551 -0.00021149899 -0.0005804185 -9.2885127 0 Loop time of 3.50038 on 1 procs for 794 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28829804933 -9.28851265668 -9.28851265668 Force two-norm initial, final = 0.0566396 1.77127e-06 Force max component initial, final = 0.0529477 1.53581e-06 Final line search alpha, max atom move = 1 1.53581e-06 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3439 | 3.3439 | 3.3439 | 0.0 | 95.53 Neigh | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.73 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.65 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.03 Other | | 0.1072 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247192 -9.2825769 -9.2825769 10.921313 2.6950917 -1.9766403 32.045487 -9.2825769 0 247200 -9.2829283 -9.2829283 -1.2729238 -0.58504234 0.73538549 -3.9691145 -9.2829283 0 247300 -9.2830886 -9.2830886 0.041608972 0.66612837 -0.24439352 -0.29690793 -9.2830886 0 247400 -9.2830935 -9.2830935 0.10328798 0.15652018 0.015721228 0.13762252 -9.2830935 0 247500 -9.2830943 -9.2830943 0.16918208 0.19352561 0.16555824 0.14846238 -9.2830943 0 247600 -9.2830949 -9.2830949 0.03053596 0.054411457 0.020531846 0.016664579 -9.2830949 0 247700 -9.2830949 -9.2830949 -0.0018764302 0.0055691231 0.0074661842 -0.018664598 -9.2830949 0 247800 -9.2830949 -9.2830949 -0.0031498998 -0.0041226731 -0.0023214424 -0.0030055838 -9.2830949 0 247900 -9.2830949 -9.2830949 1.1994868e-06 8.449689e-05 9.4616177e-05 -0.00017551461 -9.2830949 0 248000 -9.2830949 -9.2830949 -0.0010599143 -0.0010702237 -0.0018999061 -0.00020961316 -9.2830949 0 248100 -9.2830949 -9.2830949 -4.8767063e-05 -3.099045e-05 -0.00010177046 -1.3540276e-05 -9.2830949 0 248200 -9.2830949 -9.2830949 -5.0421646e-05 -3.1154469e-05 -0.00010795434 -1.2156132e-05 -9.2830949 0 248249 -9.2830949 -9.2830949 -2.7682321e-07 -3.0982493e-07 -1.240113e-07 -3.9663342e-07 -9.2830949 0 Loop time of 4.51323 on 1 procs for 1057 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 = -9.2825769485 -9.28309494287 -9.28309494287 Force two-norm initial, final = 0.0873796 8.81925e-08 Force max component initial, final = 0.0848201 2.36544e-08 Final line search alpha, max atom move = 0.5 1.18272e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2872 | 4.2872 | 4.2872 | 0.0 | 94.99 Neigh | 0.0097938 | 0.0097938 | 0.0097938 | 0.0 | 0.22 Comm | 0.046153 | 0.046153 | 0.046153 | 0.0 | 1.02 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.03 Other | | 0.1686 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 248249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248249 -9.2758923 -9.2758923 13.681557 1.8262165 -0.68606198 39.904515 -9.2758923 0 248300 -9.2766376 -9.2766376 1.0393695 -1.0454626 0.25594869 3.9076225 -9.2766376 0 248400 -9.2766569 -9.2766569 -0.049513249 -0.11066241 -0.031680403 -0.0061969367 -9.2766569 0 248500 -9.2766571 -9.2766571 -0.0051475338 -0.12918446 0.093854269 0.01988759 -9.2766571 0 248600 -9.2766572 -9.2766572 0.0048642276 0.013860474 0.0052758003 -0.0045435911 -9.2766572 0 248700 -9.2766572 -9.2766572 -0.0032198146 -0.0016960013 -0.00049730632 -0.0074661362 -9.2766572 0 248800 -9.2766572 -9.2766572 -3.7446673e-05 -3.2598794e-05 -0.00013612084 5.6379612e-05 -9.2766572 0 248900 -9.2766572 -9.2766572 -1.7746487e-05 4.0902656e-06 -1.8919375e-06 -5.5437789e-05 -9.2766572 0 248930 -9.2766572 -9.2766572 -9.9959342e-07 -1.2800061e-06 -2.4941911e-06 7.7541693e-07 -9.2766572 0 Loop time of 2.97825 on 1 procs for 681 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27589225438 -9.27665723515 -9.27665723515 Force two-norm initial, final = 0.108347 2.00366e-08 Force max component initial, final = 0.105663 6.60745e-09 Final line search alpha, max atom move = 1 6.60745e-09 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7798 | 2.7798 | 2.7798 | 0.0 | 93.34 Neigh | 0.0606 | 0.0606 | 0.0606 | 0.0 | 2.03 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 1.08 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.03 Other | | 0.1047 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248930 -9.2691403 -9.2691403 15.049784 1.3778124 0.6839555 43.087585 -9.2691403 0 249000 -9.2699756 -9.2699756 -2.568994 -3.426359 -2.0077698 -2.2728532 -9.2699756 0 249100 -9.2700017 -9.2700017 0.35349731 0.59511047 0.15075143 0.31463003 -9.2700017 0 249200 -9.2700026 -9.2700026 0.054494299 0.055186298 0.16415593 -0.055859329 -9.2700026 0 249300 -9.2700037 -9.2700037 0.0036690854 0.083105237 -0.043194344 -0.028903638 -9.2700037 0 249400 -9.2700038 -9.2700038 0.017465409 0.012148726 0.037996336 0.0022511637 -9.2700038 0 249500 -9.2700038 -9.2700038 0.0033243715 0.0006655078 0.0063698408 0.002937766 -9.2700038 0 249600 -9.2700038 -9.2700038 0.0012245043 -0.0012250058 0.0032549447 0.0016435739 -9.2700038 0 249633 -9.2700038 -9.2700038 -0.00027091619 -0.00040233452 -0.00048812466 7.7710623e-05 -9.2700038 0 Loop time of 3.06573 on 1 procs for 703 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 = -9.26914033539 -9.27000380939 -9.27000380939 Force two-norm initial, final = 0.116904 3.04294e-06 Force max component initial, final = 0.114148 1.29379e-06 Final line search alpha, max atom move = 1 1.29379e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8964 | 2.8964 | 2.8964 | 0.0 | 94.48 Neigh | 0.008601 | 0.008601 | 0.008601 | 0.0 | 0.28 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 0.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.03 Other | | 0.1391 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 249633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249633 -9.2628473 -9.2628473 14.229246 -0.013579238 0.5198025 42.181516 -9.2628473 0 249700 -9.2636468 -9.2636468 -1.7573287 0.17895193 -2.3767132 -3.074225 -9.2636468 0 249800 -9.2636596 -9.2636596 0.01180642 0.017276458 -0.088685063 0.10682787 -9.2636596 0 249900 -9.2636603 -9.2636603 0.021031088 -0.082206419 0.22700639 -0.08170671 -9.2636603 0 250000 -9.2636607 -9.2636607 -0.11676855 -0.087877756 -0.14558079 -0.11684709 -9.2636607 0 250100 -9.2636608 -9.2636608 -0.022850247 -0.013317178 -0.023925542 -0.03130802 -9.2636608 0 250200 -9.2636608 -9.2636608 -0.0058075408 -0.0036254901 -0.0058702163 -0.007926916 -9.2636608 0 250300 -9.2636608 -9.2636608 -0.0026070814 -0.0019600667 -0.0021297561 -0.0037314215 -9.2636608 0 250400 -9.2636608 -9.2636608 -0.00050338255 0.0017242218 -0.0018186583 -0.0014157111 -9.2636608 0 250500 -9.2636608 -9.2636608 -2.1722408e-05 0.00020845073 -6.6379576e-05 -0.00020723838 -9.2636608 0 250600 -9.2636608 -9.2636608 6.9907335e-06 1.2058928e-05 5.3166524e-06 3.59662e-06 -9.2636608 0 Loop time of 4.26571 on 1 procs for 967 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26284730472 -9.26366077452 -9.26366077452 Force two-norm initial, final = 0.114367 4.8486e-08 Force max component initial, final = 0.11181 3.1985e-08 Final line search alpha, max atom move = 1 3.1985e-08 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0537 | 4.0537 | 4.0537 | 0.0 | 95.03 Neigh | 0.013101 | 0.013101 | 0.013101 | 0.0 | 0.31 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 0.86 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.03 Other | | 0.1606 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 250600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250600 -9.2572408 -9.2572408 12.995978 -1.7724459 1.0426332 39.717747 -9.2572408 0 250700 -9.2579378 -9.2579378 -0.041910587 0.019374573 -0.083521019 -0.061585315 -9.2579378 0 250800 -9.2579427 -9.2579427 -0.0016512813 -0.023347894 0.0082475265 0.010146524 -9.2579427 0 250900 -9.2579428 -9.2579428 0.021308769 0.0066155798 0.026461192 0.030849537 -9.2579428 0 251000 -9.2579428 -9.2579428 -0.0067165213 -0.0089793537 -0.010705509 -0.00046470128 -9.2579428 0 251100 -9.2579428 -9.2579428 9.9449165e-05 -1.4861986e-05 1.6467218e-05 0.00029674226 -9.2579428 0 251156 -9.2579428 -9.2579428 -0.00058356804 -0.00071866995 -0.00065320423 -0.00037882992 -9.2579428 0 Loop time of 2.42267 on 1 procs for 556 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 = -9.25724078179 -9.25794282709 -9.25794282709 Force two-norm initial, final = 0.10773 2.77678e-06 Force max component initial, final = 0.105338 1.90721e-06 Final line search alpha, max atom move = 1 1.90721e-06 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3219 | 2.3219 | 2.3219 | 0.0 | 95.84 Neigh | 0.0072176 | 0.0072176 | 0.0072176 | 0.0 | 0.30 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 1.18 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.06418 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 251156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251156 -9.2524333 -9.2524333 11.077301 -1.946526 0.68842997 34.489999 -9.2524333 0 251200 -9.2529471 -9.2529471 0.069308971 0.35090339 0.065995542 -0.20897202 -9.2529471 0 251300 -9.2529753 -9.2529753 0.031237907 0.047401805 -0.015842539 0.062154455 -9.2529753 0 251400 -9.2529755 -9.2529755 0.022831933 0.02379188 0.0087773475 0.035926572 -9.2529755 0 251500 -9.2529755 -9.2529755 0.015666988 0.0060809946 0.025764582 0.015155387 -9.2529755 0 251600 -9.2529755 -9.2529755 0.00072854303 0.00065283438 0.00072013913 0.00081265559 -9.2529755 0 251700 -9.2529755 -9.2529755 0.00035995189 0.00054962983 0.00049404844 3.6177386e-05 -9.2529755 0 251744 -9.2529755 -9.2529755 -7.4634171e-06 -4.3244902e-05 -3.4068237e-05 5.4922888e-05 -9.2529755 0 Loop time of 2.52296 on 1 procs for 588 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25243331173 -9.25297549205 -9.25297549205 Force two-norm initial, final = 0.0936532 2.11749e-07 Force max component initial, final = 0.091521 1.45738e-07 Final line search alpha, max atom move = 1 1.45738e-07 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3307 | 2.3307 | 2.3307 | 0.0 | 92.38 Neigh | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.84 Comm | 0.04174 | 0.04174 | 0.04174 | 0.0 | 1.65 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.1285 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251744 -9.2483588 -9.2483588 9.3990777 -2.0230294 0.64877467 29.571488 -9.2483588 0 251800 -9.2487469 -9.2487469 -1.7450955 -2.3980703 -1.2784854 -1.5587307 -9.2487469 0 251900 -9.2487593 -9.2487593 -0.12587017 -0.3018613 -0.12866092 0.052911717 -9.2487593 0 252000 -9.2487594 -9.2487594 -0.05199095 -0.12182669 0.062266842 -0.096413 -9.2487594 0 252100 -9.2487597 -9.2487597 -0.026042522 0.1531199 -0.10191733 -0.12933013 -9.2487597 0 252200 -9.2487598 -9.2487598 -0.00022759535 -0.0014553377 0.0010101608 -0.00023760914 -9.2487598 0 252282 -9.2487598 -9.2487598 6.1236336e-05 0.00015262759 9.6895133e-05 -6.5813721e-05 -9.2487598 0 Loop time of 2.24744 on 1 procs for 538 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24835884962 -9.24875980148 -9.24875980148 Force two-norm initial, final = 0.0803547 7.09722e-07 Force max component initial, final = 0.0785063 4.05383e-07 Final line search alpha, max atom move = 1 4.05383e-07 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1294 | 2.1294 | 2.1294 | 0.0 | 94.75 Neigh | 0.028849 | 0.028849 | 0.028849 | 0.0 | 1.28 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.67 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.03 Other | | 0.0733 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 252282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252282 -9.2450339 -9.2450339 7.0715969 -2.4403429 0.1560816 23.499052 -9.2450339 0 252300 -9.2452649 -9.2452649 -0.78343603 0.90974899 1.1551917 -4.4152487 -9.2452649 0 252400 -9.245299 -9.245299 -0.054872731 -0.12352529 -0.17856551 0.1374726 -9.245299 0 252500 -9.2452991 -9.2452991 0.021317114 0.028688704 0.031495455 0.0037671815 -9.2452991 0 252600 -9.2452991 -9.2452991 -0.015833644 -0.0075996462 0.001549733 -0.041451019 -9.2452991 0 252700 -9.2452991 -9.2452991 -7.69322e-05 -0.00013371688 -8.177131e-05 -1.5308405e-05 -9.2452991 0 252744 -9.2452991 -9.2452991 -3.4073559e-06 -1.9619436e-06 -5.8963423e-06 -2.3637817e-06 -9.2452991 0 Loop time of 2.06338 on 1 procs for 462 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 = -9.24503393568 -9.24529914532 -9.24529914532 Force two-norm initial, final = 0.0641023 2.18507e-08 Force max component initial, final = 0.0624109 1.56647e-08 Final line search alpha, max atom move = 1 1.56647e-08 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 93.02 Neigh | 0.056958 | 0.056958 | 0.056958 | 0.0 | 2.76 Comm | 0.029469 | 0.029469 | 0.029469 | 0.0 | 1.43 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.03 Other | | 0.0568 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 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 : 252744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252744 -9.2424112 -9.2424112 6.0510637 -1.645248 0.43567718 19.362762 -9.2424112 0 252800 -9.2425795 -9.2425795 -0.23365499 -0.11890135 -0.20321283 -0.37885078 -9.2425795 0 252900 -9.2425867 -9.2425867 0.04197053 0.030711564 -0.0082311858 0.10343121 -9.2425867 0 253000 -9.2425869 -9.2425869 0.062795262 0.09310301 0.099598791 -0.0043160166 -9.2425869 0 253100 -9.2425869 -9.2425869 -0.00018741523 0.030646973 -0.022902453 -0.0083067654 -9.2425869 0 253200 -9.2425869 -9.2425869 0.0061165605 0.015137771 -0.0017888495 0.0050007597 -9.2425869 0 253300 -9.2425869 -9.2425869 -0.0025023711 -0.00049993885 -0.0044238695 -0.0025833051 -9.2425869 0 253400 -9.2425869 -9.2425869 -0.00058396309 -0.004708662 -0.00039591731 0.0033526901 -9.2425869 0 253500 -9.2425869 -9.2425869 7.5155044e-05 8.513892e-05 -5.2115627e-05 0.00019244184 -9.2425869 0 253600 -9.2425869 -9.2425869 -7.4653406e-05 -1.9177342e-05 -2.3429082e-05 -0.00018135379 -9.2425869 0 253679 -9.2425869 -9.2425869 4.5196342e-06 1.2905089e-06 7.8330322e-07 1.1485091e-05 -9.2425869 0 Loop time of 4.02796 on 1 procs for 935 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 = -9.24241124048 -9.24258689978 -9.24258689978 Force two-norm initial, final = 0.052681 3.08277e-08 Force max component initial, final = 0.0514422 3.05131e-08 Final line search alpha, max atom move = 1 3.05131e-08 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8101 | 3.8101 | 3.8101 | 0.0 | 94.59 Neigh | 0.0059559 | 0.0059559 | 0.0059559 | 0.0 | 0.15 Comm | 0.063839 | 0.063839 | 0.063839 | 0.0 | 1.58 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.03 Other | | 0.1467 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253679 -9.2404755 -9.2404755 4.4677444 -1.2897051 0.32173615 14.371202 -9.2404755 0 253700 -9.2405613 -9.2405613 0.071231898 0.0033307753 -0.063310139 0.27367506 -9.2405613 0 253800 -9.2405736 -9.2405736 0.28538653 -0.11004424 0.4935269 0.47267695 -9.2405736 0 253900 -9.2405737 -9.2405737 -0.020124754 -0.042041877 0.0042118671 -0.022544251 -9.2405737 0 254000 -9.2405737 -9.2405737 0.00061648139 -0.0011229914 0.0031581845 -0.00018574901 -9.2405737 0 254100 -9.2405737 -9.2405737 2.1117579e-05 0.00041793174 -5.2240723e-05 -0.00030233828 -9.2405737 0 254200 -9.2405737 -9.2405737 -1.2454345e-07 -1.0945735e-06 -2.2530021e-06 2.9739453e-06 -9.2405737 0 254300 -9.2405737 -9.2405737 -2.017122e-07 5.3058025e-07 6.4968169e-07 -1.7853985e-06 -9.2405737 0 254386 -9.2405737 -9.2405737 -3.8061188e-10 -2.1507848e-10 -5.1018351e-10 -4.1657364e-10 -9.2405737 0 Loop time of 3.11668 on 1 procs for 707 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24047550359 -9.24057367637 -9.24057367637 Force two-norm initial, final = 0.0391164 3.46408e-12 Force max component initial, final = 0.0381916 1.35608e-12 Final line search alpha, max atom move = 0.5 6.7804e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9127 | 2.9127 | 2.9127 | 0.0 | 93.46 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 0.18 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 0.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.03 Other | | 0.1773 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 254386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254386 -9.239189 -9.239189 2.9537855 -0.88021606 0.20650342 9.535069 -9.239189 0 254400 -9.2392239 -9.2392239 -0.15438646 0.58574302 0.75735565 -1.8062581 -9.2392239 0 254500 -9.2392328 -9.2392328 -0.0073438449 0.090945487 -0.046644537 -0.066332485 -9.2392328 0 254600 -9.2392329 -9.2392329 -0.011819111 -0.031737059 -0.011587502 0.0078672294 -9.2392329 0 254700 -9.2392329 -9.2392329 -0.0015105997 -0.01232924 0.002932433 0.004865008 -9.2392329 0 254800 -9.2392329 -9.2392329 -0.0014348281 -0.0026123967 0.00025330822 -0.0019453957 -9.2392329 0 254837 -9.2392329 -9.2392329 0.00011995206 0.00020568896 1.3103491e-05 0.00014106371 -9.2392329 0 Loop time of 1.95491 on 1 procs for 451 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 = -9.23918900279 -9.23923291123 -9.23923291123 Force two-norm initial, final = 0.025959 1.01117e-06 Force max component initial, final = 0.0253449 5.46822e-07 Final line search alpha, max atom move = 1 5.46822e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8406 | 1.8406 | 1.8406 | 0.0 | 94.15 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.18 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 1.32 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.03 Other | | 0.08431 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254837 -9.2385333 -9.2385333 1.5021886 -0.44448316 0.093014399 4.8580345 -9.2385333 0 254900 -9.2385448 -9.2385448 4.6197325e-05 -0.020419554 0.016878984 0.0036791619 -9.2385448 0 255000 -9.2385449 -9.2385449 -0.0044841532 -0.0033642745 -0.010896466 0.00080828105 -9.2385449 0 255100 -9.2385449 -9.2385449 0.00086885278 0.0014395946 0.00069274475 0.00047421893 -9.2385449 0 255111 -9.2385449 -9.2385449 0.00011834606 0.00063247964 -8.4212837e-05 -0.00019322862 -9.2385449 0 Loop time of 1.22735 on 1 procs for 274 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2385333024 -9.23854489802 -9.23854489802 Force two-norm initial, final = 0.0132246 3.10121e-06 Force max component initial, final = 0.0129149 1.68156e-06 Final line search alpha, max atom move = 1 1.68156e-06 Iterations, force evaluations = 274 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 95.84 Neigh | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.16 Comm | 0.0080948 | 0.0080948 | 0.0080948 | 0.0 | 0.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.03 Other | | 0.04047 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255111 -9.2384989 -9.2384989 0.10116087 -0.0043976592 -0.017750925 0.32563119 -9.2384989 0 255200 -9.2384989 -9.2384989 -0.0016536983 -0.0045358665 -0.0027642018 0.0023389733 -9.2384989 0 255300 -9.2384989 -9.2384989 -0.00044457056 -0.00015502823 -0.00050399343 -0.00067469002 -9.2384989 0 Loop time of 0.860719 on 1 procs for 189 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2384988537 -9.23849890758 -9.23849890758 Force two-norm initial, final = 0.000884436 2.32784e-06 Force max component initial, final = 0.000865742 1.79377e-06 Final line search alpha, max atom move = 1 1.79377e-06 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82473 | 0.82473 | 0.82473 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 2.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.04 Other | | 0.01757 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255300 -9.2390856 -9.2390856 -1.262682 0.4203327 -0.12574449 -4.0826344 -9.2390856 0 255400 -9.239094 -9.239094 -0.0011875984 -0.0090469999 0.023324447 -0.017840242 -9.239094 0 255500 -9.239094 -9.239094 -0.0046696826 -0.016067863 0.0025388739 -0.00048005832 -9.239094 0 255600 -9.239094 -9.239094 0.0064837349 -0.0020718239 0.013899928 0.0076231009 -9.239094 0 255700 -9.2390941 -9.2390941 -0.0033621423 -0.0041768168 -0.0021692562 -0.003740354 -9.2390941 0 255800 -9.2390941 -9.2390941 0.00023364247 -4.1196515e-05 0.00070321121 3.891271e-05 -9.2390941 0 255900 -9.2390941 -9.2390941 -1.9247225e-06 -6.5061556e-06 -3.2696198e-06 4.001608e-06 -9.2390941 0 255949 -9.2390941 -9.2390941 1.7558449e-07 -2.298161e-06 1.0395077e-06 1.7854068e-06 -9.2390941 0 Loop time of 2.74971 on 1 procs for 649 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23908558291 -9.23909405926 -9.23909405926 Force two-norm initial, final = 0.0111282 8.27949e-09 Force max component initial, final = 0.0108544 6.10963e-09 Final line search alpha, max atom move = 1 6.10963e-09 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6181 | 2.6181 | 2.6181 | 0.0 | 95.21 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.03 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.67 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.03 Other | | 0.1116 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255949 -9.2403029 -9.2403029 -2.600259 0.81524908 -0.22954618 -8.3864798 -9.2403029 0 256000 -9.2403383 -9.2403383 -0.10427631 -0.42660356 -0.20577072 0.31954536 -9.2403383 0 256100 -9.2403393 -9.2403393 0.03785255 -0.0094232703 0.17416485 -0.051183927 -9.2403393 0 256200 -9.2403394 -9.2403394 0.00020112042 0.0066645555 0.0059431255 -0.01200432 -9.2403394 0 256300 -9.2403394 -9.2403394 -7.190437e-05 -1.7137378e-05 -0.00017710178 -2.1473949e-05 -9.2403394 0 256316 -9.2403394 -9.2403394 1.6138062e-07 -3.499879e-06 1.7508372e-06 2.2331837e-06 -9.2403394 0 Loop time of 1.6504 on 1 procs for 367 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24030288221 -9.24033936993 -9.24033936993 Force two-norm initial, final = 0.0228451 8.8257e-08 Force max component initial, final = 0.0222955 1.95381e-08 Final line search alpha, max atom move = 0.5 9.76903e-09 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 94.00 Neigh | 0.002667 | 0.002667 | 0.002667 | 0.0 | 0.16 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 0.62 Output | 0.015681 | 0.015681 | 0.015681 | 0.0 | 0.95 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.03 Other | | 0.07003 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 256316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256316 -9.2421689 -9.2421689 -3.9234648 1.1625266 -0.32981717 -12.603104 -9.2421689 0 256400 -9.2422506 -9.2422506 -0.31223134 -0.42687514 -0.33874761 -0.17107128 -9.2422506 0 256500 -9.2422527 -9.2422527 0.059754905 0.12478208 0.081624355 -0.027141723 -9.2422527 0 256600 -9.2422529 -9.2422529 -0.016145061 -0.058235358 -0.014985687 0.024785861 -9.2422529 0 256700 -9.242253 -9.242253 -0.00098779505 0.001670036 -0.00096505005 -0.0036683711 -9.242253 0 256800 -9.242253 -9.242253 -0.003018806 0.00091887097 -0.0054360862 -0.0045392026 -9.242253 0 256900 -9.242253 -9.242253 -6.4407438e-06 -3.3341444e-05 -4.9540589e-05 6.3559802e-05 -9.242253 0 256972 -9.242253 -9.242253 -1.2301144e-05 -3.215524e-05 5.291922e-06 -1.0040116e-05 -9.242253 0 Loop time of 2.45908 on 1 procs for 656 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24216892292 -9.24225300703 -9.24225300703 Force two-norm initial, final = 0.0343148 9.07655e-08 Force max component initial, final = 0.0335009 8.54543e-08 Final line search alpha, max atom move = 1 8.54543e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2702 | 2.2702 | 2.2702 | 0.0 | 92.32 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 1.34 Comm | 0.031389 | 0.031389 | 0.031389 | 0.0 | 1.28 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.04 Other | | 0.1235 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256972 -9.244709 -9.244709 -5.2384012 1.4437434 -0.42389292 -16.735054 -9.244709 0 257000 -9.2448491 -9.2448491 -1.3095451 -2.651294 0.74211296 -2.0194542 -9.2448491 0 257100 -9.24486 -9.24486 -0.17849266 -0.33482259 -0.19971916 -0.00093624916 -9.24486 0 257200 -9.2448603 -9.2448603 0.015273378 -0.041481556 -0.036367968 0.12366966 -9.2448603 0 257300 -9.2448604 -9.2448604 -0.00091216979 -0.010886522 0.0063825273 0.0017674857 -9.2448604 0 257400 -9.2448604 -9.2448604 -0.0043591336 -0.0042997323 0.0019013864 -0.010679055 -9.2448604 0 257500 -9.2448604 -9.2448604 -3.8177057e-05 5.8260606e-06 -4.6437142e-05 -7.3920089e-05 -9.2448604 0 257594 -9.2448604 -9.2448604 -6.9287214e-07 2.4496041e-08 6.2172939e-06 -8.3204063e-06 -9.2448604 0 Loop time of 2.7218 on 1 procs for 622 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24470900861 -9.24486038448 -9.24486038448 Force two-norm initial, final = 0.0455405 2.76509e-08 Force max component initial, final = 0.0444751 2.21123e-08 Final line search alpha, max atom move = 1 2.21123e-08 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5846 | 2.5846 | 2.5846 | 0.0 | 94.96 Neigh | 0.0027092 | 0.0027092 | 0.0027092 | 0.0 | 0.10 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 1.70 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.03 Other | | 0.08727 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 257594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257594 -9.247967 -9.247967 -5.9329985 2.4302012 -0.38447728 -19.844719 -9.247967 0 257600 -9.2481209 -9.2481209 -0.27593062 0.51209327 -1.1006149 -0.23927018 -9.2481209 0 257700 -9.2481888 -9.2481888 0.045900017 -0.3017362 0.0024071187 0.43702913 -9.2481888 0 257800 -9.2481916 -9.2481916 0.13696855 0.24368165 0.092292306 0.074931696 -9.2481916 0 257900 -9.2481929 -9.2481929 0.12152828 0.08366066 0.21820442 0.062719762 -9.2481929 0 258000 -9.2481941 -9.2481941 0.094604668 0.10621275 0.051412227 0.12618903 -9.2481941 0 258100 -9.2481942 -9.2481942 -0.00020920896 -0.00050003659 -0.00050909238 0.00038150208 -9.2481942 0 258200 -9.2481942 -9.2481942 -0.00031990503 -0.00043730452 -0.0001764449 -0.00034596568 -9.2481942 0 258239 -9.2481942 -9.2481942 0.0002181542 0.0002015515 0.00030182833 0.00015108276 -9.2481942 0 Loop time of 2.85589 on 1 procs for 645 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 = -9.24796696406 -9.24819417193 -9.24819417193 Force two-norm initial, final = 0.0542624 1.05036e-06 Force max component initial, final = 0.052725 8.01699e-07 Final line search alpha, max atom move = 1 8.01699e-07 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6858 | 2.6858 | 2.6858 | 0.0 | 94.04 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 0.58 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 0.68 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.03 Other | | 0.133 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 258239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258239 -9.2519609 -9.2519609 -7.840823 1.6821362 -0.57744796 -24.627157 -9.2519609 0 258300 -9.2522948 -9.2522948 -0.54794513 -0.85346226 -0.12594679 -0.66442633 -9.2522948 0 258400 -9.2523028 -9.2523028 -0.02100975 -0.28011264 0.25626466 -0.039181268 -9.2523028 0 258500 -9.2523034 -9.2523034 0.0050708627 -0.09497778 0.046125471 0.064064897 -9.2523034 0 258600 -9.2523034 -9.2523034 0.0011908701 0.019850582 -0.094011489 0.077733517 -9.2523034 0 258700 -9.2523035 -9.2523035 -0.12299359 -0.11575831 -0.14254931 -0.11067314 -9.2523035 0 258800 -9.2523035 -9.2523035 -0.0097601391 -0.012583353 -0.0046172821 -0.012079782 -9.2523035 0 258900 -9.2523035 -9.2523035 2.2283114e-06 -0.00017443699 0.0007684889 -0.00058736697 -9.2523035 0 259000 -9.2523035 -9.2523035 0.0009858928 0.00059124529 0.00066127768 0.0017051554 -9.2523035 0 259100 -9.2523035 -9.2523035 6.3274562e-05 8.5408132e-05 -0.000123646 0.00022806155 -9.2523035 0 259185 -9.2523035 -9.2523035 -3.340556e-05 4.5009545e-05 -1.9986308e-05 -0.00012523992 -9.2523035 0 Loop time of 3.96315 on 1 procs for 946 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25196090265 -9.25230351718 -9.25230351718 Force two-norm initial, final = 0.0669207 3.9348e-07 Force max component initial, final = 0.0654107 3.32644e-07 Final line search alpha, max atom move = 1 3.32644e-07 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7079 | 3.7079 | 3.7079 | 0.0 | 93.56 Neigh | 0.0089889 | 0.0089889 | 0.0089889 | 0.0 | 0.23 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 1.50 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.03 Other | | 0.1854 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259185 -9.256703 -9.256703 -9.0701706 1.608235 -0.6048126 -28.213934 -9.256703 0 259200 -9.2570896 -9.2570896 -9.6090875 -3.0605018 -9.2621087 -16.504652 -9.2570896 0 259300 -9.2571621 -9.2571621 0.34836721 0.48782376 0.53721136 0.020066515 -9.2571621 0 259400 -9.2571627 -9.2571627 0.007475567 -0.011350605 -0.022416922 0.056194228 -9.2571627 0 259500 -9.257163 -9.257163 -0.10128871 -0.0054067113 -0.068652114 -0.22980732 -9.257163 0 259600 -9.2571632 -9.2571632 0.02726158 0.023316438 0.061644748 -0.0031764446 -9.2571632 0 259700 -9.2571632 -9.2571632 0.0043831714 0.0035389539 0.0058716375 0.0037389229 -9.2571632 0 259800 -9.2571632 -9.2571632 0.00045576865 0.0017659849 -0.0018420097 0.0014433308 -9.2571632 0 259856 -9.2571632 -9.2571632 0.00013609048 0.00046547368 0.00016643474 -0.00022363699 -9.2571632 0 Loop time of 2.9244 on 1 procs for 671 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 = -9.256702959 -9.25716319877 -9.25716319877 Force two-norm initial, final = 0.0766141 1.99894e-06 Force max component initial, final = 0.0749071 1.23517e-06 Final line search alpha, max atom move = 1 1.23517e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7212 | 2.7212 | 2.7212 | 0.0 | 93.05 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 1.17 Comm | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.70 Output | 0.0080516 | 0.0080516 | 0.0080516 | 0.0 | 0.28 Modify | 0.018121 | 0.018121 | 0.018121 | 0.0 | 0.62 Other | | 0.1221 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 259856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259856 -9.2622043 -9.2622043 -9.904111 1.9059752 -0.38541925 -31.232889 -9.2622043 0 259900 -9.262753 -9.262753 -0.55882789 -2.6141502 2.6915268 -1.7538602 -9.262753 0 260000 -9.2627808 -9.2627808 0.5552641 1.2238376 -0.60243579 1.0443905 -9.2627808 0 260100 -9.262789 -9.262789 -0.097444621 -0.23329329 0.2057324 -0.26477297 -9.262789 0 260200 -9.262792 -9.262792 -0.11557997 -0.46311718 0.062687219 0.053690044 -9.262792 0 260300 -9.262794 -9.262794 0.0059926485 -0.000573608 -0.0027734165 0.02132497 -9.262794 0 260400 -9.262794 -9.262794 -0.0096573571 0.020195007 -0.023186952 -0.025980127 -9.262794 0 260500 -9.262794 -9.262794 -0.00063251947 -0.00028070246 -0.001220986 -0.00039586992 -9.262794 0 260576 -9.262794 -9.262794 -7.1897679e-08 2.5368816e-05 -2.4084232e-05 -1.5002774e-06 -9.262794 0 Loop time of 3.57237 on 1 procs for 720 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2622043037 -9.26279397947 -9.26279397947 Force two-norm initial, final = 0.0848197 3.44276e-07 Force max component initial, final = 0.0828841 7.66171e-08 Final line search alpha, max atom move = 0.5 3.83086e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0904 | 3.0904 | 3.0904 | 0.0 | 86.51 Neigh | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.44 Comm | 0.084826 | 0.084826 | 0.084826 | 0.0 | 2.37 Output | 0.022458 | 0.022458 | 0.022458 | 0.0 | 0.63 Modify | 0.037679 | 0.037679 | 0.037679 | 0.0 | 1.05 Other | | 0.3214 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 260576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260576 -9.2684222 -9.2684222 -10.859178 0.84853596 -0.42900113 -32.997069 -9.2684222 0 260600 -9.2690242 -9.2690242 -0.36349522 0.53367625 -1.8320941 0.20793214 -9.2690242 0 260700 -9.2690923 -9.2690923 0.11932655 0.37431542 0.31145739 -0.32779315 -9.2690923 0 260800 -9.2690942 -9.2690942 0.097891683 0.39640556 0.33730449 -0.440035 -9.2690942 0 260900 -9.2690948 -9.2690948 0.041457475 0.10179296 0.092249479 -0.069670015 -9.2690948 0 261000 -9.2690948 -9.2690948 0.079500543 0.065430592 0.084813708 0.08825733 -9.2690948 0 261100 -9.2690949 -9.2690949 -0.049707012 -0.013736026 -0.093458196 -0.041926813 -9.2690949 0 261200 -9.2690949 -9.2690949 0.0062332117 0.03741531 -0.021112973 0.0023972985 -9.2690949 0 261300 -9.269095 -9.269095 -1.6335746e-05 0.00024548969 0.00012451014 -0.00041900706 -9.269095 0 261400 -9.269095 -9.269095 -0.00026765885 -0.00056147727 -0.00032675438 8.5255095e-05 -9.269095 0 261500 -9.269095 -9.269095 0.00012089632 -0.00046737199 -0.00014486102 0.00097492195 -9.269095 0 261600 -9.269095 -9.269095 0.00024482559 0.00021574783 0.00017746332 0.00034126562 -9.269095 0 261700 -9.269095 -9.269095 5.8746397e-05 5.295845e-05 4.0551474e-05 8.2729267e-05 -9.269095 0 261725 -9.269095 -9.269095 -9.119843e-05 -7.7717657e-05 -9.4279058e-05 -0.00010159858 -9.269095 0 Loop time of 4.82062 on 1 procs for 1149 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26842222862 -9.26909495567 -9.26909495567 Force two-norm initial, final = 0.0895569 4.24003e-07 Force max component initial, final = 0.0875201 2.69488e-07 Final line search alpha, max atom move = 1 2.69488e-07 Iterations, force evaluations = 1149 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4968 | 4.4968 | 4.4968 | 0.0 | 93.28 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 0.24 Comm | 0.063538 | 0.063538 | 0.063538 | 0.0 | 1.32 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.03 Other | | 0.247 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 261725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261725 -9.2750715 -9.2750715 -12.574533 -1.3128553 -0.8049818 -35.605763 -9.2750715 0 261800 -9.2758193 -9.2758193 -0.43693973 0.38564443 -0.69691189 -0.99955173 -9.2758193 0 261900 -9.2758302 -9.2758302 0.03613263 0.095892665 -0.0065515149 0.019056741 -9.2758302 0 262000 -9.2758304 -9.2758304 0.019538046 -0.014935015 0.012716026 0.060833127 -9.2758304 0 262100 -9.2758305 -9.2758305 -0.021946232 -0.031499853 0.028529125 -0.062867968 -9.2758305 0 262200 -9.2758305 -9.2758305 -0.00097148939 0.016280064 -0.012448024 -0.0067465089 -9.2758305 0 262300 -9.2758305 -9.2758305 0.00040490732 0.00054296335 0.00014277362 0.000528985 -9.2758305 0 262360 -9.2758305 -9.2758305 -0.00016021082 -0.00010260776 -0.00014282893 -0.00023519577 -9.2758305 0 Loop time of 2.79598 on 1 procs for 635 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 = -9.27507151047 -9.27583054744 -9.27583054744 Force two-norm initial, final = 0.0965307 7.79699e-07 Force max component initial, final = 0.0943894 6.2352e-07 Final line search alpha, max atom move = 1 6.2352e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5924 | 2.5924 | 2.5924 | 0.0 | 92.72 Neigh | 0.038084 | 0.038084 | 0.038084 | 0.0 | 1.36 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 0.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.03 Other | | 0.146 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 262360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262360 -9.2817763 -9.2817763 -11.706544 -2.0889392 0.3494448 -33.380138 -9.2817763 0 262400 -9.282441 -9.282441 0.3253415 0.24001416 0.57699772 0.15901263 -9.282441 0 262500 -9.2824661 -9.2824661 -0.00019899161 -0.09471304 0.016780688 0.077335377 -9.2824661 0 262600 -9.2824663 -9.2824663 0.0085977345 -0.00094812221 0.013655298 0.013086027 -9.2824663 0 262700 -9.2824663 -9.2824663 -0.0016311798 -0.001856816 -0.0042839146 0.0012471913 -9.2824663 0 262800 -9.2824663 -9.2824663 0.0014325042 0.0038247784 0.00071188385 -0.00023914961 -9.2824663 0 262879 -9.2824663 -9.2824663 -3.5674697e-05 -1.6203052e-05 -5.3416787e-05 -3.7404253e-05 -9.2824663 0 Loop time of 2.18372 on 1 procs for 519 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 = -9.28177625275 -9.28246631667 -9.28246631667 Force two-norm initial, final = 0.0906727 1.85607e-07 Force max component initial, final = 0.0884382 1.41454e-07 Final line search alpha, max atom move = 1 1.41454e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.044 | 2.044 | 2.044 | 0.0 | 93.60 Neigh | 0.024989 | 0.024989 | 0.024989 | 0.0 | 1.14 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 0.67 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.03 Other | | 0.09933 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 262879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262879 -9.2877091 -9.2877091 -9.6343095 -1.988505 1.4787687 -28.393192 -9.2877091 0 262900 -9.2881523 -9.2881523 -0.79984951 -1.0920329 -1.1052437 -0.20227194 -9.2881523 0 263000 -9.2882033 -9.2882033 0.13016167 -0.51271389 0.23571806 0.66748085 -9.2882033 0 263100 -9.2882068 -9.2882068 -0.26962937 -0.24898053 -0.24667124 -0.31323634 -9.2882068 0 263200 -9.2882079 -9.2882079 -0.07242948 -0.26345628 -0.014180086 0.060347925 -9.2882079 0 263300 -9.2882089 -9.2882089 0.024561352 0.024963201 0.052859656 -0.0041388009 -9.2882089 0 263400 -9.288209 -9.288209 0.002010646 -0.0024354027 0.03375715 -0.025289809 -9.288209 0 263500 -9.288209 -9.288209 -0.002535795 -0.030624625 -0.026427267 0.049444507 -9.288209 0 263600 -9.288209 -9.288209 0.0024600966 -0.09836189 0.035318922 0.070423257 -9.288209 0 263700 -9.288209 -9.288209 -0.00033766415 0.00013125138 -0.00031694663 -0.00082729719 -9.288209 0 263800 -9.288209 -9.288209 1.7345256e-05 2.124857e-05 9.5024748e-06 2.1284723e-05 -9.288209 0 263848 -9.288209 -9.288209 -9.624247e-06 -5.1607266e-05 2.300833e-06 2.0433691e-05 -9.288209 0 Loop time of 4.15851 on 1 procs for 969 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 = -9.28770907549 -9.28820904153 -9.28820904153 Force two-norm initial, final = 0.0772717 1.47554e-07 Force max component initial, final = 0.0751867 1.36591e-07 Final line search alpha, max atom move = 1 1.36591e-07 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.846 | 3.846 | 3.846 | 0.0 | 92.48 Neigh | 0.034019 | 0.034019 | 0.034019 | 0.0 | 0.82 Comm | 0.050004 | 0.050004 | 0.050004 | 0.0 | 1.20 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.03 Other | | 0.2271 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 36 Dangerous builds = 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 : 263848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263848 -9.2919599 -9.2919599 -7.0651749 -4.1352026 2.7065275 -19.766849 -9.2919599 0 263900 -9.292191 -9.292191 0.081071794 0.27713863 -0.32860518 0.29468194 -9.292191 0 264000 -9.2921983 -9.2921983 -0.023752458 0.0092884518 -0.052524323 -0.028021503 -9.2921983 0 264100 -9.2921984 -9.2921984 -0.098526725 -0.091812991 -0.048983212 -0.15478397 -9.2921984 0 264200 -9.2921984 -9.2921984 -0.0042932712 -0.001015622 -0.006396052 -0.0054681398 -9.2921984 0 264261 -9.2921984 -9.2921984 0.00019004685 0.00011812335 0.00020659186 0.00024542532 -9.2921984 0 Loop time of 1.76015 on 1 procs for 413 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29195989061 -9.29219841843 -9.29219841843 Force two-norm initial, final = 0.0551846 9.86335e-07 Force max component initial, final = 0.0523223 6.49676e-07 Final line search alpha, max atom move = 1 6.49676e-07 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6108 | 1.6108 | 1.6108 | 0.0 | 91.51 Neigh | 0.038664 | 0.038664 | 0.038664 | 0.0 | 2.20 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 1.57 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.03 Other | | 0.08245 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 264261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264261 -9.2937288 -9.2937288 -2.9156854 -5.2946256 4.2763927 -7.7288232 -9.2937288 0 264300 -9.2937661 -9.2937661 0.3011671 -0.13776102 0.55536591 0.4858964 -9.2937661 0 264400 -9.2937691 -9.2937691 -0.60591759 -0.90589495 -0.26447453 -0.64738331 -9.2937691 0 264500 -9.2937701 -9.2937701 -0.020711315 -0.0096016722 -0.0059828586 -0.046549414 -9.2937701 0 264600 -9.2937702 -9.2937702 -0.034871296 -0.016196204 -0.05986918 -0.028548505 -9.2937702 0 264700 -9.2937702 -9.2937702 -0.0006148291 -0.00064909014 -0.00097605417 -0.00021934299 -9.2937702 0 264800 -9.2937702 -9.2937702 -3.2840749e-05 9.4039848e-05 -0.00014511087 -4.7451222e-05 -9.2937702 0 264900 -9.2937702 -9.2937702 3.3877449e-07 3.268173e-07 3.9727871e-07 2.9222747e-07 -9.2937702 0 265000 -9.2937702 -9.2937702 -2.5550634e-07 4.4043902e-08 -2.1265756e-07 -5.9790537e-07 -9.2937702 0 265100 -9.2937702 -9.2937702 -1.9184851e-09 6.2490227e-09 -4.3956007e-09 -7.6088773e-09 -9.2937702 0 265143 -9.2937702 -9.2937702 1.5797535e-10 -4.4824887e-10 -1.5421784e-10 1.0763928e-09 -9.2937702 0 Loop time of 3.63953 on 1 procs for 882 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 = -9.29372882243 -9.29377020661 -9.29377020661 Force two-norm initial, final = 0.027638 4.73034e-12 Force max component initial, final = 0.0204522 2.84849e-12 Final line search alpha, max atom move = 1 2.84849e-12 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4053 | 3.4053 | 3.4053 | 0.0 | 93.56 Neigh | 0.0045743 | 0.0045743 | 0.0045743 | 0.0 | 0.13 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 1.06 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.03 Other | | 0.1901 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 265143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265143 -9.29285 -9.29285 1.6300471 -5.988731 5.706521 5.1723514 -9.29285 0 265200 -9.2928674 -9.2928674 -0.085924176 -0.0090122496 -0.14210203 -0.10665825 -9.2928674 0 265300 -9.2928677 -9.2928677 -0.0030960881 -0.010150688 0.00044092633 0.00042149707 -9.2928677 0 265400 -9.2928677 -9.2928677 -0.00065828362 -0.0014023003 0.00039504815 -0.00096759877 -9.2928677 0 265500 -9.2928677 -9.2928677 0.0015376098 0.0014334384 0.001936874 0.0012425171 -9.2928677 0 265571 -9.2928677 -9.2928677 0.00022550149 0.0011503275 -0.00020767383 -0.00026614915 -9.2928677 0 Loop time of 1.77647 on 1 procs for 428 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29284996608 -9.29286765654 -9.29286765654 Force two-norm initial, final = 0.0260001 3.19696e-06 Force max component initial, final = 0.0158453 3.04431e-06 Final line search alpha, max atom move = 1 3.04431e-06 Iterations, force evaluations = 428 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.645 | 1.645 | 1.645 | 0.0 | 92.60 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 0.64 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.03 Other | | 0.1189 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265571 -9.2899218 -9.2899218 5.4047068 -6.0913597 6.5304964 15.774984 -9.2899218 0 265600 -9.2900576 -9.2900576 -0.082687491 0.38993385 0.11070055 -0.74869687 -9.2900576 0 265700 -9.290066 -9.290066 -0.47629156 -0.17287826 -0.36525186 -0.89074455 -9.290066 0 265800 -9.2900695 -9.2900695 -0.02754462 -0.26927888 0.090266487 0.096378534 -9.2900695 0 265900 -9.290071 -9.290071 -0.21125706 0.086431043 -0.3696397 -0.35056252 -9.290071 0 266000 -9.2900729 -9.2900729 -0.0070846921 -0.0099088226 -0.022867879 0.011522625 -9.2900729 0 266100 -9.2900729 -9.2900729 -0.0040675053 0.0069654666 -0.009276252 -0.0098917306 -9.2900729 0 266200 -9.2900729 -9.2900729 -4.5521747e-05 0.00024596615 5.4764764e-05 -0.00043729616 -9.2900729 0 266282 -9.2900729 -9.2900729 1.2724102e-07 3.1800382e-06 -1.6073165e-06 -1.1909987e-06 -9.2900729 0 Loop time of 3.00075 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 = -9.28992177253 -9.29007288156 -9.29007288156 Force two-norm initial, final = 0.0488851 2.48605e-08 Force max component initial, final = 0.0417408 8.41806e-09 Final line search alpha, max atom move = 0.5 4.20903e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7922 | 2.7922 | 2.7922 | 0.0 | 93.05 Neigh | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 0.13 Comm | 0.047552 | 0.047552 | 0.047552 | 0.0 | 1.58 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.57 Other | | 0.1399 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266282 -9.2864068 -9.2864068 6.901775 1.4547998 -0.071842129 19.322367 -9.2864068 0 266300 -9.2865738 -9.2865738 0.33169517 0.85706073 -1.2358825 1.3739072 -9.2865738 0 266400 -9.2866026 -9.2866026 0.013295567 -0.01770315 0.014423443 0.043166409 -9.2866026 0 266500 -9.2866028 -9.2866028 -0.0076544004 -0.040380243 0.030164337 -0.012747295 -9.2866028 0 266600 -9.2866028 -9.2866028 -0.0011785232 -0.0017475276 -0.00076200743 -0.0010260345 -9.2866028 0 266700 -9.2866028 -9.2866028 -0.00050293278 -0.00013836492 -0.00091631008 -0.00045412334 -9.2866028 0 266800 -9.2866028 -9.2866028 -1.6452748e-06 -7.9250762e-08 -3.1829302e-06 -1.6736434e-06 -9.2866028 0 266900 -9.2866028 -9.2866028 -4.7832296e-09 -5.9412986e-09 -3.2468619e-09 -5.1615284e-09 -9.2866028 0 267000 -9.2866028 -9.2866028 2.0588232e-10 4.5860494e-10 4.5250247e-10 -2.9346043e-10 -9.2866028 0 267005 -9.2866028 -9.2866028 -1.6208626e-10 1.3259773e-10 -2.7501174e-11 -5.9135533e-10 -9.2866028 0 Loop time of 3.02347 on 1 procs for 723 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28640683605 -9.28660278892 -9.28660278892 Force two-norm initial, final = 0.0525506 1.87811e-12 Force max component initial, final = 0.0511387 1.56501e-12 Final line search alpha, max atom move = 1 1.56501e-12 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9112 | 2.9112 | 2.9112 | 0.0 | 96.29 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.12 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 1.04 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.03 Other | | 0.07608 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267005 -9.2820735 -9.2820735 8.788838 -4.2598024 5.7880644 24.838252 -9.2820735 0 267100 -9.2823862 -9.2823862 0.0096498098 -0.37077299 0.51013217 -0.11040975 -9.2823862 0 267200 -9.2823881 -9.2823881 -0.27113895 -0.23648173 -0.18626805 -0.39066707 -9.2823881 0 267300 -9.2823883 -9.2823883 -0.0015603752 0.009903552 -0.026070821 0.011486143 -9.2823883 0 267400 -9.2823883 -9.2823883 4.600215e-05 0.00022492742 0.0030276488 -0.0031145697 -9.2823883 0 267500 -9.2823883 -9.2823883 -0.0012589969 -0.00068945914 -0.00081642257 -0.0022711091 -9.2823883 0 267594 -9.2823883 -9.2823883 0.00025022711 -4.9410199e-05 0.00016867202 0.00063141951 -9.2823883 0 Loop time of 2.49859 on 1 procs for 589 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 = -9.28207348927 -9.28238832685 -9.28238832685 Force two-norm initial, final = 0.0699994 1.74662e-06 Force max component initial, final = 0.0657535 1.67145e-06 Final line search alpha, max atom move = 1 1.67145e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3855 | 2.3855 | 2.3855 | 0.0 | 95.47 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.75 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 1.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.03 Other | | 0.06491 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 267594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267594 -9.2777089 -9.2777089 8.848407 -4.6151398 5.3256014 25.834759 -9.2777089 0 267600 -9.2779316 -9.2779316 -5.2262303 -10.488881 -3.0004613 -2.1893487 -9.2779316 0 267700 -9.2780346 -9.2780346 -0.29467959 0.17384658 -0.58351626 -0.47436909 -9.2780346 0 267800 -9.2780378 -9.2780378 -0.072712327 0.0044037141 0.1560048 -0.37854549 -9.2780378 0 267900 -9.2780398 -9.2780398 -0.11469438 -0.29722629 -0.29934861 0.25249177 -9.2780398 0 268000 -9.2780424 -9.2780424 -0.014865375 -0.0043988144 -0.034093309 -0.0061040021 -9.2780424 0 268100 -9.2780425 -9.2780425 -0.00075248228 0.00021926122 -0.0023785482 -9.8159897e-05 -9.2780425 0 268200 -9.2780425 -9.2780425 -6.0584033e-05 0.00022716486 -0.00048029183 7.1374872e-05 -9.2780425 0 268253 -9.2780425 -9.2780425 -2.9233997e-06 5.0005287e-06 -5.9813479e-06 -7.78938e-06 -9.2780425 0 Loop time of 2.8765 on 1 procs for 659 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27770887748 -9.27804248814 -9.27804248814 Force two-norm initial, final = 0.0724996 4.00078e-08 Force max component initial, final = 0.0684135 2.06261e-08 Final line search alpha, max atom move = 1 2.06261e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7356 | 2.7356 | 2.7356 | 0.0 | 95.10 Neigh | 0.020418 | 0.020418 | 0.020418 | 0.0 | 0.71 Comm | 0.030961 | 0.030961 | 0.030961 | 0.0 | 1.08 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.03 Other | | 0.08854 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268253 -9.2737027 -9.2737027 8.2772119 -3.9923062 4.6096079 24.214334 -9.2737027 0 268300 -9.2739732 -9.2739732 -0.62752067 -0.3881944 -0.61613457 -0.87823305 -9.2739732 0 268400 -9.2739926 -9.2739926 -0.017392156 -0.025792734 0.13683727 -0.163221 -9.2739926 0 268500 -9.2739929 -9.2739929 -0.016062079 0.0088848906 -0.019947754 -0.037123372 -9.2739929 0 268600 -9.2739929 -9.2739929 -0.017613404 -0.019401207 -0.012371512 -0.021067492 -9.2739929 0 268700 -9.2739929 -9.2739929 -0.010877388 -0.019014368 -0.0036776249 -0.0099401725 -9.2739929 0 268800 -9.2739929 -9.2739929 9.2626743e-05 0.00018341501 0.00067409164 -0.00057962642 -9.2739929 0 268900 -9.2739929 -9.2739929 3.3626515e-06 4.6200066e-06 -1.3063776e-05 1.8531724e-05 -9.2739929 0 268940 -9.2739929 -9.2739929 1.1822662e-06 6.6594401e-07 3.2096596e-06 -3.2880485e-07 -9.2739929 0 Loop time of 2.80719 on 1 procs for 687 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 = -9.2737027145 -9.27399291375 -9.27399291375 Force two-norm initial, final = 0.0676114 8.82361e-09 Force max component initial, final = 0.0641437 8.50463e-09 Final line search alpha, max atom move = 1 8.50463e-09 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5486 | 2.5486 | 2.5486 | 0.0 | 90.79 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.81 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 0.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.03 Other | | 0.2083 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268940 -9.2702872 -9.2702872 6.8211859 -3.8532105 3.4993446 20.817423 -9.2702872 0 269000 -9.2704945 -9.2704945 0.21061929 0.28994255 -0.10372477 0.44564009 -9.2704945 0 269100 -9.2704987 -9.2704987 0.02096152 0.044677985 -0.0072649632 0.025471537 -9.2704987 0 269200 -9.2705015 -9.2705015 -0.001046168 -0.0047096579 -0.023964538 0.025535692 -9.2705015 0 269300 -9.2705015 -9.2705015 -0.0050193105 -0.0079707532 -0.00180425 -0.0052829284 -9.2705015 0 269400 -9.2705015 -9.2705015 0.0013708454 0.002023615 -0.00026680842 0.0023557296 -9.2705015 0 269451 -9.2705015 -9.2705015 0.0012992747 0.0011978778 0.00081210168 0.0018878446 -9.2705015 0 Loop time of 2.1018 on 1 procs for 511 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27028724497 -9.2705015004 -9.2705015004 Force two-norm initial, final = 0.0580971 6.36894e-06 Force max component initial, final = 0.0551629 5.00231e-06 Final line search alpha, max atom move = 1 5.00231e-06 Iterations, force evaluations = 511 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 93.09 Neigh | 0.0045569 | 0.0045569 | 0.0045569 | 0.0 | 0.22 Comm | 0.04232 | 0.04232 | 0.04232 | 0.0 | 2.01 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.09755 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269451 -9.2675656 -9.2675656 6.0112847 -2.1918336 3.3278104 16.897877 -9.2675656 0 269500 -9.2677034 -9.2677034 -0.20279016 -0.21683616 -0.14567518 -0.24585913 -9.2677034 0 269600 -9.2677073 -9.2677073 0.009165907 -0.031376081 -0.00053802318 0.059411825 -9.2677073 0 269700 -9.2677073 -9.2677073 0.027756915 0.019501227 0.022337509 0.041432008 -9.2677073 0 269800 -9.2677073 -9.2677073 0.016207284 0.028737116 0.019853746 3.0990207e-05 -9.2677073 0 269900 -9.2677073 -9.2677073 0.002821996 0.0028701827 0.00047504537 0.0051207599 -9.2677073 0 270000 -9.2677073 -9.2677073 6.5048479e-05 0.00058595361 -0.00022287836 -0.00016792982 -9.2677073 0 270100 -9.2677073 -9.2677073 0.0001178055 8.5191443e-05 0.00017145295 9.6772118e-05 -9.2677073 0 270139 -9.2677073 -9.2677073 -5.9828801e-05 0.00024475442 -0.00018832551 -0.00023591531 -9.2677073 0 Loop time of 2.89106 on 1 procs for 688 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 = -9.26756561312 -9.26770729406 -9.26770729406 Force two-norm initial, final = 0.0470066 1.07221e-06 Force max component initial, final = 0.0447889 6.4892e-07 Final line search alpha, max atom move = 1 6.4892e-07 Iterations, force evaluations = 688 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7193 | 2.7193 | 2.7193 | 0.0 | 94.06 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 0.55 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.1362 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270139 -9.2655871 -9.2655871 4.7546901 -1.2775089 2.4681128 13.073466 -9.2655871 0 270200 -9.2656665 -9.2656665 -0.068548688 0.011976759 -0.036663386 -0.18095944 -9.2656665 0 270300 -9.2656673 -9.2656673 -0.024838897 0.022026822 -0.095880322 -0.00066319046 -9.2656673 0 270400 -9.2656673 -9.2656673 0.0022719995 0.0050013627 -0.00016304007 0.0019776758 -9.2656673 0 270475 -9.2656673 -9.2656673 -0.00012056481 -4.8588225e-05 -0.00025958147 -5.3524748e-05 -9.2656673 0 Loop time of 1.43824 on 1 procs for 336 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26558707479 -9.2656673469 -9.2656673469 Force two-norm initial, final = 0.036119 7.75103e-07 Force max component initial, final = 0.0346605 6.88326e-07 Final line search alpha, max atom move = 1 6.88326e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 96.40 Neigh | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 0.21 Comm | 0.009326 | 0.009326 | 0.009326 | 0.0 | 0.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.03 Other | | 0.03899 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270475 -9.2643947 -9.2643947 2.1900815 -1.4429509 1.3933769 6.6198185 -9.2643947 0 270500 -9.2644192 -9.2644192 1.0045813 0.26250907 0.93047838 1.8207563 -9.2644192 0 270600 -9.2644216 -9.2644216 0.049164028 0.15015923 -0.0063818184 0.0037146716 -9.2644216 0 270700 -9.2644218 -9.2644218 -0.0053891925 0.0023731933 0.02573913 -0.044279901 -9.2644218 0 270800 -9.2644218 -9.2644218 0.0059262069 -0.0019714258 -0.027462694 0.04721274 -9.2644218 0 270900 -9.2644218 -9.2644218 0.0039653284 0.0007001492 0.013420009 -0.0022241725 -9.2644218 0 271000 -9.2644218 -9.2644218 0.00014216399 6.336063e-05 0.00011849822 0.00024463312 -9.2644218 0 271100 -9.2644218 -9.2644218 9.0676134e-05 0.00023085147 -1.8348657e-05 5.9525596e-05 -9.2644218 0 271189 -9.2644218 -9.2644218 -3.970143e-06 -3.6078655e-06 -4.1288678e-06 -4.1736957e-06 -9.2644218 0 Loop time of 3.03682 on 1 procs for 714 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2643946977 -9.26442184165 -9.26442184165 Force two-norm initial, final = 0.0187924 4.45649e-08 Force max component initial, final = 0.017554 1.10676e-08 Final line search alpha, max atom move = 0.5 5.53379e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8994 | 2.8994 | 2.8994 | 0.0 | 95.47 Neigh | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.12 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 0.65 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.03 Other | | 0.1131 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 271189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271189 -9.2639689 -9.2639689 0.27323457 -0.81444299 -0.11657579 1.7507225 -9.2639689 0 271200 -9.2639711 -9.2639711 -0.040396867 0.025720361 -0.070391153 -0.07651981 -9.2639711 0 271300 -9.2639714 -9.2639714 -0.0041226078 0.010769403 -0.0020279433 -0.021109283 -9.2639714 0 271400 -9.2639714 -9.2639714 0.0055740282 0.005414114 -1.2363062e-05 0.011320334 -9.2639714 0 271500 -9.2639714 -9.2639714 -0.0010068395 -0.00071424247 -0.0012193785 -0.0010868976 -9.2639714 0 271544 -9.2639714 -9.2639714 1.6377209e-07 2.7653831e-06 -3.4482877e-06 1.1742209e-06 -9.2639714 0 Loop time of 1.48026 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 = -9.26396891609 -9.26397142442 -9.26397142442 Force two-norm initial, final = 0.00530737 2.15181e-07 Force max component initial, final = 0.00464299 4.82406e-08 Final line search alpha, max atom move = 0.5 2.41203e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 1.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.03 Other | | 0.04562 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271544 -9.2642817 -9.2642817 -0.65017145 0.31878441 -0.30100306 -1.9682957 -9.2642817 0 271600 -9.2642837 -9.2642837 0.010094608 0.030486062 0.0015093034 -0.0017115426 -9.2642837 0 271700 -9.2642837 -9.2642837 9.4123347e-05 -0.001185377 -0.00027087097 0.001738618 -9.2642837 0 271800 -9.2642837 -9.2642837 -9.667095e-05 -0.00014215431 -8.9114089e-05 -5.8744454e-05 -9.2642837 0 271864 -9.2642837 -9.2642837 -3.5296108e-06 -5.069822e-06 -9.0141349e-06 3.4951245e-06 -9.2642837 0 Loop time of 1.38634 on 1 procs for 320 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26428169266 -9.26428374986 -9.26428374986 Force two-norm initial, final = 0.00546212 2.96132e-08 Force max component initial, final = 0.00522009 2.39056e-08 Final line search alpha, max atom move = 1 2.39056e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087631 | 0.0087631 | 0.0087631 | 0.0 | 0.63 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.03 Other | | 0.05199 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271864 -9.2653379 -9.2653379 -2.4671247 0.90038243 -1.7347729 -6.5669835 -9.2653379 0 271900 -9.2653601 -9.2653601 0.05444442 0.39742384 -0.16453237 -0.069558207 -9.2653601 0 272000 -9.2653611 -9.2653611 -0.047376713 -0.0049277681 -0.046160172 -0.0910422 -9.2653611 0 272100 -9.2653612 -9.2653612 -0.033765118 -0.045581259 -0.016075448 -0.039638647 -9.2653612 0 272200 -9.2653612 -9.2653612 -0.00034509235 -0.00064352511 -0.00069448745 0.0003027355 -9.2653612 0 272282 -9.2653612 -9.2653612 0.00023939389 -5.4396321e-05 0.00051764649 0.0002549315 -9.2653612 0 Loop time of 1.76104 on 1 procs for 418 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26533791909 -9.26536119713 -9.26536119713 Force two-norm initial, final = 0.0185436 1.70601e-06 Force max component initial, final = 0.0174157 1.37269e-06 Final line search alpha, max atom move = 1 1.37269e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 95.19 Neigh | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.95 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 1.16 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.03 Other | | 0.04696 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272282 -9.2671437 -9.2671437 -2.981172 1.7991904 -0.90493071 -9.8377757 -9.2671437 0 272300 -9.2671944 -9.2671944 0.16255355 -0.19737273 -0.26256092 0.94759431 -9.2671944 0 272400 -9.2672 -9.2672 -0.099448412 0.15154434 -0.36124479 -0.088644783 -9.2672 0 272500 -9.2672014 -9.2672014 0.015991641 0.031217326 -0.15768098 0.17443858 -9.2672014 0 272600 -9.2672016 -9.2672016 -0.013084793 0.075519902 -0.05121225 -0.06356203 -9.2672016 0 272700 -9.2672016 -9.2672016 -0.0034671935 -0.00615366 0.0024800658 -0.0067279865 -9.2672016 0 272800 -9.2672016 -9.2672016 0.0042901865 0.010833622 -0.00057039146 0.0026073286 -9.2672016 0 272900 -9.2672016 -9.2672016 -0.0045457771 -0.0036619837 -0.0052412316 -0.0047341159 -9.2672016 0 273000 -9.2672016 -9.2672016 -0.0033563087 -0.0048816002 -0.0026526228 -0.002534703 -9.2672016 0 273100 -9.2672016 -9.2672016 0.0041375711 0.0045830131 0.0048747117 0.0029549886 -9.2672016 0 273200 -9.2672016 -9.2672016 -0.0014197515 -0.0012783295 -0.0019644159 -0.0010165092 -9.2672016 0 273300 -9.2672016 -9.2672016 0.00013659549 0.00020756747 7.8136919e-05 0.00012408208 -9.2672016 0 273308 -9.2672016 -9.2672016 3.823175e-05 -2.8526423e-05 -3.6314957e-05 0.00017953663 -9.2672016 0 Loop time of 4.38152 on 1 procs for 1026 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 = -9.26714373302 -9.26720162215 -9.26720162215 Force two-norm initial, final = 0.0272797 4.94179e-07 Force max component initial, final = 0.0260871 4.76092e-07 Final line search alpha, max atom move = 1 4.76092e-07 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0956 | 4.0956 | 4.0956 | 0.0 | 93.47 Neigh | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.03 Comm | 0.056346 | 0.056346 | 0.056346 | 0.0 | 1.29 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.03 Other | | 0.2266 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273308 -9.2696737 -9.2696737 -5.2624112 1.8927184 -2.8851505 -14.794802 -9.2696737 0 273400 -9.269796 -9.269796 -0.23214452 -0.27293822 -0.23505402 -0.18844133 -9.269796 0 273500 -9.2697965 -9.2697965 -0.018060663 -0.046864597 0.0075783396 -0.014895732 -9.2697965 0 273600 -9.2697965 -9.2697965 -0.0025868815 0.031742244 -0.014090285 -0.025412603 -9.2697965 0 273700 -9.2697966 -9.2697966 2.2405326e-05 0.018138801 -0.022024377 0.0039527921 -9.2697966 0 273775 -9.2697966 -9.2697966 4.3938823e-05 2.2902832e-05 -0.00010031426 0.0002092279 -9.2697966 0 Loop time of 1.94238 on 1 procs for 467 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 = -9.26967371329 -9.26979655845 -9.26979655845 Force two-norm initial, final = 0.0411413 1.21333e-06 Force max component initial, final = 0.0392263 5.54741e-07 Final line search alpha, max atom move = 1 5.54741e-07 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8856 | 1.8856 | 1.8856 | 0.0 | 97.08 Neigh | 0.004637 | 0.004637 | 0.004637 | 0.0 | 0.24 Comm | 0.013605 | 0.013605 | 0.013605 | 0.0 | 0.70 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.03 Other | | 0.03788 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273775 -9.2729357 -9.2729357 -5.2451168 4.1736876 -2.7015806 -17.207457 -9.2729357 0 273800 -9.2730983 -9.2730983 -0.28049772 -0.62530291 0.26781203 -0.48400228 -9.2730983 0 273900 -9.2731099 -9.2731099 -0.12160856 -0.0417679 -0.26445036 -0.058607413 -9.2731099 0 274000 -9.2731109 -9.2731109 -0.10423446 -0.27521459 0.036873507 -0.074362302 -9.2731109 0 274100 -9.2731121 -9.2731121 -0.11804678 -0.19580397 0.083695725 -0.24203209 -9.2731121 0 274200 -9.2731138 -9.2731138 -0.016702459 -0.0071277033 -0.078273479 0.035293806 -9.2731138 0 274300 -9.2731138 -9.2731138 -0.00076038839 -0.00028407891 -0.0014077529 -0.00058933336 -9.2731138 0 274400 -9.2731138 -9.2731138 -0.00015662296 -0.00022458005 0.00021296426 -0.0004582531 -9.2731138 0 274453 -9.2731138 -9.2731138 8.7961285e-06 1.3674425e-05 -3.0891223e-06 1.5803083e-05 -9.2731138 0 Loop time of 2.85546 on 1 procs for 678 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 = -9.27293565329 -9.27311383729 -9.27311383729 Force two-norm initial, final = 0.0485541 1.54199e-07 Force max component initial, final = 0.0456125 4.18919e-08 Final line search alpha, max atom move = 1 4.18919e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6482 | 2.6482 | 2.6482 | 0.0 | 92.74 Neigh | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 0.13 Comm | 0.054868 | 0.054868 | 0.054868 | 0.0 | 1.92 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.1477 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274453 -9.2767682 -9.2767682 -7.1148148 3.3825016 -3.8493483 -20.877598 -9.2767682 0 274500 -9.2770143 -9.2770143 -0.60644918 -4.5948794 1.8071594 0.96837248 -9.2770143 0 274600 -9.2770234 -9.2770234 0.020990635 0.025946926 0.049726457 -0.01270148 -9.2770234 0 274700 -9.2770236 -9.2770236 -0.0019549315 0.032555031 -0.010323044 -0.028096781 -9.2770236 0 274800 -9.2770236 -9.2770236 0.050556402 0.017700518 0.026095795 0.10787289 -9.2770236 0 274900 -9.2770236 -9.2770236 -0.0034297637 -0.0046096147 -0.0037359209 -0.0019437555 -9.2770236 0 275000 -9.2770236 -9.2770236 -0.0032458204 -0.005233916 -0.0042769286 -0.00022661652 -9.2770236 0 275100 -9.2770236 -9.2770236 -0.0010355997 -0.0024191417 -0.0020459966 0.0013583392 -9.2770236 0 275164 -9.2770236 -9.2770236 -4.187468e-08 5.653895e-06 -1.4551621e-05 8.7721023e-06 -9.2770236 0 Loop time of 2.9896 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 = -9.27676821422 -9.27702361917 -9.27702361917 Force two-norm initial, final = 0.0582128 6.01709e-08 Force max component initial, final = 0.0553277 3.85531e-08 Final line search alpha, max atom move = 0.5 1.92766e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7969 | 2.7969 | 2.7969 | 0.0 | 93.55 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 0.79 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 0.67 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.03 Other | | 0.1482 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275164 -9.2810157 -9.2810157 -8.2797917 2.8677497 -4.4470835 -23.260041 -9.2810157 0 275200 -9.2813064 -9.2813064 -1.1989616 -1.231068 -0.74447055 -1.6213462 -9.2813064 0 275300 -9.2813256 -9.2813256 -0.13109426 -0.37641632 0.16587348 -0.18273995 -9.2813256 0 275400 -9.2813263 -9.2813263 -0.055533059 -0.34331848 0.10619617 0.070523131 -9.2813263 0 275500 -9.2813264 -9.2813264 0.063580306 -0.0047779301 0.11050696 0.085011891 -9.2813264 0 275600 -9.2813264 -9.2813264 0.012777093 -0.0010586274 0.024919012 0.014470895 -9.2813264 0 275684 -9.2813264 -9.2813264 0.00053273228 0.00053056157 0.00093894768 0.00012868757 -9.2813264 0 Loop time of 2.16335 on 1 procs for 520 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 = -9.28101570494 -9.28132644792 -9.28132644792 Force two-norm initial, final = 0.064531 2.94421e-06 Force max component initial, final = 0.0616221 2.4868e-06 Final line search alpha, max atom move = 1 2.4868e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9671 | 1.9671 | 1.9671 | 0.0 | 90.93 Neigh | 0.038346 | 0.038346 | 0.038346 | 0.0 | 1.77 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 2.53 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.03 Other | | 0.1025 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 275684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275684 -9.2852768 -9.2852768 -7.8071349 3.509141 -4.9031117 -22.027434 -9.2852768 0 275700 -9.2855288 -9.2855288 -0.51785639 -0.31722737 -0.59521896 -0.64112286 -9.2855288 0 275800 -9.285563 -9.285563 -0.018829641 0.14924306 0.37942704 -0.58515902 -9.285563 0 275900 -9.2855665 -9.2855665 -0.068656095 0.11353358 -0.12115713 -0.19834473 -9.2855665 0 276000 -9.2855681 -9.2855681 -0.12391815 -0.042616838 0.086773089 -0.41591071 -9.2855681 0 276100 -9.2855696 -9.2855696 -0.12887564 -0.18974676 0.034035557 -0.23091573 -9.2855696 0 276200 -9.2855697 -9.2855697 0.0010637642 0.00040141131 0.0012704097 0.0015194716 -9.2855697 0 276300 -9.2855697 -9.2855697 -0.0011398842 -0.00023186834 -0.0014685324 -0.0017192518 -9.2855697 0 276318 -9.2855697 -9.2855697 -0.00014273406 1.9153936e-05 -0.00019223355 -0.00025512255 -9.2855697 0 Loop time of 2.72307 on 1 procs for 634 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 = -9.28527681547 -9.28556969918 -9.28556969918 Force two-norm initial, final = 0.061831 9.73166e-07 Force max component initial, final = 0.0583359 6.75684e-07 Final line search alpha, max atom move = 1 6.75684e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5629 | 2.5629 | 2.5629 | 0.0 | 94.12 Neigh | 0.010649 | 0.010649 | 0.010649 | 0.0 | 0.39 Comm | 0.061152 | 0.061152 | 0.061152 | 0.0 | 2.25 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.014531 | 0.014531 | 0.014531 | 0.0 | 0.53 Other | | 0.07371 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 276318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276318 -9.2889393 -9.2889393 -6.2904072 4.6256566 -5.0831466 -18.413732 -9.2889393 0 276400 -9.2891449 -9.2891449 0.46489614 1.0835705 0.44606076 -0.13494281 -9.2891449 0 276500 -9.2891471 -9.2891471 -0.041873459 0.12190245 -0.15494826 -0.09257457 -9.2891471 0 276600 -9.2891472 -9.2891472 0.0010933735 -0.0015973477 -0.0087082387 0.013585707 -9.2891472 0 276700 -9.2891472 -9.2891472 0.00032679225 0.0018681056 -0.0037196054 0.0028318766 -9.2891472 0 276800 -9.2891472 -9.2891472 -5.3899631e-05 -1.6958547e-05 -0.00017330803 2.8567689e-05 -9.2891472 0 276822 -9.2891472 -9.2891472 -4.010609e-06 -1.0674402e-05 2.0606085e-05 -2.196351e-05 -9.2891472 0 Loop time of 2.10666 on 1 procs for 504 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 = -9.28893929075 -9.28914716799 -9.28914716799 Force two-norm initial, final = 0.0531535 1.45214e-07 Force max component initial, final = 0.0487497 5.81508e-08 Final line search alpha, max atom move = 1 5.81508e-08 Iterations, force evaluations = 504 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 92.57 Neigh | 0.0257 | 0.0257 | 0.0257 | 0.0 | 1.22 Comm | 0.037681 | 0.037681 | 0.037681 | 0.0 | 1.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.03 Other | | 0.09243 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 276822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276822 -9.2911463 -9.2911463 -3.6758212 4.8034819 -4.8461154 -10.98483 -9.2911463 0 276900 -9.2912163 -9.2912163 -0.067062624 0.29719238 -0.14602044 -0.35235981 -9.2912163 0 277000 -9.2912203 -9.2912203 0.0014050426 0.016056264 0.0034022058 -0.015243342 -9.2912203 0 277100 -9.2912203 -9.2912203 0.0026911987 0.0048968151 0.0018077381 0.0013690429 -9.2912203 0 277177 -9.2912204 -9.2912204 -2.8885504e-07 -1.6623186e-05 1.0453858e-05 5.3027634e-06 -9.2912204 0 Loop time of 1.61748 on 1 procs for 355 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29114631697 -9.2912203515 -9.2912203515 Force two-norm initial, final = 0.0348449 4.35587e-07 Force max component initial, final = 0.0290739 8.34841e-08 Final line search alpha, max atom move = 0.5 4.1742e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 93.71 Neigh | 0.010482 | 0.010482 | 0.010482 | 0.0 | 0.65 Comm | 0.042689 | 0.042689 | 0.042689 | 0.0 | 2.64 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.04803 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 277177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277177 -9.2910661 -9.2910661 -0.88628504 3.6339434 -5.1372506 -1.1555479 -9.2910661 0 277200 -9.2910677 -9.2910677 -0.14214339 -0.17749163 -0.067724631 -0.18121391 -9.2910677 0 277300 -9.2910678 -9.2910678 -0.0036304816 -0.0056145552 -0.0027626148 -0.0025142749 -9.2910678 0 277400 -9.2910678 -9.2910678 -0.0022902378 -0.0029712044 -0.0026797912 -0.0012197178 -9.2910678 0 277500 -9.2910678 -9.2910678 -0.00040083818 -0.00068468473 -0.00089926151 0.0003814317 -9.2910678 0 277554 -9.2910678 -9.2910678 3.7967449e-05 3.9935003e-05 3.9058942e-05 3.4908401e-05 -9.2910678 0 Loop time of 1.57053 on 1 procs for 377 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29106611319 -9.29106776743 -9.29106776743 Force two-norm initial, final = 0.0169328 2.03977e-07 Force max component initial, final = 0.013595 1.05667e-07 Final line search alpha, max atom move = 0.5 5.28336e-08 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 1.66 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.03 Other | | 0.09173 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277554 -9.2883744 -9.2883744 5.7848808 5.0009148 -2.8683826 15.22211 -9.2883744 0 277600 -9.2884953 -9.2884953 -0.0041436881 -0.068966655 0.033181428 0.023354163 -9.2884953 0 277700 -9.2885 -9.2885 0.040347473 0.0058858491 -0.09439245 0.20954902 -9.2885 0 277800 -9.2885001 -9.2885001 -0.048541872 -0.044443921 -0.055186063 -0.045995633 -9.2885001 0 277900 -9.2885001 -9.2885001 0.0022849947 0.0080678312 0.0064434297 -0.007656277 -9.2885001 0 278000 -9.2885001 -9.2885001 -0.00031318028 0.00035936693 0.00049376902 -0.0017926768 -9.2885001 0 278100 -9.2885001 -9.2885001 0.00066262139 0.00070619225 0.00072522897 0.00055644296 -9.2885001 0 278200 -9.2885001 -9.2885001 -5.0429782e-07 -6.5432903e-06 -6.9412211e-06 1.1971618e-05 -9.2885001 0 278257 -9.2885001 -9.2885001 5.753344e-07 5.7973935e-07 5.5956769e-07 5.8669618e-07 -9.2885001 0 Loop time of 2.93645 on 1 procs for 703 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 = -9.28837439276 -9.28850009552 -9.28850009552 Force two-norm initial, final = 0.0439532 5.66142e-09 Force max component initial, final = 0.0402818 1.55252e-09 Final line search alpha, max atom move = 0.5 7.76261e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8154 | 2.8154 | 2.8154 | 0.0 | 95.88 Neigh | 0.0034466 | 0.0034466 | 0.0034466 | 0.0 | 0.12 Comm | 0.030696 | 0.030696 | 0.030696 | 0.0 | 1.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.03 Other | | 0.08597 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278257 -9.2834805 -9.2834805 9.2045806 2.0619885 -1.6018909 27.153644 -9.2834805 0 278300 -9.2838443 -9.2838443 -0.13742998 0.23030747 -0.64500649 0.002409078 -9.2838443 0 278400 -9.2838591 -9.2838591 -0.084487825 -0.10921813 0.038948198 -0.18319355 -9.2838591 0 278500 -9.2838592 -9.2838592 -0.010795761 -0.048298677 0.04233259 -0.026421195 -9.2838592 0 278600 -9.2838593 -9.2838593 0.011144167 0.015326189 0.03026665 -0.012160337 -9.2838593 0 278700 -9.2838594 -9.2838594 -0.013654273 -0.00068633937 0.010115088 -0.050391569 -9.2838594 0 278800 -9.2838594 -9.2838594 -0.0049225957 -0.0075963398 -0.0076254989 0.00045405155 -9.2838594 0 278900 -9.2838594 -9.2838594 0.00063046595 -0.00092142975 0.00076702827 0.0020457993 -9.2838594 0 279000 -9.2838594 -9.2838594 5.8908345e-06 -5.9671213e-06 1.8311308e-05 5.3283167e-06 -9.2838594 0 279063 -9.2838594 -9.2838594 0.00021971504 -2.3959057e-05 0.00028206267 0.0004010415 -9.2838594 0 Loop time of 3.54906 on 1 procs for 806 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28348048485 -9.28385944784 -9.28385944784 Force two-norm initial, final = 0.0739854 1.30328e-06 Force max component initial, final = 0.0718723 1.06141e-06 Final line search alpha, max atom move = 1 1.06141e-06 Iterations, force evaluations = 806 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3445 | 3.3445 | 3.3445 | 0.0 | 94.24 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 0.74 Comm | 0.034947 | 0.034947 | 0.034947 | 0.0 | 0.98 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.03 Other | | 0.142 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 279063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279063 -9.2772833 -9.2772833 12.470679 1.3904311 -0.32937978 36.350986 -9.2772833 0 279100 -9.2778855 -9.2778855 4.6474148 6.4749394 3.5847323 3.8825727 -9.2778855 0 279200 -9.2779191 -9.2779191 -0.59506358 -0.99170784 -0.60022585 -0.19325705 -9.2779191 0 279300 -9.2779245 -9.2779245 0.25335623 0.31257893 0.3756699 0.071819856 -9.2779245 0 279400 -9.2779265 -9.2779265 -0.29291807 -0.31021749 -0.42042056 -0.14811616 -9.2779265 0 279500 -9.2779282 -9.2779282 -0.063611751 -0.15390675 -0.029165045 -0.0077634547 -9.2779282 0 279600 -9.2779283 -9.2779283 -0.010738444 0.0070834001 0.0053145389 -0.04461327 -9.2779283 0 279700 -9.2779283 -9.2779283 0.0018054356 0.0020205617 0.0018098625 0.0015858824 -9.2779283 0 279800 -9.2779283 -9.2779283 0.00052393757 -0.0007567577 -0.0012629675 0.0035915379 -9.2779283 0 279834 -9.2779283 -9.2779283 -1.6380818e-06 -9.2890861e-06 -1.3085774e-05 1.7460615e-05 -9.2779283 0 Loop time of 3.22836 on 1 procs for 771 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27728329648 -9.27792827072 -9.27792827072 Force two-norm initial, final = 0.0986628 3.76139e-07 Force max component initial, final = 0.0962483 6.76159e-08 Final line search alpha, max atom move = 0.5 3.3808e-08 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0408 | 3.0408 | 3.0408 | 0.0 | 94.19 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 0.90 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.67 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.03 Other | | 0.1357 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 279834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279834 -9.2707859 -9.2707859 13.671607 0.010711739 0.44562109 40.558488 -9.2707859 0 279900 -9.271528 -9.271528 -0.47421816 0.75058415 -1.1799725 -0.99326614 -9.271528 0 280000 -9.2715579 -9.2715579 -0.18288466 0.36887185 -0.94402215 0.026496314 -9.2715579 0 280100 -9.2715601 -9.2715601 -0.085593537 -0.24001373 -0.08620732 0.069440433 -9.2715601 0 280200 -9.2715606 -9.2715606 0.00020317382 0.0019966042 0.0041454105 -0.0055324932 -9.2715606 0 280300 -9.2715607 -9.2715607 0.00053489863 0.013319493 0.011518196 -0.023232993 -9.2715607 0 280400 -9.2715607 -9.2715607 0.015106904 0.025165882 0.020849034 -0.00069420346 -9.2715607 0 280500 -9.2715607 -9.2715607 0.0023124256 0.0028206257 0.0013947607 0.0027218905 -9.2715607 0 280600 -9.2715607 -9.2715607 0.00014758486 -0.00096517686 -0.00049998538 0.0019079168 -9.2715607 0 280700 -9.2715607 -9.2715607 4.8912374e-05 -0.00091935629 0.00082278373 0.00024330968 -9.2715607 0 280800 -9.2715607 -9.2715607 0.0001395429 -0.00012756098 0.00071263673 -0.00016644706 -9.2715607 0 280900 -9.2715607 -9.2715607 -9.680049e-05 -0.00014095156 -0.00011477013 -3.4679775e-05 -9.2715607 0 281000 -9.2715607 -9.2715607 -9.2405497e-05 -8.7014712e-05 -5.3630041e-05 -0.00013657174 -9.2715607 0 281049 -9.2715607 -9.2715607 9.3640152e-06 1.1442228e-05 1.6685931e-05 -3.6113459e-08 -9.2715607 0 Loop time of 5.29461 on 1 procs for 1215 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 = -9.27078589413 -9.27156073384 -9.27156073384 Force two-norm initial, final = 0.109986 5.36637e-08 Force max component initial, final = 0.107438 4.42209e-08 Final line search alpha, max atom move = 1 4.42209e-08 Iterations, force evaluations = 1215 2425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0089 | 5.0089 | 5.0089 | 0.0 | 94.60 Neigh | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.48 Comm | 0.03516 | 0.03516 | 0.03516 | 0.0 | 0.66 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.03 Other | | 0.2231 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 281049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281049 -9.264567 -9.264567 14.15779 0.079320954 1.3814611 41.012588 -9.264567 0 281100 -9.2653165 -9.2653165 0.44507767 -0.0045240177 0.61824938 0.72150765 -9.2653165 0 281200 -9.265342 -9.265342 0.061555063 0.012397542 0.082314277 0.089953368 -9.265342 0 281300 -9.2653426 -9.2653426 0.02378124 0.038694271 0.092993829 -0.060344379 -9.2653426 0 281400 -9.2653426 -9.2653426 0.0017361324 0.00021722965 0.0041624771 0.00082869046 -9.2653426 0 281500 -9.2653426 -9.2653426 -0.002096357 -0.0030238789 -0.003662352 0.00039715984 -9.2653426 0 281600 -9.2653426 -9.2653426 0.00010086569 0.00039082424 -0.00042660899 0.00033838182 -9.2653426 0 281621 -9.2653426 -9.2653426 -1.0840867e-05 -6.0780305e-05 1.6406721e-05 1.1850981e-05 -9.2653426 0 Loop time of 2.44592 on 1 procs for 572 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 = -9.26456696671 -9.26534256946 -9.26534256946 Force two-norm initial, final = 0.111253 2.0656e-07 Force max component initial, final = 0.108697 1.6119e-07 Final line search alpha, max atom move = 1 1.6119e-07 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.317 | 2.317 | 2.317 | 0.0 | 94.73 Neigh | 0.0099626 | 0.0099626 | 0.0099626 | 0.0 | 0.41 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 0.68 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.03 Other | | 0.1015 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281621 -9.2589791 -9.2589791 12.501636 -1.735415 0.99261394 38.247708 -9.2589791 0 281700 -9.2596332 -9.2596332 -0.044873518 -0.03792844 -0.095255779 -0.0014363332 -9.2596332 0 281800 -9.2596475 -9.2596475 -0.029683536 -0.00076834994 0.18536557 -0.27364782 -9.2596475 0 281900 -9.259648 -9.259648 0.019381634 -0.0081259953 0.01260325 0.053667646 -9.259648 0 282000 -9.2596483 -9.2596483 -0.047235354 -0.048195785 0.019121287 -0.11263156 -9.2596483 0 282100 -9.2596483 -9.2596483 0.0043550866 0.0062252986 0.0045711171 0.0022688443 -9.2596483 0 282200 -9.2596483 -9.2596483 9.0851045e-05 -0.00044401653 0.0020165836 -0.0013000139 -9.2596483 0 282300 -9.2596483 -9.2596483 -0.00013640575 -0.00014542011 -0.00020946778 -5.4329348e-05 -9.2596483 0 282327 -9.2596483 -9.2596483 -4.3201963e-07 -5.7824358e-07 -4.1098556e-07 -3.0682974e-07 -9.2596483 0 Loop time of 3.02069 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 = -9.25897912563 -9.25964832843 -9.25964832843 Force two-norm initial, final = 0.10382 7.50713e-08 Force max component initial, final = 0.101424 1.63587e-08 Final line search alpha, max atom move = 0.5 8.17935e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8649 | 2.8649 | 2.8649 | 0.0 | 94.84 Neigh | 0.0065279 | 0.0065279 | 0.0065279 | 0.0 | 0.22 Comm | 0.063386 | 0.063386 | 0.063386 | 0.0 | 2.10 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.0848 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 282327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282327 -9.2541531 -9.2541531 10.684352 -2.6731352 0.74365349 33.982537 -9.2541531 0 282400 -9.2546717 -9.2546717 0.044563749 0.25748078 -0.0069576465 -0.11683188 -9.2546717 0 282500 -9.2546797 -9.2546797 0.59785099 2.4518386 0.21615176 -0.87443736 -9.2546797 0 282600 -9.2546826 -9.2546826 -0.038930057 -0.045876711 -0.024020858 -0.046892602 -9.2546826 0 282700 -9.2546826 -9.2546826 0.0016461713 0.00048611276 0.0027909413 0.0016614598 -9.2546826 0 282800 -9.2546826 -9.2546826 8.5830567e-05 0.00010185978 -3.6927332e-05 0.00019255925 -9.2546826 0 282900 -9.2546826 -9.2546826 1.3512251e-05 3.073667e-05 2.5272843e-05 -1.5472761e-05 -9.2546826 0 282904 -9.2546826 -9.2546826 2.4014791e-05 8.7875533e-06 7.5768061e-05 -1.251124e-05 -9.2546826 0 Loop time of 2.40148 on 1 procs for 577 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 = -9.25415313419 -9.25468263256 -9.25468263256 Force two-norm initial, final = 0.0924136 2.48632e-07 Force max component initial, final = 0.0901613 2.01106e-07 Final line search alpha, max atom move = 1 2.01106e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1977 | 2.1977 | 2.1977 | 0.0 | 91.51 Neigh | 0.0064526 | 0.0064526 | 0.0064526 | 0.0 | 0.27 Comm | 0.083912 | 0.083912 | 0.083912 | 0.0 | 3.49 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.03 Other | | 0.1125 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282904 -9.250054 -9.250054 9.381983 -2.1251872 0.86421659 29.40692 -9.250054 0 283000 -9.2504496 -9.2504496 0.19762423 0.49714049 -0.19731799 0.2930502 -9.2504496 0 283100 -9.250452 -9.250452 -0.16512089 -0.18933162 -0.10069855 -0.2053325 -9.250452 0 283200 -9.2504521 -9.2504521 0.072836286 0.059312677 0.017502399 0.14169378 -9.2504521 0 283300 -9.2504522 -9.2504522 -0.0097992759 -0.0052719911 -0.049200121 0.025074284 -9.2504522 0 283400 -9.2504522 -9.2504522 0.00074784748 0.0013445165 0.00099653236 -9.7506398e-05 -9.2504522 0 283500 -9.2504522 -9.2504522 -9.3286091e-05 -0.00012440647 -5.3273629e-05 -0.00010217817 -9.2504522 0 283513 -9.2504522 -9.2504522 -0.00013342293 -0.00024101354 -8.5083351e-05 -7.417188e-05 -9.2504522 0 Loop time of 2.62912 on 1 procs for 609 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25005398737 -9.25045217622 -9.25045217622 Force two-norm initial, final = 0.0799437 1.25783e-06 Force max component initial, final = 0.0780566 6.40032e-07 Final line search alpha, max atom move = 1 6.40032e-07 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4725 | 2.4725 | 2.4725 | 0.0 | 94.04 Neigh | 0.036999 | 0.036999 | 0.036999 | 0.0 | 1.41 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 1.31 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.03 Other | | 0.08411 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 283513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283513 -9.2466912 -9.2466912 7.0914747 -2.5073244 0.32370277 23.458046 -9.2466912 0 283600 -9.2469627 -9.2469627 -0.021781887 0.082116799 -0.088745646 -0.058716815 -9.2469627 0 283700 -9.2469633 -9.2469633 0.015429251 -0.0034970808 0.03398128 0.015803553 -9.2469633 0 283800 -9.2469634 -9.2469634 0.00057898252 -0.010474289 -0.0086794743 0.020890711 -9.2469634 0 283900 -9.2469634 -9.2469634 0.0067372542 0.0042034585 0.0023956412 0.013612663 -9.2469634 0 284000 -9.2469634 -9.2469634 -0.0004215679 -0.0045595274 -0.0029006144 0.0061954381 -9.2469634 0 284100 -9.2469634 -9.2469634 -0.0064777107 -0.0074377655 -0.0085016136 -0.003493753 -9.2469634 0 284200 -9.2469634 -9.2469634 -0.00012876714 -4.5629693e-05 -6.0453399e-05 -0.00028021832 -9.2469634 0 284219 -9.2469634 -9.2469634 -2.4202185e-06 -2.9632946e-07 -5.4002635e-06 -1.5640624e-06 -9.2469634 0 Loop time of 3.09129 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24669122415 -9.24696341463 -9.24696341463 Force two-norm initial, final = 0.0640135 2.36486e-07 Force max component initial, final = 0.0622916 4.78585e-08 Final line search alpha, max atom move = 0.5 2.39292e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9384 | 2.9384 | 2.9384 | 0.0 | 95.05 Neigh | 0.0065351 | 0.0065351 | 0.0065351 | 0.0 | 0.21 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 1.15 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.1095 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284219 -9.2440554 -9.2440554 5.4342956 -2.2161869 0.16195953 18.357114 -9.2440554 0 284300 -9.2442196 -9.2442196 -0.008937507 0.073960232 -0.12289848 0.022125731 -9.2442196 0 284400 -9.2442212 -9.2442212 -0.045191247 -0.043263689 0.03526045 -0.1275705 -9.2442212 0 284500 -9.2442216 -9.2442216 -0.039614726 -0.0049846478 -0.065835569 -0.048023962 -9.2442216 0 284600 -9.2442216 -9.2442216 -0.047281832 -0.056134716 -0.075013631 -0.010697148 -9.2442216 0 284700 -9.2442216 -9.2442216 0.00089057441 0.00044780383 0.00011497989 0.0021089395 -9.2442216 0 284800 -9.2442216 -9.2442216 0.00062318681 0.00032930604 0.0034379318 -0.0018976774 -9.2442216 0 284900 -9.2442216 -9.2442216 -0.00022325296 -0.00025047746 -0.00016574696 -0.00025353446 -9.2442216 0 284932 -9.2442216 -9.2442216 -1.5229343e-07 1.1888964e-05 -1.04088e-05 -1.9370436e-06 -9.2442216 0 Loop time of 3.11226 on 1 procs for 713 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 = -9.24405540879 -9.24422163746 -9.24422163746 Force two-norm initial, final = 0.0501843 1.46013e-07 Force max component initial, final = 0.0487633 3.15907e-08 Final line search alpha, max atom move = 0.5 1.57953e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9417 | 2.9417 | 2.9417 | 0.0 | 94.52 Neigh | 0.004982 | 0.004982 | 0.004982 | 0.0 | 0.16 Comm | 0.048534 | 0.048534 | 0.048534 | 0.0 | 1.56 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.03 Other | | 0.1157 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 284932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284932 -9.2420925 -9.2420925 4.48399 -1.3288863 0.41966677 14.361189 -9.2420925 0 285000 -9.2421895 -9.2421895 0.24078075 -0.37551069 0.22825841 0.86959455 -9.2421895 0 285100 -9.2421907 -9.2421907 0.07167466 0.059029448 0.14012293 0.015871603 -9.2421907 0 285200 -9.2421907 -9.2421907 -0.011872853 0.021630765 -0.0038316447 -0.053417681 -9.2421907 0 285300 -9.2421908 -9.2421908 -0.00028757296 -0.0017995975 0.00016132612 0.00077555251 -9.2421908 0 285400 -9.2421908 -9.2421908 0.025568889 0.034866362 0.024433551 0.017406755 -9.2421908 0 285500 -9.2421908 -9.2421908 0.00034931727 -0.00022168609 0.00019890009 0.0010707378 -9.2421908 0 285600 -9.2421908 -9.2421908 -2.4190101e-05 0.0004734114 -0.00078159628 0.00023561458 -9.2421908 0 285638 -9.2421908 -9.2421908 -4.4797845e-08 -4.6918641e-07 7.045818e-07 -3.6978893e-07 -9.2421908 0 Loop time of 3.01114 on 1 procs for 706 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 = -9.2420924512 -9.24219076278 -9.24219076278 Force two-norm initial, final = 0.039105 1.26646e-07 Force max component initial, final = 0.0381584 2.5525e-08 Final line search alpha, max atom move = 0.5 1.27625e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7899 | 2.7899 | 2.7899 | 0.0 | 92.65 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 0.84 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 1.14 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.04 Other | | 0.1603 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 285638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285638 -9.2407956 -9.2407956 2.9621372 -0.90356346 0.2701444 9.5198306 -9.2407956 0 285700 -9.2408387 -9.2408387 0.019336585 0.060393995 -0.025819239 0.023434997 -9.2408387 0 285800 -9.2408394 -9.2408394 0.011890474 -0.0031467316 0.0061255032 0.032692651 -9.2408394 0 285900 -9.2408394 -9.2408394 0.01462386 0.010620451 0.0019248913 0.031326239 -9.2408394 0 286000 -9.2408395 -9.2408395 -0.0017291505 0.00055996163 0.0040528703 -0.0098002833 -9.2408395 0 286100 -9.2408395 -9.2408395 0.00032443496 0.00037358825 -0.00075853608 0.0013582527 -9.2408395 0 286200 -9.2408395 -9.2408395 -8.5130774e-05 -0.00012414732 0.00014083055 -0.00027207555 -9.2408395 0 286300 -9.2408395 -9.2408395 4.2771674e-06 5.7904696e-06 -1.1530345e-05 1.8571377e-05 -9.2408395 0 286400 -9.2408395 -9.2408395 -3.0252193e-06 -9.8838675e-06 1.7085915e-06 -9.0038183e-07 -9.2408395 0 286447 -9.2408395 -9.2408395 -1.1186787e-06 -6.7683149e-06 7.1900946e-06 -3.777816e-06 -9.2408395 0 Loop time of 3.52116 on 1 procs for 809 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 = -9.24079556746 -9.24083945223 -9.24083945223 Force two-norm initial, final = 0.0259275 2.83207e-08 Force max component initial, final = 0.0253001 1.9111e-08 Final line search alpha, max atom move = 1 1.9111e-08 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3571 | 3.3571 | 3.3571 | 0.0 | 95.34 Neigh | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 0.08 Comm | 0.037654 | 0.037654 | 0.037654 | 0.0 | 1.07 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.04 Other | | 0.1221 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286447 -9.2401377 -9.2401377 1.4997068 -0.4537439 0.12443269 4.8284317 -9.2401377 0 286500 -9.2401489 -9.2401489 0.13815973 -0.065669059 0.099159183 0.38098907 -9.2401489 0 286600 -9.2401491 -9.2401491 0.0097787269 0.0084764593 0.029205774 -0.0083460522 -9.2401491 0 286700 -9.2401492 -9.2401492 -0.021277254 -0.0082077109 -0.025529501 -0.030094549 -9.2401492 0 286800 -9.2401492 -9.2401492 0.0030358886 0.018529111 -0.038667026 0.029245581 -9.2401492 0 286900 -9.2401492 -9.2401492 6.238455e-05 6.0578126e-05 5.5478916e-05 7.1096608e-05 -9.2401492 0 287000 -9.2401492 -9.2401492 -7.4975733e-07 7.2864034e-06 3.5072657e-05 -4.4608332e-05 -9.2401492 0 287017 -9.2401492 -9.2401492 1.1629129e-06 1.4270743e-06 -1.9633924e-06 4.0250567e-06 -9.2401492 0 Loop time of 2.51539 on 1 procs for 570 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 = -9.2401377239 -9.24014920956 -9.24014920956 Force two-norm initial, final = 0.0131487 1.29891e-08 Force max component initial, final = 0.012834 1.06986e-08 Final line search alpha, max atom move = 1 1.06986e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.388 | 2.388 | 2.388 | 0.0 | 94.94 Neigh | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.07 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.04 Other | | 0.1059 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287017 -9.2401098 -9.2401098 0.086880115 -0.00082951575 -0.016880721 0.27835058 -9.2401098 0 287100 -9.2401099 -9.2401099 -0.0065787196 -0.021968283 -2.4819164e-05 0.0022569437 -9.2401099 0 287200 -9.2401099 -9.2401099 7.7645057e-05 0.00025370497 -0.0011381826 0.0011174128 -9.2401099 0 287300 -9.2401099 -9.2401099 5.7619938e-07 -1.3022476e-07 1.4048991e-07 1.718333e-06 -9.2401099 0 287376 -9.2401099 -9.2401099 1.7273977e-10 -1.3289866e-08 4.9230569e-09 8.8850285e-09 -9.2401099 0 Loop time of 1.49915 on 1 procs for 359 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 = -9.24010983335 -9.24010987288 -9.24010987288 Force two-norm initial, final = 0.00075631 6.97716e-11 Force max component initial, final = 0.000739911 3.53272e-11 Final line search alpha, max atom move = 0.5 1.76636e-11 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3636 | 1.3636 | 1.3636 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 1.55 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.1118 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287376 -9.2407119 -9.2407119 -1.2881026 0.43736027 -0.15403397 -4.147634 -9.2407119 0 287400 -9.2407198 -9.2407198 0.0095906588 0.18313939 -0.26129027 0.10692286 -9.2407198 0 287500 -9.2407207 -9.2407207 0.047473562 0.026229022 0.17897878 -0.062787116 -9.2407207 0 287600 -9.2407207 -9.2407207 0.00082360797 -0.0025696771 0.0011112119 0.0039292891 -9.2407207 0 287700 -9.2407207 -9.2407207 -0.0074319091 -0.0090727047 -0.00032341182 -0.012899611 -9.2407207 0 287800 -9.2407207 -9.2407207 -0.00071093066 -0.00052126421 -0.00038206625 -0.0012294615 -9.2407207 0 287893 -9.2407207 -9.2407207 -2.5981662e-05 -1.5742668e-05 -2.1366741e-05 -4.0835576e-05 -9.2407207 0 Loop time of 2.20527 on 1 procs for 517 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24071192892 -9.24072069757 -9.24072069757 Force two-norm initial, final = 0.0113103 1.52435e-07 Force max component initial, final = 0.0110253 1.08549e-07 Final line search alpha, max atom move = 1 1.08549e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0252 | 2.0252 | 2.0252 | 0.0 | 91.84 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Comm | 0.042181 | 0.042181 | 0.042181 | 0.0 | 1.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.013098 | 0.013098 | 0.013098 | 0.0 | 0.59 Other | | 0.1239 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287893 -9.2419531 -9.2419531 -2.6366632 0.84467079 -0.28738737 -8.467273 -9.2419531 0 287900 -9.2419782 -9.2419782 0.0056347399 -0.056688535 -0.4903248 0.56391756 -9.2419782 0 288000 -9.2419904 -9.2419904 -0.0018128578 0.059274144 0.01098088 -0.075693597 -9.2419904 0 288100 -9.2419904 -9.2419904 0.004418577 -0.00033755753 -0.003780051 0.01737334 -9.2419904 0 288200 -9.2419904 -9.2419904 -0.00025893058 -0.00030416006 -0.00022399301 -0.00024863866 -9.2419904 0 288225 -9.2419904 -9.2419904 0.00027580991 0.00029735446 0.00025691745 0.00027315783 -9.2419904 0 Loop time of 1.39094 on 1 procs for 332 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24195313297 -9.24199040961 -9.24199040961 Force two-norm initial, final = 0.0230747 1.42728e-06 Force max component initial, final = 0.0225063 7.90263e-07 Final line search alpha, max atom move = 1 7.90263e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 92.02 Neigh | 0.00261 | 0.00261 | 0.00261 | 0.0 | 0.19 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 1.63 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.04 Other | | 0.0851 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 288225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288225 -9.2438508 -9.2438508 -3.9675715 1.2051843 -0.41628969 -12.691609 -9.2438508 0 288300 -9.2439357 -9.2439357 0.13228106 0.16758679 0.12083067 0.10842572 -9.2439357 0 288400 -9.2439362 -9.2439362 0.039573086 0.06423443 0.048695487 0.0057893422 -9.2439362 0 288500 -9.2439363 -9.2439363 0.00072360641 0.00069231936 0.00064421012 0.00083428976 -9.2439363 0 288600 -9.2439363 -9.2439363 0.00055133567 0.00053526534 0.00041805347 0.00070068821 -9.2439363 0 288624 -9.2439363 -9.2439363 -1.5303541e-05 -3.0992046e-05 3.0345574e-06 -1.7953133e-05 -9.2439363 0 Loop time of 1.68626 on 1 procs for 399 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24385079129 -9.24393625676 -9.24393625676 Force two-norm initial, final = 0.0345701 3.45068e-07 Force max component initial, final = 0.0337302 8.23485e-08 Final line search alpha, max atom move = 0.5 4.11743e-08 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 95.05 Neigh | 0.019905 | 0.019905 | 0.019905 | 0.0 | 1.18 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 1.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.04 Other | | 0.03664 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288624 -9.2464284 -9.2464284 -5.2862688 1.4998567 -0.53974342 -16.81892 -9.2464284 0 288700 -9.246579 -9.246579 -0.047089854 -0.014169461 -0.14308256 0.015982462 -9.246579 0 288800 -9.2465811 -9.2465811 0.00017749692 0.052312367 -0.00059973606 -0.05118014 -9.2465811 0 288900 -9.2465814 -9.2465814 0.082061924 0.054566711 0.12270291 0.068916155 -9.2465814 0 289000 -9.2465816 -9.2465816 0.055629014 0.035476658 0.086842245 0.04456814 -9.2465816 0 289100 -9.2465816 -9.2465816 -0.012407527 -0.023281142 -0.017149623 0.0032081849 -9.2465816 0 289200 -9.2465816 -9.2465816 0.0012791821 0.0044165452 0.0011845574 -0.0017635562 -9.2465816 0 289300 -9.2465816 -9.2465816 -0.00011844082 0.00023445646 -0.0014191251 0.0008293462 -9.2465816 0 289400 -9.2465816 -9.2465816 -0.00025738525 -0.0011691665 -0.00058377246 0.00098078324 -9.2465816 0 289436 -9.2465816 -9.2465816 7.5122447e-05 0.00021315093 0.00036651546 -0.00035429906 -9.2465816 0 Loop time of 3.47013 on 1 procs for 812 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24642837149 -9.24658162817 -9.24658162817 Force two-norm initial, final = 0.0457879 1.48189e-06 Force max component initial, final = 0.0446901 9.73642e-07 Final line search alpha, max atom move = 1 9.73642e-07 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2393 | 3.2393 | 3.2393 | 0.0 | 93.35 Neigh | 0.020489 | 0.020489 | 0.020489 | 0.0 | 0.59 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 2.91 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.04 Other | | 0.1078 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 289436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289436 -9.2497313 -9.2497313 -5.9802603 2.4953887 -0.52259787 -19.913572 -9.2497313 0 289500 -9.2499512 -9.2499512 -0.95858593 -1.6011072 -1.0403724 -0.23427819 -9.2499512 0 289600 -9.2499563 -9.2499563 -0.41924168 -0.28202606 -0.67240097 -0.30329801 -9.2499563 0 289700 -9.2499574 -9.2499574 0.3178251 0.38002365 0.56563882 0.0078128376 -9.2499574 0 289800 -9.2499598 -9.2499598 0.40775813 0.023335594 0.10380657 1.0961322 -9.2499598 0 289900 -9.2499604 -9.2499604 0.00075325653 -0.011962586 -0.0014471294 0.015669485 -9.2499604 0 290000 -9.2499605 -9.2499605 -0.0052974537 -0.013737794 -0.0071269136 0.0049723468 -9.2499605 0 290100 -9.2499605 -9.2499605 -0.0010010941 -0.0012643511 -0.0013636737 -0.00037525742 -9.2499605 0 290174 -9.2499605 -9.2499605 -0.00025247462 -0.00032263001 -0.0001719936 -0.00026280024 -9.2499605 0 Loop time of 3.18483 on 1 procs for 738 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 = -9.24973125051 -9.24996045795 -9.24996045795 Force two-norm initial, final = 0.0544758 1.37696e-06 Force max component initial, final = 0.0528986 8.56723e-07 Final line search alpha, max atom move = 1 8.56723e-07 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0074 | 3.0074 | 3.0074 | 0.0 | 94.43 Neigh | 0.0077851 | 0.0077851 | 0.0077851 | 0.0 | 0.24 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.80 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.04 Other | | 0.1425 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 290174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290174 -9.2537602 -9.2537602 -7.8674476 1.7701505 -0.75269387 -24.6198 -9.2537602 0 290200 -9.2540677 -9.2540677 0.62148707 2.4653868 0.51907583 -1.1200014 -9.2540677 0 290300 -9.2540998 -9.2540998 -0.050921695 -0.62943702 0.39914004 0.077531896 -9.2540998 0 290400 -9.2541022 -9.2541022 0.20268615 -0.22640038 0.25300219 0.58145663 -9.2541022 0 290500 -9.2541034 -9.2541034 0.012772465 0.040222869 0.030156612 -0.032062084 -9.2541034 0 290600 -9.2541034 -9.2541034 0.016391467 0.038221666 0.013648432 -0.0026956967 -9.2541034 0 290700 -9.2541034 -9.2541034 3.345306e-05 0.000122101 -4.1533248e-05 1.979143e-05 -9.2541034 0 290800 -9.2541034 -9.2541034 4.5680482e-05 -7.8594558e-05 6.819995e-05 0.00014743605 -9.2541034 0 290900 -9.2541034 -9.2541034 -6.9428064e-07 -8.0093559e-07 -2.807296e-06 1.5253897e-06 -9.2541034 0 290942 -9.2541034 -9.2541034 1.2902747e-10 -1.0196818e-08 4.3491188e-08 -3.2907288e-08 -9.2541034 0 Loop time of 3.3353 on 1 procs for 768 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 = -9.25376020079 -9.25410343938 -9.25410343938 Force two-norm initial, final = 0.0669291 2.45307e-10 Force max component initial, final = 0.0653797 1.15453e-10 Final line search alpha, max atom move = 1 1.15453e-10 Iterations, force evaluations = 768 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1581 | 3.1581 | 3.1581 | 0.0 | 94.69 Neigh | 0.012256 | 0.012256 | 0.012256 | 0.0 | 0.37 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 1.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.04 Other | | 0.1001 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290942 -9.2585264 -9.2585264 -8.7498372 2.3098534 -0.60675666 -27.952608 -9.2585264 0 291000 -9.2589689 -9.2589689 -1.1197587 -0.20561063 -1.7520434 -1.4016221 -9.2589689 0 291100 -9.2589788 -9.2589788 -0.02927249 -0.119235 0.041267915 -0.0098503842 -9.2589788 0 291200 -9.2589793 -9.2589793 0.011566398 0.17178567 -0.16365385 0.02656737 -9.2589793 0 291300 -9.2589795 -9.2589795 0.0073852961 0.0064691766 0.0083592585 0.0073274532 -9.2589795 0 291400 -9.2589795 -9.2589795 0.0023172322 -0.005435957 0.0030564458 0.0093312078 -9.2589795 0 291500 -9.2589795 -9.2589795 0.0044453355 0.0052280506 0.0034215776 0.0046863784 -9.2589795 0 291600 -9.2589795 -9.2589795 0.0016392159 0.0041141697 0.0030181384 -0.0022146605 -9.2589795 0 291700 -9.2589795 -9.2589795 -3.7893517e-05 -7.6046987e-05 -9.4785618e-05 5.7152056e-05 -9.2589795 0 291762 -9.2589795 -9.2589795 4.2676185e-05 5.1714283e-06 1.6514584e-05 0.00010634254 -9.2589795 0 Loop time of 3.66668 on 1 procs for 820 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 = -9.2585264475 -9.25897951102 -9.25897951102 Force two-norm initial, final = 0.0760354 3.28653e-07 Force max component initial, final = 0.0742004 2.82296e-07 Final line search alpha, max atom move = 1 2.82296e-07 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3662 | 3.3662 | 3.3662 | 0.0 | 91.81 Neigh | 0.013573 | 0.013573 | 0.013573 | 0.0 | 0.37 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 3.81 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.04 Other | | 0.1453 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 291762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291762 -9.2640114 -9.2640114 -10.752202 0.48747904 -0.85183051 -31.892256 -9.2640114 0 291800 -9.2645584 -9.2645584 -0.90139392 -3.1619281 -3.8870196 4.3447659 -9.2645584 0 291900 -9.2645958 -9.2645958 -0.1216916 -0.31102994 -0.076507231 0.022462358 -9.2645958 0 292000 -9.2645964 -9.2645964 -0.093641026 -0.14700315 0.060358502 -0.19427843 -9.2645964 0 292100 -9.264597 -9.264597 -0.099911687 0.018325768 -0.091916442 -0.22614439 -9.264597 0 292200 -9.2645976 -9.2645976 -0.054304428 -0.05853464 0.0048208696 -0.10919951 -9.2645976 0 292300 -9.2645976 -9.2645976 0.0022528115 0.0033163157 0.0011609709 0.0022811478 -9.2645976 0 292400 -9.2645976 -9.2645976 1.9960088e-05 0.00049063958 0.00030200075 -0.00073276006 -9.2645976 0 292500 -9.2645976 -9.2645976 -1.7174896e-05 -0.00017037157 -0.00010961704 0.00022846392 -9.2645976 0 292582 -9.2645976 -9.2645976 4.1918732e-06 2.4445457e-06 2.0682277e-06 8.0628464e-06 -9.2645976 0 Loop time of 3.62203 on 1 procs for 820 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 = -9.26401141918 -9.26459761719 -9.26459761719 Force two-norm initial, final = 0.0864155 2.9077e-08 Force max component initial, final = 0.0846206 2.13938e-08 Final line search alpha, max atom move = 0.5 1.06969e-08 Iterations, force evaluations = 820 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3808 | 3.3808 | 3.3808 | 0.0 | 93.34 Neigh | 0.027915 | 0.027915 | 0.027915 | 0.0 | 0.77 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 0.84 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.04 Other | | 0.1811 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 292582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292582 -9.2701383 -9.2701383 -10.944498 0.71751856 -1.1992239 -32.351789 -9.2701383 0 292600 -9.2706893 -9.2706893 -1.9888722 -7.3293324 -0.018786079 1.381502 -9.2706893 0 292700 -9.2707845 -9.2707845 -0.023183758 -0.14208918 -0.0013134171 0.073851318 -9.2707845 0 292800 -9.2707858 -9.2707858 0.092101074 -0.1114858 0.10548652 0.2823025 -9.2707858 0 292900 -9.270786 -9.270786 0.011522562 -0.033246688 -0.036613432 0.10442781 -9.270786 0 293000 -9.2707861 -9.2707861 -0.00061620053 -5.8200636e-06 -0.0075695075 0.005726726 -9.2707861 0 293100 -9.2707861 -9.2707861 0.0081182666 0.0059689816 0.0092188882 0.0091669298 -9.2707861 0 293200 -9.2707861 -9.2707861 -3.2287531e-06 0.0017477511 0.00076130641 -0.0025187437 -9.2707861 0 293217 -9.2707861 -9.2707861 -0.00050658491 -0.00093393457 -0.00043997796 -0.00014584218 -9.2707861 0 Loop time of 2.88095 on 1 procs for 635 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 = -9.27013834112 -9.27078605687 -9.27078605687 Force two-norm initial, final = 0.0878543 3.08161e-06 Force max component initial, final = 0.0857951 2.47519e-06 Final line search alpha, max atom move = 1 2.47519e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7055 | 2.7055 | 2.7055 | 0.0 | 93.91 Neigh | 0.02777 | 0.02777 | 0.02777 | 0.0 | 0.96 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 0.81 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.04 Other | | 0.123 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 293217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293217 -9.2765695 -9.2765695 -11.825272 -0.80649697 -0.56341165 -34.105906 -9.2765695 0 293300 -9.2772556 -9.2772556 0.086678477 -0.32323055 0.12895643 0.45430955 -9.2772556 0 293400 -9.2772642 -9.2772642 -0.0086844605 0.0042274462 -0.009048252 -0.021232576 -9.2772642 0 293500 -9.2772643 -9.2772643 0.0059576506 0.0009425976 0.011594298 0.0053360557 -9.2772643 0 293569 -9.2772643 -9.2772643 -0.0010563806 -0.00052598432 -0.0022516138 -0.00039154374 -9.2772643 0 Loop time of 1.61107 on 1 procs for 352 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 = -9.27656949462 -9.27726433675 -9.27726433675 Force two-norm initial, final = 0.0924176 6.84555e-06 Force max component initial, final = 0.0903997 5.96511e-06 Final line search alpha, max atom move = 1 5.96511e-06 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 95.54 Neigh | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.92 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 1.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.03641 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 293569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293569 -9.2828167 -9.2828167 -10.909903 -1.7958293 0.085076591 -31.018957 -9.2828167 0 293600 -9.2833598 -9.2833598 0.39163592 3.2005965 2.6915579 -4.7172466 -9.2833598 0 293700 -9.2833955 -9.2833955 -0.20089685 -0.7017695 0.99526252 -0.89618357 -9.2833955 0 293800 -9.2834058 -9.2834058 -0.034968691 0.071712104 -0.23170157 0.055083394 -9.2834058 0 293900 -9.2834083 -9.2834083 0.16984623 0.025373355 0.39339078 0.090774551 -9.2834083 0 294000 -9.2834097 -9.2834097 0.0012810455 0.041765431 -0.029812887 -0.008109407 -9.2834097 0 294100 -9.2834098 -9.2834098 0.0065482877 -0.0065832641 0.026409818 -0.0001816912 -9.2834098 0 294200 -9.2834098 -9.2834098 -0.0071672892 -0.011987927 -0.0032702991 -0.0062436421 -9.2834098 0 294300 -9.2834098 -9.2834098 -0.0070357107 0.0029367947 -0.013535374 -0.010508552 -9.2834098 0 294400 -9.2834098 -9.2834098 4.6649613e-05 -5.5437676e-05 0.00016479898 3.0587538e-05 -9.2834098 0 294500 -9.2834098 -9.2834098 3.7422899e-06 -8.150292e-06 2.241091e-06 1.7136071e-05 -9.2834098 0 294510 -9.2834098 -9.2834098 4.053812e-06 3.277073e-06 1.9297854e-06 6.9545775e-06 -9.2834098 0 Loop time of 4.11718 on 1 procs for 941 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 = -9.28281665578 -9.28340983804 -9.28340983804 Force two-norm initial, final = 0.0842351 2.69631e-08 Force max component initial, final = 0.0821732 1.84248e-08 Final line search alpha, max atom move = 1 1.84248e-08 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8266 | 3.8266 | 3.8266 | 0.0 | 92.94 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.32 Comm | 0.063232 | 0.063232 | 0.063232 | 0.0 | 1.54 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.015489 | 0.015489 | 0.015489 | 0.0 | 0.38 Other | | 0.1985 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 294510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294510 -9.2880021 -9.2880021 -8.3778532 -1.5768269 1.2255258 -24.782259 -9.2880021 0 294600 -9.2883646 -9.2883646 0.27166085 2.2124283 -0.52574089 -0.87170487 -9.2883646 0 294700 -9.2883766 -9.2883766 0.45028277 0.22293354 0.16476084 0.96315392 -9.2883766 0 294800 -9.2883785 -9.2883785 -0.24358936 -0.18943208 -0.42940327 -0.11193272 -9.2883785 0 294900 -9.2883798 -9.2883798 0.29609834 0.29472442 0.41669616 0.17687443 -9.2883798 0 295000 -9.2883799 -9.2883799 0.0086317391 0.0055573021 0.0079042095 0.012433706 -9.2883799 0 295100 -9.2883799 -9.2883799 0.0093768973 -0.01177853 -0.0075738544 0.047483076 -9.2883799 0 295200 -9.2883799 -9.2883799 4.2291058e-05 -0.0002383662 -0.001106827 0.0014720664 -9.2883799 0 295221 -9.2883799 -9.2883799 -4.5855178e-07 0.00021058841 -5.4926127e-05 -0.00015703794 -9.2883799 0 Loop time of 3.11915 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 = -9.28800206195 -9.2883799256 -9.2883799256 Force two-norm initial, final = 0.0674104 7.63763e-07 Force max component initial, final = 0.0656202 5.57372e-07 Final line search alpha, max atom move = 0.5 2.78686e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8969 | 2.8969 | 2.8969 | 0.0 | 92.87 Neigh | 0.02012 | 0.02012 | 0.02012 | 0.0 | 0.65 Comm | 0.040165 | 0.040165 | 0.040165 | 0.0 | 1.29 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.1604 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295221 -9.2912269 -9.2912269 -5.0425033 -2.8701617 2.5469351 -14.804283 -9.2912269 0 295300 -9.2913576 -9.2913576 -0.04672845 0.10717242 -0.04290489 -0.20445289 -9.2913576 0 295400 -9.291358 -9.291358 0.0042972357 -0.00039228068 0.061311152 -0.048027165 -9.291358 0 295500 -9.2913581 -9.2913581 -0.053499003 -0.057959131 -0.054749256 -0.047788622 -9.2913581 0 295600 -9.2913582 -9.2913582 0.022794851 -0.012355111 0.058875922 0.021863743 -9.2913582 0 295700 -9.2913582 -9.2913582 0.005217058 0.0051835476 0.0042870285 0.0061805978 -9.2913582 0 295800 -9.2913582 -9.2913582 0.0013233559 0.001521636 0.00086503443 0.0015833971 -9.2913582 0 295892 -9.2913582 -9.2913582 -4.8384221e-07 5.1673903e-06 -8.633857e-06 2.0149401e-06 -9.2913582 0 Loop time of 2.95232 on 1 procs for 671 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 = -9.29122689948 -9.29135824554 -9.29135824554 Force two-norm initial, final = 0.0414161 3.0272e-08 Force max component initial, final = 0.0391857 2.28471e-08 Final line search alpha, max atom move = 1 2.28471e-08 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7938 | 2.7938 | 2.7938 | 0.0 | 94.63 Neigh | 0.0050707 | 0.0050707 | 0.0050707 | 0.0 | 0.17 Comm | 0.048916 | 0.048916 | 0.048916 | 0.0 | 1.66 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.04 Other | | 0.103 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 295892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295892 -9.2918383 -9.2918383 -0.95186168 -4.5946011 3.9154165 -2.1764004 -9.2918383 0 295900 -9.2918414 -9.2918414 0.0054012374 -0.12306245 -0.082798426 0.22206459 -9.2918414 0 296000 -9.2918422 -9.2918422 -0.0041916267 -0.0037189046 -0.010710339 0.0018543631 -9.2918422 0 296100 -9.2918422 -9.2918422 -2.1455901e-05 -2.8123425e-05 -2.6242636e-05 -1.0001641e-05 -9.2918422 0 296200 -9.2918422 -9.2918422 -1.383737e-06 -2.316014e-06 -1.0708844e-06 -7.6431255e-07 -9.2918422 0 296212 -9.2918422 -9.2918422 9.8372288e-07 -1.8461383e-07 1.2257869e-06 1.9099956e-06 -9.2918422 0 Loop time of 1.56404 on 1 procs for 320 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29183831286 -9.29184218253 -9.29184218253 Force two-norm initial, final = 0.0170305 6.07404e-09 Force max component initial, final = 0.0121591 5.05458e-09 Final line search alpha, max atom move = 1 5.05458e-09 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 0.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.0358 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296212 -9.2899484 -9.2899484 3.4507322 -5.1624635 5.1375585 10.377102 -9.2899484 0 296300 -9.2900094 -9.2900094 -0.13291388 0.29586028 -0.55345424 -0.14114767 -9.2900094 0 296400 -9.2900097 -9.2900097 -0.022869229 -0.050183014 -0.0084779135 -0.00994676 -9.2900097 0 296500 -9.2900097 -9.2900097 -0.0059290315 -0.014706122 0.004461234 -0.0075422064 -9.2900097 0 296600 -9.2900097 -9.2900097 -0.00066157744 -0.00029155987 -0.00055959963 -0.0011335728 -9.2900097 0 296700 -9.2900097 -9.2900097 -0.00075184966 -0.00068219317 -0.0014730238 -0.00010033201 -9.2900097 0 296800 -9.2900097 -9.2900097 -0.00039031707 -0.00042997445 -0.00011441337 -0.00062656339 -9.2900097 0 296900 -9.2900097 -9.2900097 -0.00028669816 -0.00061866134 -0.00017771784 -6.3715298e-05 -9.2900097 0 297000 -9.2900097 -9.2900097 0.00010008213 0.00027423846 -0.0001848278 0.00021083573 -9.2900097 0 297100 -9.2900097 -9.2900097 1.5029078e-05 8.9835913e-05 -5.1497158e-05 6.7484797e-06 -9.2900097 0 297200 -9.2900097 -9.2900097 -2.1284274e-06 -1.0165947e-05 9.9178397e-06 -6.1371755e-06 -9.2900097 0 297300 -9.2900097 -9.2900097 3.3476662e-08 1.3867496e-07 -1.2539969e-07 8.715472e-08 -9.2900097 0 297400 -9.2900097 -9.2900097 9.2310163e-09 -1.0258923e-08 1.4311893e-08 2.3640079e-08 -9.2900097 0 297425 -9.2900097 -9.2900097 -3.56496e-09 -9.0000117e-09 -9.8508147e-09 8.1559466e-09 -9.2900097 0 Loop time of 5.23513 on 1 procs for 1213 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 = -9.28994835723 -9.29000974405 -9.29000974405 Force two-norm initial, final = 0.0341174 4.38663e-11 Force max component initial, final = 0.0274609 2.60682e-11 Final line search alpha, max atom move = 1 2.60682e-11 Iterations, force evaluations = 1213 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.803 | 4.803 | 4.803 | 0.0 | 91.74 Neigh | 0.0029371 | 0.0029371 | 0.0029371 | 0.0 | 0.06 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 2.56 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.01 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.04 Other | | 0.2927 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 297425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297425 -9.2863522 -9.2863522 6.7576692 -5.2756378 5.7753252 19.77332 -9.2863522 0 297500 -9.286556 -9.286556 -0.041635486 0.085328452 -0.051556152 -0.15867876 -9.286556 0 297600 -9.286559 -9.286559 -0.086704333 -0.15688029 -0.012032382 -0.091200324 -9.286559 0 297700 -9.2865593 -9.2865593 -0.016044804 -0.096504289 0.025260978 0.023108899 -9.2865593 0 297800 -9.2865596 -9.2865596 0.032726446 0.026798969 -0.082014227 0.15339459 -9.2865596 0 297900 -9.2865597 -9.2865597 0.00056431282 -0.00029828057 0.0029693634 -0.0009781444 -9.2865597 0 298000 -9.2865597 -9.2865597 0.00046899168 0.00011446848 0.00097421401 0.00031829254 -9.2865597 0 298100 -9.2865597 -9.2865597 8.1420104e-06 1.0876296e-06 2.8918719e-05 -5.5803173e-06 -9.2865597 0 298115 -9.2865597 -9.2865597 -2.4880305e-06 -8.4676476e-07 -5.4502788e-06 -1.1670479e-06 -9.2865597 0 Loop time of 3.12512 on 1 procs for 690 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 = -9.28635217041 -9.28655968408 -9.28655968408 Force two-norm initial, final = 0.0574925 2.615e-08 Force max component initial, final = 0.0523326 1.44267e-08 Final line search alpha, max atom move = 1 1.44267e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9422 | 2.9422 | 2.9422 | 0.0 | 94.15 Neigh | 0.0059953 | 0.0059953 | 0.0059953 | 0.0 | 0.19 Comm | 0.062569 | 0.062569 | 0.062569 | 0.0 | 2.00 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.015593 | 0.015593 | 0.015593 | 0.0 | 0.50 Other | | 0.09849 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 298115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298115 -9.2828904 -9.2828904 6.9285828 1.4900035 -0.31177098 19.607516 -9.2828904 0 298200 -9.2830859 -9.2830859 0.47454863 -0.43197654 1.3489701 0.50665237 -9.2830859 0 298300 -9.2830881 -9.2830881 -0.039657738 -0.070306181 0.001505839 -0.050172871 -9.2830881 0 298400 -9.2830885 -9.2830885 -0.073801164 -0.050682442 -0.091100513 -0.079620538 -9.2830885 0 298500 -9.2830893 -9.2830893 -0.0091036909 -0.0093801556 -0.009193605 -0.0087373121 -9.2830893 0 298600 -9.2830893 -9.2830893 -0.0036008789 -0.0023281564 -0.0092494726 0.00077499235 -9.2830893 0 298700 -9.2830893 -9.2830893 -0.0029390998 -0.0053512152 -0.0076841847 0.0042181005 -9.2830893 0 298800 -9.2830893 -9.2830893 -0.0012877295 -0.0037815342 -0.00027733615 0.00019568196 -9.2830893 0 298900 -9.2830893 -9.2830893 -0.00047940984 -0.00074172453 -0.00075153817 5.5033161e-05 -9.2830893 0 298993 -9.2830893 -9.2830893 -5.636012e-05 -9.2286677e-05 -0.00010395039 2.7156704e-05 -9.2830893 0 Loop time of 3.89357 on 1 procs for 878 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2828903583 -9.28308933889 -9.28308933889 Force two-norm initial, final = 0.053328 3.76415e-07 Force max component initial, final = 0.0519065 2.75267e-07 Final line search alpha, max atom move = 1 2.75267e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.657 | 3.657 | 3.657 | 0.0 | 93.93 Neigh | 0.020252 | 0.020252 | 0.020252 | 0.0 | 0.52 Comm | 0.079476 | 0.079476 | 0.079476 | 0.0 | 2.04 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.04 Other | | 0.1349 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 298993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298993 -9.2781881 -9.2781881 9.5402681 -3.6530099 5.0100146 27.2638 -9.2781881 0 299000 -9.2784386 -9.2784386 1.0255162 -1.4223967 1.9939836 2.5049617 -9.2784386 0 299100 -9.2785579 -9.2785579 0.084403607 -0.16100071 0.27333694 0.1408746 -9.2785579 0 299200 -9.2785587 -9.2785587 -0.064153639 -0.028745804 -0.0048327315 -0.15888238 -9.2785587 0 299300 -9.278559 -9.278559 0.0077133114 -0.017816853 0.050068056 -0.0091112683 -9.278559 0 299400 -9.2785592 -9.2785592 0.0033313516 0.044504066 0.0042685109 -0.038778522 -9.2785592 0 299500 -9.2785592 -9.2785592 -0.0012817694 -0.0018999034 -0.0126321 0.010686696 -9.2785592 0 299600 -9.2785592 -9.2785592 -0.0013469325 0.0048601358 -0.001061203 -0.0078397303 -9.2785592 0 299700 -9.2785592 -9.2785592 -0.00061727012 0.0047469621 0.0026494464 -0.0092482188 -9.2785592 0 299800 -9.2785592 -9.2785592 -0.0002266621 -0.0002605278 -0.00066001112 0.00024055261 -9.2785592 0 299845 -9.2785592 -9.2785592 -0.00030647795 -0.00060956163 -0.00030662871 -3.2435137e-06 -9.2785592 0 Loop time of 3.78738 on 1 procs for 852 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 = -9.27818805982 -9.27855920288 -9.27855920288 Force two-norm initial, final = 0.0757357 1.92631e-06 Force max component initial, final = 0.0721933 1.61487e-06 Final line search alpha, max atom move = 1 1.61487e-06 Iterations, force evaluations = 852 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4873 | 3.4873 | 3.4873 | 0.0 | 92.08 Neigh | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.55 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 1.19 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.04 Other | | 0.2323 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 299845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299845 -9.2737085 -9.2737085 9.2228476 -4.1162295 4.5673877 27.217385 -9.2737085 0 299900 -9.2740647 -9.2740647 0.35420479 -1.58824 2.4354994 0.21535495 -9.2740647 0 300000 -9.274072 -9.274072 0.0079967943 -0.024712034 0.024200325 0.024502093 -9.274072 0 300100 -9.2740723 -9.2740723 0.046282664 0.074457908 0.022326309 0.042063775 -9.2740723 0 300200 -9.2740723 -9.2740723 0.004466241 0.0045512096 0.0047570754 0.0040904382 -9.2740723 0 300300 -9.2740723 -9.2740723 0.00088101449 0.00077450445 0.00071540184 0.0011531372 -9.2740723 0 300400 -9.2740723 -9.2740723 0.00062533812 0.00063378165 0.00063532191 0.00060691081 -9.2740723 0 300459 -9.2740723 -9.2740723 -0.00061076984 -0.001447841 -0.0012806003 0.00089613178 -9.2740723 0 Loop time of 2.76913 on 1 procs for 614 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 = -9.27370846742 -9.27407231009 -9.27407231009 Force two-norm initial, final = 0.075574 5.74156e-06 Force max component initial, final = 0.0720959 3.83697e-06 Final line search alpha, max atom move = 1 3.83697e-06 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5483 | 2.5483 | 2.5483 | 0.0 | 92.03 Neigh | 0.04305 | 0.04305 | 0.04305 | 0.0 | 1.55 Comm | 0.041032 | 0.041032 | 0.041032 | 0.0 | 1.48 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.77 Other | | 0.115 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300459 -9.2696837 -9.2696837 8.416945 -3.6050501 3.9323706 24.923514 -9.2696837 0 300500 -9.2699714 -9.2699714 -0.1936345 -0.035951148 0.30086656 -0.84581892 -9.2699714 0 300600 -9.2699865 -9.2699865 0.068384534 0.099773294 0.045105773 0.060274534 -9.2699865 0 300700 -9.2699866 -9.2699866 0.011647052 0.026863773 0.0042088844 0.0038684971 -9.2699866 0 300800 -9.2699867 -9.2699867 0.003310417 0.011648643 -0.012786763 0.011069371 -9.2699867 0 300900 -9.2699867 -9.2699867 0.0025207419 0.0020648538 0.00083513048 0.0046622415 -9.2699867 0 301000 -9.2699867 -9.2699867 -0.0037128294 -0.0051641698 -0.0035439915 -0.002430327 -9.2699867 0 301100 -9.2699867 -9.2699867 0.00026582746 0.00052464745 0.00077349006 -0.00050065514 -9.2699867 0 301200 -9.2699867 -9.2699867 0.00063635529 0.00047166999 0.00087233802 0.00056505785 -9.2699867 0 301284 -9.2699867 -9.2699867 -3.379686e-05 2.1500102e-05 3.0008533e-05 -0.00015289921 -9.2699867 0 Loop time of 3.71561 on 1 procs for 825 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 = -9.26968365147 -9.26998669159 -9.26998669159 Force two-norm initial, final = 0.0690325 4.66859e-07 Force max component initial, final = 0.066043 4.05143e-07 Final line search alpha, max atom move = 1 4.05143e-07 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4407 | 3.4407 | 3.4407 | 0.0 | 92.60 Neigh | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 0.20 Comm | 0.079536 | 0.079536 | 0.079536 | 0.0 | 2.14 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.04 Other | | 0.1861 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 301284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301284 -9.266303 -9.266303 6.8290647 -3.5753451 2.9375199 21.125019 -9.266303 0 301300 -9.2664898 -9.2664898 0.64320217 0.414341 0.85202874 0.66323678 -9.2664898 0 301400 -9.2665101 -9.2665101 0.35991887 -0.12243208 0.62603005 0.57615863 -9.2665101 0 301500 -9.2665155 -9.2665155 0.10808403 0.038638795 0.30218149 -0.016568191 -9.2665155 0 301600 -9.2665186 -9.2665186 0.13697343 0.27164977 0.4803612 -0.34109067 -9.2665186 0 301700 -9.2665225 -9.2665225 0.060862629 0.10128697 0.057396265 0.023904646 -9.2665225 0 301800 -9.2665225 -9.2665225 0.027181242 0.051876396 0.039519584 -0.0098522531 -9.2665225 0 301900 -9.2665226 -9.2665226 0.011606108 0.017362809 0.0022802718 0.015175244 -9.2665226 0 302000 -9.2665226 -9.2665226 0.0032620042 -0.0006388584 0.0013905623 0.0090343088 -9.2665226 0 302100 -9.2665226 -9.2665226 5.0734699e-05 6.838204e-05 2.1200575e-05 6.2621482e-05 -9.2665226 0 302139 -9.2665226 -9.2665226 4.1219677e-06 4.1454873e-06 1.1312245e-05 -3.0918286e-06 -9.2665226 0 Loop time of 3.78991 on 1 procs for 855 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26630303129 -9.26652256216 -9.26652256216 Force two-norm initial, final = 0.0585643 4.44668e-08 Force max component initial, final = 0.0559963 2.99929e-08 Final line search alpha, max atom move = 0.5 1.49965e-08 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5728 | 3.5728 | 3.5728 | 0.0 | 94.27 Neigh | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 0.08 Comm | 0.044794 | 0.044794 | 0.044794 | 0.0 | 1.18 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.01 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.05 Other | | 0.1668 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302139 -9.2636414 -9.2636414 5.6412589 -2.3821059 2.4442324 16.86165 -9.2636414 0 302200 -9.2637791 -9.2637791 0.064748899 0.057552245 0.13279143 0.0039030212 -9.2637791 0 302300 -9.263782 -9.263782 0.14283422 0.12634314 0.20882648 0.093333046 -9.263782 0 302400 -9.2637821 -9.2637821 -0.016583349 -0.024370838 0.048961717 -0.074340927 -9.2637821 0 302500 -9.2637821 -9.2637821 0.0011011254 -0.0030266333 0.027783818 -0.021453808 -9.2637821 0 302600 -9.2637821 -9.2637821 4.401482e-05 0.0026891876 -0.0018085573 -0.00074858589 -9.2637821 0 302700 -9.2637821 -9.2637821 -3.4768678e-06 0.00069007759 -0.00023147725 -0.00046903095 -9.2637821 0 302800 -9.2637821 -9.2637821 2.2475804e-07 -1.0615929e-05 2.6665259e-05 -1.5375056e-05 -9.2637821 0 302900 -9.2637821 -9.2637821 7.6019236e-06 9.499675e-06 1.2539522e-05 7.665743e-07 -9.2637821 0 302917 -9.2637821 -9.2637821 -2.7453634e-06 -2.2003728e-06 -3.3132506e-06 -2.7224667e-06 -9.2637821 0 Loop time of 3.4973 on 1 procs for 778 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 = -9.26364143983 -9.26378214453 -9.26378214453 Force two-norm initial, final = 0.0465911 1.38946e-08 Force max component initial, final = 0.0447083 8.78683e-09 Final line search alpha, max atom move = 1 8.78683e-09 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2834 | 3.2834 | 3.2834 | 0.0 | 93.89 Neigh | 0.0059302 | 0.0059302 | 0.0059302 | 0.0 | 0.17 Comm | 0.065684 | 0.065684 | 0.065684 | 0.0 | 1.88 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.04 Other | | 0.1403 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 302917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302917 -9.2617447 -9.2617447 4.6647883 -1.1544624 2.1228452 13.025982 -9.2617447 0 303000 -9.2618234 -9.2618234 -0.032585798 -0.039876409 -0.026707159 -0.031173826 -9.2618234 0 303100 -9.2618238 -9.2618238 0.071445576 0.037732262 0.057847755 0.11875671 -9.2618238 0 303200 -9.2618238 -9.2618238 -0.025860651 -0.021903529 -0.022547206 -0.033131219 -9.2618238 0 303300 -9.2618238 -9.2618238 0.027248594 0.015217645 0.02332457 0.043203568 -9.2618238 0 303400 -9.2618238 -9.2618238 -0.00048308864 0.00302619 0.00015782421 -0.0046332801 -9.2618238 0 303500 -9.2618238 -9.2618238 -0.0068916705 -0.010215422 -0.0128268 0.0023672106 -9.2618238 0 303600 -9.2618238 -9.2618238 0.0054128299 0.0081864061 0.00093362908 0.0071184546 -9.2618238 0 303700 -9.2618239 -9.2618239 -0.00081111557 -0.00037706448 -8.0749595e-05 -0.0019755326 -9.2618239 0 303800 -9.2618239 -9.2618239 0.001035716 0.0032734493 0.0018712386 -0.0020375399 -9.2618239 0 303900 -9.2618239 -9.2618239 0.00035881255 0.00031970976 0.00040381972 0.00035290817 -9.2618239 0 303974 -9.2618239 -9.2618239 -6.0544063e-08 2.5417767e-07 -3.0553386e-07 -1.30276e-07 -9.2618239 0 Loop time of 4.69552 on 1 procs for 1057 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2617446729 -9.26182385126 -9.26182385126 Force two-norm initial, final = 0.0358113 5.28329e-08 Force max component initial, final = 0.0345466 1.47587e-08 Final line search alpha, max atom move = 0.5 7.37935e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4103 | 4.4103 | 4.4103 | 0.0 | 93.93 Neigh | 0.0036907 | 0.0036907 | 0.0036907 | 0.0 | 0.08 Comm | 0.086209 | 0.086209 | 0.086209 | 0.0 | 1.84 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.04 Other | | 0.193 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303974 -9.260599 -9.260599 1.8171035 -1.4607291 0.482214 6.4298256 -9.260599 0 304000 -9.260621 -9.260621 0.13741447 -0.096431074 0.97845424 -0.46977977 -9.260621 0 304100 -9.2606228 -9.2606228 -0.003257066 -0.018746933 -0.0052021119 0.014177847 -9.2606228 0 304200 -9.2606228 -9.2606228 -0.0023143757 0.0005955233 0.00053723683 -0.0080758873 -9.2606228 0 304300 -9.2606228 -9.2606228 -0.00025499749 -0.00027754952 -0.00027446206 -0.00021298088 -9.2606228 0 304337 -9.2606228 -9.2606228 -3.9548297e-05 -5.2149471e-05 -2.9183937e-05 -3.7311483e-05 -9.2606228 0 Loop time of 1.64904 on 1 procs for 363 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 = -9.26059899038 -9.26062277845 -9.26062277845 Force two-norm initial, final = 0.0179778 2.92306e-07 Force max component initial, final = 0.0170561 1.38348e-07 Final line search alpha, max atom move = 0.5 6.91742e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 92.73 Neigh | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.13 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 1.57 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.09105 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304337 -9.2601865 -9.2601865 0.86981244 -0.35007408 0.35541763 2.6040938 -9.2601865 0 304400 -9.2601899 -9.2601899 -0.014407473 -0.00076092387 -0.027252413 -0.015209083 -9.2601899 0 304500 -9.26019 -9.26019 0.0023583536 -0.0040461154 -0.0052387477 0.016359924 -9.26019 0 304600 -9.26019 -9.26019 -3.8545703e-06 -0.00028803955 0.00021585144 6.0624402e-05 -9.26019 0 304683 -9.26019 -9.26019 -1.2239511e-05 -2.0369503e-05 -2.7800401e-05 1.1451371e-05 -9.26019 0 Loop time of 1.57185 on 1 procs for 346 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 = -9.26018649354 -9.26018997495 -9.26018997495 Force two-norm initial, final = 0.00718165 1.09744e-07 Force max component initial, final = 0.00690833 7.37535e-08 Final line search alpha, max atom move = 1 7.37535e-08 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 90.77 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Comm | 0.041015 | 0.041015 | 0.041015 | 0.0 | 2.61 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.04 Other | | 0.1024 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304683 -9.2605158 -9.2605158 -0.043949817 0.4149692 0.5828866 -1.1297053 -9.2605158 0 304700 -9.2605169 -9.2605169 0.21571825 0.079908655 0.38713565 0.18011043 -9.2605169 0 304800 -9.2605171 -9.2605171 -0.018217516 -0.018756306 0.011764844 -0.047661087 -9.2605171 0 304900 -9.2605171 -9.2605171 0.001722276 0.0034748858 0.00057408184 0.0011178604 -9.2605171 0 305000 -9.2605171 -9.2605171 -0.0010094945 -9.2507218e-05 -0.0029693692 3.3392915e-05 -9.2605171 0 305100 -9.2605171 -9.2605171 -0.00033346082 0.00019116506 0.00067806149 -0.001869609 -9.2605171 0 305108 -9.2605171 -9.2605171 6.4496228e-05 9.9904211e-05 0.00026540081 -0.00017181633 -9.2605171 0 Loop time of 1.97717 on 1 procs for 425 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 = -9.260515752 -9.26051707626 -9.26051707626 Force two-norm initial, final = 0.00368775 1.2973e-06 Force max component initial, final = 0.00299708 7.04088e-07 Final line search alpha, max atom move = 1 7.04088e-07 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.84 | 1.84 | 1.84 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031222 | 0.031222 | 0.031222 | 0.0 | 1.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.1049 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305108 -9.2615685 -9.2615685 -2.1466018 0.94150776 -0.88185883 -6.4994544 -9.2615685 0 305200 -9.261591 -9.261591 0.002034044 0.0051386937 -0.0039895951 0.0049530334 -9.261591 0 305300 -9.261591 -9.261591 -0.0039455075 -0.01537363 -0.0042216082 0.0077587156 -9.261591 0 305400 -9.261591 -9.261591 -0.00084171597 6.8888526e-05 -0.0010806427 -0.0015133937 -9.261591 0 305411 -9.261591 -9.261591 5.5612851e-05 2.7359578e-05 6.781498e-05 7.1663996e-05 -9.261591 0 Loop time of 1.35048 on 1 procs for 303 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2615684554 -9.26159103475 -9.26159103475 Force two-norm initial, final = 0.0179482 4.16531e-07 Force max component initial, final = 0.0172428 1.90122e-07 Final line search alpha, max atom move = 1 1.90122e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 95.51 Neigh | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.16 Comm | 0.027268 | 0.027268 | 0.027268 | 0.0 | 2.02 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.03056 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305411 -9.2633442 -9.2633442 -3.569891 1.541331 -1.4720053 -10.778999 -9.2633442 0 305500 -9.2634072 -9.2634072 0.020391964 -0.011103995 0.063375853 0.0089040342 -9.2634072 0 305600 -9.2634076 -9.2634076 -0.01372788 0.0077688971 -0.065784282 0.016831743 -9.2634076 0 305700 -9.2634076 -9.2634076 -0.0075826617 -0.0059115541 -0.011864056 -0.0049723751 -9.2634076 0 305800 -9.2634076 -9.2634076 -0.00056528242 -0.00032938292 -0.00036125597 -0.0010052084 -9.2634076 0 305894 -9.2634076 -9.2634076 -0.00017277018 -0.00024015491 -0.00043847095 0.00016031533 -9.2634076 0 Loop time of 2.14122 on 1 procs for 483 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2633441752 -9.26340756149 -9.26340756149 Force two-norm initial, final = 0.0297631 1.42254e-06 Force max component initial, final = 0.0285934 1.16296e-06 Final line search alpha, max atom move = 1 1.16296e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0254 | 2.0254 | 2.0254 | 0.0 | 94.59 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 0.82 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 0.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.04 Other | | 0.07842 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305894 -9.2658413 -9.2658413 -5.2325148 2.0247649 -2.8023476 -14.919962 -9.2658413 0 305900 -9.2659236 -9.2659236 -2.4956491 -2.4661036 -1.6576326 -3.3632112 -9.2659236 0 306000 -9.265964 -9.265964 0.07521548 0.21011154 -0.12685999 0.14239488 -9.265964 0 306100 -9.2659646 -9.2659646 -0.11117647 -0.13073882 -0.14995749 -0.052833096 -9.2659646 0 306200 -9.265965 -9.265965 -0.050259172 0.079241265 -0.10673898 -0.1232798 -9.265965 0 306300 -9.2659653 -9.2659653 0.037360144 -0.013889414 0.033327405 0.092642441 -9.2659653 0 306400 -9.2659653 -9.2659653 0.0081312573 0.0092705255 0.019243908 -0.0041206617 -9.2659653 0 306500 -9.2659653 -9.2659653 -0.00052925252 -0.00026093506 -0.00016486105 -0.0011619615 -9.2659653 0 306600 -9.2659653 -9.2659653 2.698397e-08 1.2033331e-07 -2.6633801e-08 -1.2747603e-08 -9.2659653 0 306611 -9.2659653 -9.2659653 -1.3381185e-05 -2.9084439e-05 2.1655104e-05 -3.271422e-05 -9.2659653 0 Loop time of 3.16463 on 1 procs for 717 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 = -9.26584129669 -9.26596534881 -9.26596534881 Force two-norm initial, final = 0.041475 1.29604e-07 Force max component initial, final = 0.0395716 8.67669e-08 Final line search alpha, max atom move = 1 8.67669e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9699 | 2.9699 | 2.9699 | 0.0 | 93.85 Neigh | 0.01002 | 0.01002 | 0.01002 | 0.0 | 0.32 Comm | 0.055701 | 0.055701 | 0.055701 | 0.0 | 1.76 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.05 Other | | 0.1274 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306611 -9.2690768 -9.2690768 -5.559531 3.5596155 -2.6628731 -17.575335 -9.2690768 0 306700 -9.2692598 -9.2692598 -0.15676079 0.11030844 -0.24106074 -0.33953006 -9.2692598 0 306800 -9.2692606 -9.2692606 0.066203943 0.11621648 0.081655575 0.00073977077 -9.2692606 0 306900 -9.2692609 -9.2692609 0.021669849 0.018557713 0.10784015 -0.061388311 -9.2692609 0 307000 -9.2692611 -9.2692611 -0.062171541 -0.045154183 -0.097831774 -0.043528666 -9.2692611 0 307100 -9.2692611 -9.2692611 0.002974533 0.0027298105 0.0039217472 0.0022720413 -9.2692611 0 307200 -9.2692611 -9.2692611 -0.0027873672 -0.0022547564 -0.0026922376 -0.0034151077 -9.2692611 0 307300 -9.2692611 -9.2692611 0.00074554039 0.00089907601 -0.00016690214 0.0015044473 -9.2692611 0 307400 -9.2692611 -9.2692611 -0.00034763814 -0.00042636567 -0.0004398999 -0.00017664886 -9.2692611 0 307500 -9.2692611 -9.2692611 -0.00029807253 5.6254952e-05 -0.00051442907 -0.00043604348 -9.2692611 0 307582 -9.2692611 -9.2692611 1.5006398e-06 -3.7706153e-05 5.1248757e-05 -9.0406845e-06 -9.2692611 0 Loop time of 4.49971 on 1 procs for 971 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 = -9.26907682907 -9.26926109992 -9.26926109992 Force two-norm initial, final = 0.0491596 1.87097e-07 Force max component initial, final = 0.0466033 1.35863e-07 Final line search alpha, max atom move = 1 1.35863e-07 Iterations, force evaluations = 971 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2126 | 4.2126 | 4.2126 | 0.0 | 93.62 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.09 Comm | 0.053611 | 0.053611 | 0.053611 | 0.0 | 1.19 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.05 Other | | 0.227 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 307582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307582 -9.2729425 -9.2729425 -7.2122556 3.0486168 -3.2777527 -21.407631 -9.2729425 0 307600 -9.2731718 -9.2731718 -0.28594906 0.44319759 -0.42111614 -0.87992862 -9.2731718 0 307700 -9.2732084 -9.2732084 0.4542399 0.6262299 0.33652235 0.39996746 -9.2732084 0 307800 -9.2732089 -9.2732089 0.029965013 0.023748396 0.10957017 -0.043423527 -9.2732089 0 307900 -9.2732089 -9.2732089 -0.019605257 0.0142173 -0.011823469 -0.061209602 -9.2732089 0 308000 -9.2732089 -9.2732089 0.00019712272 0.00048571514 -0.00080515921 0.00091081222 -9.2732089 0 308100 -9.2732089 -9.2732089 -0.0024254834 -0.0017106835 -0.0019296532 -0.0036361134 -9.2732089 0 308200 -9.2732089 -9.2732089 3.6431171e-05 0.00012600882 6.202747e-05 -7.8742774e-05 -9.2732089 0 308288 -9.2732089 -9.2732089 7.9600137e-09 -2.0975448e-07 2.9376408e-07 -6.0129553e-08 -9.2732089 0 Loop time of 3.27761 on 1 procs for 706 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27294252394 -9.27320891693 -9.27320891693 Force two-norm initial, final = 0.0592399 4.30619e-08 Force max component initial, final = 0.0567504 7.50464e-09 Final line search alpha, max atom move = 0.5 3.75232e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.062 | 3.062 | 3.062 | 0.0 | 93.42 Neigh | 0.0081377 | 0.0081377 | 0.0081377 | 0.0 | 0.25 Comm | 0.05579 | 0.05579 | 0.05579 | 0.0 | 1.70 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.04 Other | | 0.1501 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 308288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308288 -9.2772917 -9.2772917 -8.5203404 2.4513975 -3.7916739 -24.220745 -9.2772917 0 308300 -9.2775634 -9.2775634 0.70679528 1.2778171 -0.089445621 0.93201438 -9.2775634 0 308400 -9.2776217 -9.2776217 0.29373135 -0.31440548 0.39988657 0.79571298 -9.2776217 0 308500 -9.2776259 -9.2776259 -0.11747488 0.13839494 -0.33589969 -0.15491989 -9.2776259 0 308600 -9.2776266 -9.2776266 -0.037787013 0.17657097 -0.17219613 -0.11773588 -9.2776266 0 308700 -9.277627 -9.277627 -0.016323326 0.099419365 -0.060416639 -0.087972703 -9.277627 0 308800 -9.277627 -9.277627 -0.00018606815 -0.00097456868 0.00022980623 0.00018655801 -9.277627 0 308875 -9.277627 -9.277627 3.4797652e-05 -0.00020512353 0.00023775388 7.1762604e-05 -9.277627 0 Loop time of 2.65741 on 1 procs for 587 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 = -9.2772917495 -9.27762698563 -9.27762698563 Force two-norm initial, final = 0.0666738 9.00018e-07 Force max component initial, final = 0.0641869 6.29866e-07 Final line search alpha, max atom move = 1 6.29866e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4418 | 2.4418 | 2.4418 | 0.0 | 91.89 Neigh | 0.0091136 | 0.0091136 | 0.0091136 | 0.0 | 0.34 Comm | 0.057185 | 0.057185 | 0.057185 | 0.0 | 2.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.04 Other | | 0.1479 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 308875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308875 -9.2818176 -9.2818176 -8.0062232 3.7664253 -4.1819416 -23.603153 -9.2818176 0 308900 -9.2821257 -9.2821257 -0.73688825 -1.5536469 1.0289758 -1.6859936 -9.2821257 0 309000 -9.2821639 -9.2821639 0.021657871 -0.24381907 -0.0056866998 0.31447939 -9.2821639 0 309100 -9.2821645 -9.2821645 -0.086437757 -0.13456607 0.0014968577 -0.12624406 -9.2821645 0 309200 -9.2821649 -9.2821649 -0.10328951 -0.22648102 -0.050933598 -0.032453907 -9.2821649 0 309300 -9.2821654 -9.2821654 0.070030813 0.077262929 0.083377649 0.049451862 -9.2821654 0 309400 -9.2821654 -9.2821654 -0.023755204 -0.023952942 -0.030299634 -0.017013035 -9.2821654 0 309500 -9.2821654 -9.2821654 0.0078675019 0.0074136363 0.012243903 0.0039449665 -9.2821654 0 309600 -9.2821655 -9.2821655 -2.1543675e-05 -0.00085760712 -0.00048721165 0.0012801877 -9.2821655 0 309700 -9.2821655 -9.2821655 -3.3211452e-06 -7.8164198e-06 -6.9925249e-06 4.8455093e-06 -9.2821655 0 309800 -9.2821655 -9.2821655 1.5627305e-08 6.4327627e-08 4.0133761e-07 -4.1878332e-07 -9.2821655 0 309900 -9.2821655 -9.2821655 -4.1846657e-10 -1.2389819e-09 -4.8133345e-11 3.1715589e-11 -9.2821655 0 309910 -9.2821655 -9.2821655 -1.0135309e-10 -2.101698e-10 -6.4880949e-11 -2.9008514e-11 -9.2821655 0 Loop time of 4.62813 on 1 procs for 1035 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 = -9.28181755381 -9.28216545025 -9.28216545025 Force two-norm initial, final = 0.0657137 7.93687e-13 Force max component initial, final = 0.0625269 5.56473e-13 Final line search alpha, max atom move = 1 5.56473e-13 Iterations, force evaluations = 1035 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2686 | 4.2686 | 4.2686 | 0.0 | 92.23 Neigh | 0.035482 | 0.035482 | 0.035482 | 0.0 | 0.77 Comm | 0.087611 | 0.087611 | 0.087611 | 0.0 | 1.89 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Modify | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.04 Other | | 0.234 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 309910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309910 -9.2860007 -9.2860007 -7.2149936 3.9359868 -4.3667673 -21.2142 -9.2860007 0 310000 -9.286272 -9.286272 -0.14942353 0.23409545 -0.44527781 -0.23708824 -9.286272 0 310100 -9.2862729 -9.2862729 0.040432001 0.084144824 0.023121365 0.014029813 -9.2862729 0 310200 -9.2862731 -9.2862731 0.0018841193 -0.01926204 0.012268913 0.012645485 -9.2862731 0 310300 -9.2862732 -9.2862732 0.040863887 0.033091567 0.040420867 0.049079226 -9.2862732 0 310400 -9.2862733 -9.2862733 0.022818877 0.030210058 0.037259406 0.00098716665 -9.2862733 0 310500 -9.2862733 -9.2862733 0.0028432525 0.013063419 0.013179197 -0.017712858 -9.2862733 0 310600 -9.2862733 -9.2862733 -0.0030557917 0.0012301952 -0.00054912755 -0.0098484427 -9.2862733 0 310700 -9.2862733 -9.2862733 9.1253083e-05 0.00011748449 0.00010603155 5.0243216e-05 -9.2862733 0 310714 -9.2862733 -9.2862733 -7.166322e-06 -2.6089281e-05 -1.2035803e-05 1.6626118e-05 -9.2862733 0 Loop time of 3.58063 on 1 procs for 804 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 = -9.28600073143 -9.28627326301 -9.28627326301 Force two-norm initial, final = 0.0595997 1.34501e-07 Force max component initial, final = 0.056177 6.90543e-08 Final line search alpha, max atom move = 0.5 3.45272e-08 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.327 | 3.327 | 3.327 | 0.0 | 92.92 Neigh | 0.0060349 | 0.0060349 | 0.0060349 | 0.0 | 0.17 Comm | 0.099623 | 0.099623 | 0.099623 | 0.0 | 2.78 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.04 Other | | 0.1462 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 310714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310714 -9.2890074 -9.2890074 -5.0863584 3.9811647 -4.171184 -15.069056 -9.2890074 0 310800 -9.2891416 -9.2891416 0.32816807 0.31425874 0.21301092 0.45723454 -9.2891416 0 310900 -9.2891448 -9.2891448 -0.12514979 -0.054873536 0.11578603 -0.43636186 -9.2891448 0 311000 -9.289145 -9.289145 -0.069073871 -0.029138898 -0.11519436 -0.06288835 -9.289145 0 311100 -9.2891451 -9.2891451 0.0025441244 0.0044256101 -0.0078881395 0.011094902 -9.2891451 0 311200 -9.2891451 -9.2891451 -0.00035575414 -0.0026709879 0.0001035665 0.001500159 -9.2891451 0 311300 -9.2891451 -9.2891451 -0.00062343027 -0.0010083009 -0.0010189662 0.00015697626 -9.2891451 0 311316 -9.2891451 -9.2891451 -3.7477217e-05 -0.00014459012 -0.00020615229 0.00023831076 -9.2891451 0 Loop time of 2.59807 on 1 procs for 602 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 = -9.28900743967 -9.28914511958 -9.28914511958 Force two-norm initial, final = 0.0436313 1.24763e-06 Force max component initial, final = 0.0398921 6.30914e-07 Final line search alpha, max atom move = 1 6.30914e-07 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4291 | 2.4291 | 2.4291 | 0.0 | 93.50 Neigh | 0.0057676 | 0.0057676 | 0.0057676 | 0.0 | 0.22 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 2.10 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.05 Other | | 0.1071 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 311316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311316 -9.2899875 -9.2899875 -1.5136975 3.948487 -3.6910301 -4.7985495 -9.2899875 0 311400 -9.2900017 -9.2900017 0.22642191 0.18643092 0.27326378 0.21957104 -9.2900017 0 311500 -9.2900021 -9.2900021 -0.0099401045 -0.023233387 -0.032532021 0.025945094 -9.2900021 0 311600 -9.2900022 -9.2900022 0.015908468 0.00693619 -0.0046742354 0.04546345 -9.2900022 0 311700 -9.2900023 -9.2900023 0.023653142 0.015736583 0.0177863 0.037436541 -9.2900023 0 311800 -9.2900023 -9.2900023 -0.00047562423 -0.00021053309 -0.00022540373 -0.00099093586 -9.2900023 0 311900 -9.2900023 -9.2900023 3.6897937e-06 1.3832163e-06 -2.1144412e-07 9.8976091e-06 -9.2900023 0 312000 -9.2900023 -9.2900023 -2.3004985e-08 -1.0480438e-09 1.0898665e-08 -7.8865574e-08 -9.2900023 0 312059 -9.2900023 -9.2900023 -1.800278e-09 -3.5544897e-09 -1.6759923e-09 -1.7035192e-10 -9.2900023 0 Loop time of 3.27692 on 1 procs for 743 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28998754569 -9.29000228777 -9.29000228777 Force two-norm initial, final = 0.0193429 1.49052e-11 Force max component initial, final = 0.0127005 9.4061e-12 Final line search alpha, max atom move = 1 9.4061e-12 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0798 | 3.0798 | 3.0798 | 0.0 | 93.98 Neigh | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Comm | 0.071881 | 0.071881 | 0.071881 | 0.0 | 2.19 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.1226 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312059 -9.2884281 -9.2884281 2.1244669 2.216448 -3.352978 7.5099307 -9.2884281 0 312100 -9.2884604 -9.2884604 -0.22697444 -0.031806206 -0.55824512 -0.090871983 -9.2884604 0 312200 -9.2884625 -9.2884625 -0.077925492 0.10843032 0.040320565 -0.38252736 -9.2884625 0 312300 -9.2884632 -9.2884632 0.037538177 -0.076689581 -0.033625138 0.22292925 -9.2884632 0 312400 -9.2884634 -9.2884634 -0.0058033331 0.003609101 0.062319306 -0.083338406 -9.2884634 0 312500 -9.2884634 -9.2884634 -0.0049694917 -0.015827623 -0.011382822 0.01230197 -9.2884634 0 312600 -9.2884634 -9.2884634 -0.0032155991 0.0035902979 -0.0049421087 -0.0082949865 -9.2884634 0 312648 -9.2884634 -9.2884634 -9.8104215e-05 -0.00030893739 0.00037229955 -0.00035767481 -9.2884634 0 Loop time of 2.6871 on 1 procs for 589 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28842809645 -9.28846343609 -9.28846343609 Force two-norm initial, final = 0.0230647 1.68279e-06 Force max component initial, final = 0.0198757 9.85477e-07 Final line search alpha, max atom move = 1 9.85477e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5526 | 2.5526 | 2.5526 | 0.0 | 95.00 Neigh | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.09 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 1.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.05 Other | | 0.09146 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 312648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312648 -9.28442 -9.28442 7.6754393 2.1148182 -1.0961347 22.007635 -9.28442 0 312700 -9.2846631 -9.2846631 0.62315575 -0.52512401 0.66520842 1.7293828 -9.2846631 0 312800 -9.2846733 -9.2846733 -0.11231096 -0.11719017 -0.17894073 -0.040801992 -9.2846733 0 312900 -9.2846734 -9.2846734 -0.003409154 -0.0029642481 -0.0062721003 -0.00099111359 -9.2846734 0 313000 -9.2846734 -9.2846734 -0.0014640794 0.0013809662 -0.0066394757 0.00086627147 -9.2846734 0 313100 -9.2846734 -9.2846734 0.0043755231 -0.0012542507 0.0038902575 0.010490562 -9.2846734 0 313200 -9.2846734 -9.2846734 -2.0439951e-05 -3.5683216e-05 0.00013704505 -0.00016268169 -9.2846734 0 313300 -9.2846734 -9.2846734 -4.4193473e-05 -5.3987582e-05 -0.00012111036 4.2517524e-05 -9.2846734 0 313317 -9.2846734 -9.2846734 0.00017105316 0.0002935853 0.0004496602 -0.00023008602 -9.2846734 0 Loop time of 3.1393 on 1 procs for 669 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28442003812 -9.28467338549 -9.28467338549 Force two-norm initial, final = 0.0600337 1.54924e-06 Force max component initial, final = 0.0582499 1.19051e-06 Final line search alpha, max atom move = 1 1.19051e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9932 | 2.9932 | 2.9932 | 0.0 | 95.34 Neigh | 0.005779 | 0.005779 | 0.005779 | 0.0 | 0.18 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 1.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.05 Other | | 0.09874 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 313317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313317 -9.2787976 -9.2787976 11.428347 1.6447922 0.14027579 32.499973 -9.2787976 0 313400 -9.2793244 -9.2793244 -1.102865 -1.1851254 -1.174944 -0.94852571 -9.2793244 0 313500 -9.2793283 -9.2793283 0.01923251 -0.0264593 -0.10634206 0.19049889 -9.2793283 0 313600 -9.2793307 -9.2793307 0.14602208 0.28997253 0.14387197 0.0042217297 -9.2793307 0 313700 -9.2793317 -9.2793317 -0.0078131496 -0.0034056504 -0.0059087309 -0.014125068 -9.2793317 0 313799 -9.2793317 -9.2793317 -0.00032996215 -0.00034142851 -0.00025615185 -0.00039230611 -9.2793317 0 Loop time of 2.23069 on 1 procs for 482 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27879760203 -9.27933174984 -9.27933174984 Force two-norm initial, final = 0.0882555 1.62031e-06 Force max component initial, final = 0.0860449 1.03859e-06 Final line search alpha, max atom move = 1 1.03859e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 91.99 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 1.35 Comm | 0.066891 | 0.066891 | 0.066891 | 0.0 | 3.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.08064 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 22 Dangerous builds = 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 : 313799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313799 -9.2726266 -9.2726266 12.793102 -0.349371 0.83883265 37.889845 -9.2726266 0 313800 -9.2726601 -9.2726601 -7.5435259 -9.5830112 -8.9151069 -4.1324595 -9.2726601 0 313900 -9.2733096 -9.2733096 -0.37175006 -0.16633694 -0.4887935 -0.46011974 -9.2733096 0 314000 -9.2733125 -9.2733125 -0.00086426138 0.00084694683 0.00502735 -0.008467081 -9.2733125 0 314100 -9.2733126 -9.2733126 0.00044543699 -0.00048045706 0.00027761018 0.0015391578 -9.2733126 0 314147 -9.2733126 -9.2733126 9.0103122e-05 0.00013521678 0.00018284983 -4.7757245e-05 -9.2733126 0 Loop time of 1.63797 on 1 procs for 348 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27262662307 -9.27331255479 -9.27331255479 Force two-norm initial, final = 0.102777 8.2971e-07 Force max component initial, final = 0.100358 4.84518e-07 Final line search alpha, max atom move = 1 4.84518e-07 Iterations, force evaluations = 348 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5389 | 1.5389 | 1.5389 | 0.0 | 93.95 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 0.83 Comm | 0.015176 | 0.015176 | 0.015176 | 0.0 | 0.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.04 Other | | 0.06946 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 314147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314147 -9.266532 -9.266532 13.052623 -1.2848828 1.2473671 39.195384 -9.266532 0 314200 -9.2672116 -9.2672116 -1.9612487 -2.3174351 -1.5435032 -2.0228078 -9.2672116 0 314300 -9.267251 -9.267251 0.24694469 0.58629796 0.3302552 -0.1757191 -9.267251 0 314400 -9.2672516 -9.2672516 -0.0048696753 -0.0094964304 0.014175947 -0.019288542 -9.2672516 0 314500 -9.2672517 -9.2672517 -0.010315392 -0.23183739 0.16734817 0.033543044 -9.2672517 0 314600 -9.2672517 -9.2672517 -0.00069223968 0.0055720194 0.0020512944 -0.0097000329 -9.2672517 0 314700 -9.2672517 -9.2672517 -0.0004451508 -0.0021804629 -0.0036492964 0.0044943069 -9.2672517 0 314800 -9.2672517 -9.2672517 -8.1892531e-05 -0.00026976832 6.3523811e-06 1.7738347e-05 -9.2672517 0 314900 -9.2672517 -9.2672517 1.3919681e-05 -1.8854421e-05 1.5714192e-06 5.9042043e-05 -9.2672517 0 315000 -9.2672517 -9.2672517 -3.2474989e-06 -7.7855453e-06 -6.1569874e-06 4.2000359e-06 -9.2672517 0 315100 -9.2672517 -9.2672517 -9.7478831e-06 -9.448909e-06 -4.3884127e-06 -1.5406328e-05 -9.2672517 0 315200 -9.2672517 -9.2672517 1.6295923e-06 8.7723145e-07 1.2118472e-06 2.7996982e-06 -9.2672517 0 315208 -9.2672517 -9.2672517 5.3287543e-09 -8.0726047e-08 4.4737193e-08 5.1975117e-08 -9.2672517 0 Loop time of 4.91033 on 1 procs for 1061 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26653204832 -9.26725173916 -9.26725173916 Force two-norm initial, final = 0.106376 7.47957e-09 Force max component initial, final = 0.103866 1.58353e-09 Final line search alpha, max atom move = 0.5 7.91764e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4704 | 4.4704 | 4.4704 | 0.0 | 91.04 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.85 Comm | 0.15566 | 0.15566 | 0.15566 | 0.0 | 3.17 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.01 Modify | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.04 Other | | 0.24 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 315208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315208 -9.2609764 -9.2609764 12.582183 -1.6286693 1.8474325 37.527786 -9.2609764 0 315300 -9.2616064 -9.2616064 -0.19400634 -0.8005101 -1.3710656 1.5895567 -9.2616064 0 315400 -9.2616194 -9.2616194 -0.13638843 0.067136469 -0.23137984 -0.2449219 -9.2616194 0 315500 -9.2616214 -9.2616214 -0.32176757 -0.27087724 -0.30956439 -0.38486106 -9.2616214 0 315600 -9.2616246 -9.2616246 -0.17663788 -0.10690542 -0.088523426 -0.33448481 -9.2616246 0 315700 -9.2616251 -9.2616251 0.10630021 -0.0076270399 0.061858646 0.26466902 -9.2616251 0 315800 -9.2616253 -9.2616253 -0.019678618 -0.0025123501 -0.0069925901 -0.049530915 -9.2616253 0 315900 -9.2616253 -9.2616253 0.021052061 0.011919363 -0.0059786854 0.057215506 -9.2616253 0 316000 -9.2616253 -9.2616253 0.0073872802 -0.0055343806 0.016965436 0.010730785 -9.2616253 0 316100 -9.2616253 -9.2616253 0.00032501334 0.00021072363 0.00020906688 0.00055524951 -9.2616253 0 316200 -9.2616253 -9.2616253 0.00020671188 -0.00018015749 0.00036075806 0.00043953507 -9.2616253 0 316280 -9.2616253 -9.2616253 4.7196716e-07 2.2125405e-06 3.9617545e-07 -1.1928145e-06 -9.2616253 0 Loop time of 4.94402 on 1 procs for 1072 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 = -9.26097642676 -9.26162529803 -9.26162529803 Force two-norm initial, final = 0.101945 2.47491e-08 Force max component initial, final = 0.0994977 5.86961e-09 Final line search alpha, max atom move = 0.5 2.9348e-09 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5745 | 4.5745 | 4.5745 | 0.0 | 92.53 Neigh | 0.035216 | 0.035216 | 0.035216 | 0.0 | 0.71 Comm | 0.086617 | 0.086617 | 0.086617 | 0.0 | 1.75 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.05 Other | | 0.2449 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316280 -9.2561013 -9.2561013 11.266627 -2.3840101 1.599106 34.584784 -9.2561013 0 316300 -9.2565793 -9.2565793 -1.2839159 -3.3150131 0.081881731 -0.61861632 -9.2565793 0 316400 -9.2566379 -9.2566379 -0.249792 0.0024351557 -0.055033579 -0.69677758 -9.2566379 0 316500 -9.2566381 -9.2566381 -0.071121527 -0.10601477 -0.12268488 0.015335075 -9.2566381 0 316600 -9.2566382 -9.2566382 0.0010035191 -0.00095960269 0.00062034584 0.003349814 -9.2566382 0 316700 -9.2566382 -9.2566382 0.00022318639 0.00015337501 7.6224022e-05 0.00043996014 -9.2566382 0 316707 -9.2566382 -9.2566382 -0.00027311751 -0.00050571564 0.00011891174 -0.00043254863 -9.2566382 0 Loop time of 1.98912 on 1 procs for 427 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25610125673 -9.25663817642 -9.25663817642 Force two-norm initial, final = 0.0939833 1.84771e-06 Force max component initial, final = 0.0917409 1.34221e-06 Final line search alpha, max atom move = 1 1.34221e-06 Iterations, force evaluations = 427 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 93.69 Neigh | 0.024375 | 0.024375 | 0.024375 | 0.0 | 1.23 Comm | 0.035406 | 0.035406 | 0.035406 | 0.0 | 1.78 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.06456 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 316707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316707 -9.2519992 -9.2519992 9.3571042 -2.2486686 1.1184582 29.201523 -9.2519992 0 316800 -9.2523923 -9.2523923 -0.44552434 -0.9285164 -0.58061553 0.17255892 -9.2523923 0 316900 -9.2523937 -9.2523937 -0.014181536 -0.027208769 -0.081908335 0.066572494 -9.2523937 0 317000 -9.2523938 -9.2523938 -0.027471225 -0.014363676 -0.021868701 -0.046181297 -9.2523938 0 317100 -9.2523938 -9.2523938 -6.8213211e-05 -0.00032721528 0.00076583485 -0.00064325921 -9.2523938 0 317200 -9.2523938 -9.2523938 -7.4307432e-05 -0.00025027211 0.00021988217 -0.00019253237 -9.2523938 0 317300 -9.2523938 -9.2523938 -2.1635044e-06 -6.4437135e-06 5.8777137e-06 -5.9245135e-06 -9.2523938 0 317400 -9.2523938 -9.2523938 -3.5710822e-08 -7.8766791e-08 1.3555397e-07 -1.6391964e-07 -9.2523938 0 317413 -9.2523938 -9.2523938 -4.046351e-10 1.586123e-09 -1.7402665e-09 -1.0597618e-09 -9.2523938 0 Loop time of 3.09038 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25199915988 -9.25239381404 -9.25239381404 Force two-norm initial, final = 0.0794363 6.50297e-11 Force max component initial, final = 0.0774971 1.18746e-11 Final line search alpha, max atom move = 0.5 5.93729e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8248 | 2.8248 | 2.8248 | 0.0 | 91.41 Neigh | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.67 Comm | 0.05911 | 0.05911 | 0.05911 | 0.0 | 1.91 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.04 Other | | 0.1839 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 317413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317413 -9.2486051 -9.2486051 7.7278573 -2.0705177 0.94381773 24.310272 -9.2486051 0 317500 -9.2488804 -9.2488804 -0.072462391 -0.10304447 -0.074034255 -0.040308451 -9.2488804 0 317600 -9.2488807 -9.2488807 0.0055466379 0.020749935 0.010151791 -0.014261812 -9.2488807 0 317700 -9.2488808 -9.2488808 0.011451304 0.018010929 0.031280837 -0.014937854 -9.2488808 0 317800 -9.2488808 -9.2488808 0.0048769707 0.0072420969 0.0038725487 0.0035162665 -9.2488808 0 317900 -9.2488808 -9.2488808 0.0032176375 -0.0035808429 0.0022879547 0.010945801 -9.2488808 0 318000 -9.2488808 -9.2488808 -0.00060436475 -0.00088719634 -0.0024448261 0.0015189282 -9.2488808 0 318100 -9.2488808 -9.2488808 -0.0026980891 -0.0026429855 -0.0031546931 -0.0022965887 -9.2488808 0 318140 -9.2488808 -9.2488808 -0.00024338903 0.00026707647 -0.00013864192 -0.00085860163 -9.2488808 0 Loop time of 3.60139 on 1 procs for 727 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24860506537 -9.24888079872 -9.24888079872 Force two-norm initial, final = 0.0661714 2.5341e-06 Force max component initial, final = 0.0645424 2.27953e-06 Final line search alpha, max atom move = 1 2.27953e-06 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.366 | 3.366 | 3.366 | 0.0 | 93.46 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.54 Comm | 0.057535 | 0.057535 | 0.057535 | 0.0 | 1.60 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.04 Other | | 0.1566 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 318140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318140 -9.2459349 -9.2459349 5.4649004 -2.2742043 0.3148187 18.354087 -9.2459349 0 318200 -9.2460972 -9.2460972 -0.023155188 -0.57852728 0.43072378 0.078337933 -9.2460972 0 318300 -9.2461012 -9.2461012 0.027547047 0.018331514 0.015968151 0.048341476 -9.2461012 0 318400 -9.2461014 -9.2461014 -0.0050437269 -0.0040141338 0.0024552341 -0.013572281 -9.2461014 0 318500 -9.2461015 -9.2461015 -0.024860715 -0.016006784 -0.037264868 -0.021310493 -9.2461015 0 318600 -9.2461015 -9.2461015 0.0069833938 0.0091105432 0.0088347514 0.003004887 -9.2461015 0 318700 -9.2461015 -9.2461015 -0.0013660402 -0.0028682316 -0.00097370875 -0.00025618028 -9.2461015 0 318800 -9.2461015 -9.2461015 0.00084343914 0.0027889952 0.00019171685 -0.00045039459 -9.2461015 0 318900 -9.2461015 -9.2461015 1.5323057e-06 -4.0261358e-05 1.563482e-05 2.9223455e-05 -9.2461015 0 318954 -9.2461015 -9.2461015 3.2223612e-05 6.1959089e-05 7.1760086e-05 -3.7048338e-05 -9.2461015 0 Loop time of 3.78343 on 1 procs for 814 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 = -9.2459349187 -9.24610154005 -9.24610154005 Force two-norm initial, final = 0.0501986 2.93447e-07 Force max component initial, final = 0.0487458 1.90629e-07 Final line search alpha, max atom move = 0.5 9.53146e-08 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5682 | 3.5682 | 3.5682 | 0.0 | 94.31 Neigh | 0.0067148 | 0.0067148 | 0.0067148 | 0.0 | 0.18 Comm | 0.046881 | 0.046881 | 0.046881 | 0.0 | 1.24 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.04 Other | | 0.1599 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 318954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318954 -9.2439518 -9.2439518 4.5037415 -1.3761808 0.53582372 14.351582 -9.2439518 0 319000 -9.2440438 -9.2440438 0.1642795 0.36461855 0.58226066 -0.45404071 -9.2440438 0 319100 -9.2440478 -9.2440478 -0.1281216 -0.38694289 0.090761736 -0.088183648 -9.2440478 0 319200 -9.2440487 -9.2440487 -0.028978358 -0.25045361 0.11320623 0.050312311 -9.2440487 0 319300 -9.2440496 -9.2440496 -0.019640166 0.074266332 0.16243845 -0.29562528 -9.2440496 0 319400 -9.2440503 -9.2440503 0.0054879981 -0.013777569 -0.036755146 0.066996709 -9.2440503 0 319500 -9.2440503 -9.2440503 0.011128951 0.0056870054 0.02178855 0.0059112964 -9.2440503 0 319600 -9.2440503 -9.2440503 -0.0012516234 0.0013114348 -0.0018478989 -0.003218406 -9.2440503 0 319700 -9.2440503 -9.2440503 0.0007007421 -0.00032515758 0.00035165794 0.0020757259 -9.2440503 0 319800 -9.2440503 -9.2440503 5.0728598e-05 5.7874661e-05 8.2633529e-05 1.1677604e-05 -9.2440503 0 319900 -9.2440503 -9.2440503 -1.2337017e-06 -7.4104405e-07 8.4936016e-08 -3.044997e-06 -9.2440503 0 320000 -9.2440503 -9.2440503 -1.4320334e-07 -1.9378832e-07 -1.9263017e-07 -4.3191533e-08 -9.2440503 0 320013 -9.2440503 -9.2440503 -2.2380762e-07 -2.2990611e-07 -2.1955522e-07 -2.2196153e-07 -9.2440503 0 Loop time of 5.25644 on 1 procs for 1059 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24395181927 -9.24405033344 -9.24405033344 Force two-norm initial, final = 0.0391005 1.03935e-09 Force max component initial, final = 0.0381255 6.10895e-10 Final line search alpha, max atom move = 1 6.10895e-10 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.918 | 4.918 | 4.918 | 0.0 | 93.56 Neigh | 0.0041885 | 0.0041885 | 0.0041885 | 0.0 | 0.08 Comm | 0.082161 | 0.082161 | 0.082161 | 0.0 | 1.56 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.01 Modify | 0.0022912 | 0.0022912 | 0.0022912 | 0.0 | 0.04 Other | | 0.2492 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320013 -9.2426426 -9.2426426 2.973296 -0.93201683 0.34546134 9.5064435 -9.2426426 0 320100 -9.2426863 -9.2426863 0.023043094 0.04938308 0.062784932 -0.043038731 -9.2426863 0 320200 -9.2426864 -9.2426864 0.00066864318 -0.013398613 -0.017745181 0.033149723 -9.2426864 0 320300 -9.2426865 -9.2426865 -0.027213074 -0.054987343 0.01204225 -0.038694128 -9.2426865 0 320400 -9.2426865 -9.2426865 0.0058966719 0.0053001227 0.0049797412 0.0074101518 -9.2426865 0 320500 -9.2426865 -9.2426865 -0.0056205743 -0.0075979888 -0.0074566023 -0.0018071316 -9.2426865 0 320600 -9.2426865 -9.2426865 0.00092089333 0.0017283181 0.0019000847 -0.00086572277 -9.2426865 0 320700 -9.2426865 -9.2426865 -5.7357176e-05 -0.00094102256 -0.0010824917 0.0018514427 -9.2426865 0 320800 -9.2426865 -9.2426865 0.00047897765 9.338457e-05 0.00064312079 0.00070042759 -9.2426865 0 320900 -9.2426865 -9.2426865 1.2803961e-05 1.6432457e-05 8.3894957e-05 -6.191553e-05 -9.2426865 0 321000 -9.2426865 -9.2426865 -6.3454332e-06 -5.3998946e-06 -3.2611803e-06 -1.0375225e-05 -9.2426865 0 321069 -9.2426865 -9.2426865 2.6148029e-09 1.2993578e-08 3.4184721e-08 -3.933389e-08 -9.2426865 0 Loop time of 5.11024 on 1 procs for 1056 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24264259628 -9.2426864986 -9.2426864986 Force two-norm initial, final = 0.0259047 4.66516e-09 Force max component initial, final = 0.0252596 1.044e-09 Final line search alpha, max atom move = 1 1.044e-09 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7278 | 4.7278 | 4.7278 | 0.0 | 92.52 Neigh | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.07 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 2.77 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Modify | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.05 Other | | 0.2346 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321069 -9.2419817 -9.2419817 1.4988426 -0.46516826 0.16140329 4.8002928 -9.2419817 0 321100 -9.2419924 -9.2419924 0.059145622 0.052969158 0.0126734 0.11179431 -9.2419924 0 321200 -9.2419929 -9.2419929 0.018903105 -0.022756714 0.0014644124 0.078001617 -9.2419929 0 321300 -9.241993 -9.241993 0.065340685 0.088106666 0.055113592 0.052801797 -9.241993 0 321400 -9.241993 -9.241993 0.030447635 0.025859415 0.03627999 0.0292035 -9.241993 0 321500 -9.241993 -9.241993 0.00067903378 -0.00030663823 0.0013972561 0.00094648343 -9.241993 0 321600 -9.241993 -9.241993 0.00010140494 -0.00085983842 0.001120368 4.3685273e-05 -9.241993 0 321700 -9.241993 -9.241993 -1.9614737e-05 -2.7719035e-05 1.1915577e-05 -4.3040753e-05 -9.241993 0 321775 -9.241993 -9.241993 -2.197064e-09 1.5243354e-07 1.6216108e-07 -3.2118582e-07 -9.241993 0 Loop time of 3.37789 on 1 procs for 706 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24198165197 -9.2419930405 -9.2419930405 Force two-norm initial, final = 0.0130785 2.09478e-09 Force max component initial, final = 0.0127567 8.53545e-10 Final line search alpha, max atom move = 0.5 4.26773e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2164 | 3.2164 | 3.2164 | 0.0 | 95.22 Neigh | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.05 Comm | 0.041431 | 0.041431 | 0.041431 | 0.0 | 1.23 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.04 Other | | 0.1168 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321775 -9.2419605 -9.2419605 0.072652618 0.00352128 -0.016397676 0.23083425 -9.2419605 0 321800 -9.2419605 -9.2419605 -0.0031354444 0.0033285713 -0.0020420986 -0.010692806 -9.2419605 0 321900 -9.2419605 -9.2419605 -0.0027132521 -0.00024847276 -0.012354943 0.0044636596 -9.2419605 0 322000 -9.2419605 -9.2419605 9.2537891e-05 -0.0014502165 0.0018104834 -8.2653272e-05 -9.2419605 0 322100 -9.2419605 -9.2419605 0.00063909859 0.0016139296 0.00024333955 6.0026576e-05 -9.2419605 0 322170 -9.2419605 -9.2419605 0.00021263332 0.00060694329 -0.00016528676 0.00019624343 -9.2419605 0 Loop time of 2.0138 on 1 procs for 395 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 = -9.24196045795 -9.24196048549 -9.24196048549 Force two-norm initial, final = 0.000627874 1.80301e-06 Force max component initial, final = 0.000613482 1.61306e-06 Final line search alpha, max atom move = 1 1.61306e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.898 | 1.898 | 1.898 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 1.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.09 Other | | 0.08044 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322170 -9.2425791 -9.2425791 -1.3153333 0.45746808 -0.18898479 -4.2144832 -9.2425791 0 322200 -9.2425874 -9.2425874 -0.44088449 -0.51827266 -0.076247737 -0.72813308 -9.2425874 0 322300 -9.2425882 -9.2425882 0.049641415 0.030430243 0.038455462 0.080038539 -9.2425882 0 322400 -9.2425882 -9.2425882 -0.0047599252 -0.0029103282 -0.0033270743 -0.0080423732 -9.2425882 0 322500 -9.2425882 -9.2425882 0.00108099 0.00090434333 0.00026578735 0.0020728393 -9.2425882 0 322600 -9.2425882 -9.2425882 0.00034741991 0.00048626808 0.00049959311 5.6398531e-05 -9.2425882 0 322617 -9.2425882 -9.2425882 -9.9203603e-05 -4.4929557e-06 -1.029191e-05 -0.00028282594 -9.2425882 0 Loop time of 2.29933 on 1 procs for 447 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24257914556 -9.24258822244 -9.24258822244 Force two-norm initial, final = 0.0114994 9.66693e-07 Force max component initial, final = 0.0112008 7.51662e-07 Final line search alpha, max atom move = 1 7.51662e-07 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1799 | 2.1799 | 2.1799 | 0.0 | 94.81 Neigh | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Comm | 0.016163 | 0.016163 | 0.016163 | 0.0 | 0.70 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.04 Other | | 0.1011 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322617 -9.2438465 -9.2438465 -2.675917 0.87929652 -0.35678788 -8.5502595 -9.2438465 0 322700 -9.243884 -9.243884 0.28043342 0.72272606 0.28637951 -0.1678053 -9.243884 0 322800 -9.2438845 -9.2438845 -0.093919883 -0.10246461 -0.029724235 -0.1495708 -9.2438845 0 322900 -9.2438846 -9.2438846 -0.00032887761 -0.0018241436 -0.016438902 0.017276413 -9.2438846 0 323000 -9.2438846 -9.2438846 -0.0032944214 0.0084656637 0.0013697342 -0.019718662 -9.2438846 0 323100 -9.2438846 -9.2438846 0.0035458433 0.0073211596 0.0064029546 -0.0030865842 -9.2438846 0 323200 -9.2438846 -9.2438846 0.0042748151 0.0036722443 0.004799778 0.004352423 -9.2438846 0 323300 -9.2438846 -9.2438846 0.0011361706 9.0613657e-05 -0.00018957928 0.0035074775 -9.2438846 0 323400 -9.2438846 -9.2438846 1.1562304e-06 0.00014697904 0.00010684544 -0.00025035579 -9.2438846 0 323442 -9.2438846 -9.2438846 -2.3541941e-05 -2.8750286e-05 -3.1727377e-05 -1.014816e-05 -9.2438846 0 Loop time of 3.63625 on 1 procs for 825 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 = -9.24384645686 -9.24388455906 -9.24388455906 Force two-norm initial, final = 0.0233139 1.24363e-07 Force max component initial, final = 0.0227224 8.43054e-08 Final line search alpha, max atom move = 1 8.43054e-08 Iterations, force evaluations = 825 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3727 | 3.3727 | 3.3727 | 0.0 | 92.75 Neigh | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.41 Comm | 0.039192 | 0.039192 | 0.039192 | 0.0 | 1.08 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.04 Other | | 0.2075 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 323442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323442 -9.2457786 -9.2457786 -4.0156048 1.2551338 -0.52048362 -12.781465 -9.2457786 0 323500 -9.2458633 -9.2458633 0.13275851 0.21640726 0.38484607 -0.20297779 -9.2458633 0 323600 -9.245865 -9.245865 -0.0016242602 0.045825788 0.02361075 -0.074309319 -9.245865 0 323700 -9.2458652 -9.2458652 0.045974673 0.078683979 0.098485216 -0.039245175 -9.2458652 0 323800 -9.2458654 -9.2458654 0.048877772 0.072937271 0.041459686 0.032236359 -9.2458654 0 323900 -9.2458654 -9.2458654 0.0066975628 0.010631183 -0.0025425747 0.01200408 -9.2458654 0 324000 -9.2458655 -9.2458655 0.0051884355 -0.012392677 0.017889801 0.010068183 -9.2458655 0 324100 -9.2458655 -9.2458655 0.018454499 0.031110276 -0.026999053 0.051252275 -9.2458655 0 324200 -9.2458655 -9.2458655 -0.010812353 -0.01677023 -0.0083400961 -0.0073267346 -9.2458655 0 324300 -9.2458655 -9.2458655 0.00089272151 0.00080148717 0.00096245918 0.00091421819 -9.2458655 0 324400 -9.2458655 -9.2458655 -0.0014592296 -0.00058948479 -0.0013997262 -0.0023884779 -9.2458655 0 324483 -9.2458655 -9.2458655 -4.4460066e-05 0.00046105929 -0.00047328194 -0.00012115755 -9.2458655 0 Loop time of 4.73934 on 1 procs for 1041 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24577860191 -9.24586552039 -9.24586552039 Force two-norm initial, final = 0.0348344 1.80011e-06 Force max component initial, final = 0.0339622 1.25735e-06 Final line search alpha, max atom move = 1 1.25735e-06 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3699 | 4.3699 | 4.3699 | 0.0 | 92.20 Neigh | 0.0047429 | 0.0047429 | 0.0047429 | 0.0 | 0.10 Comm | 0.098356 | 0.098356 | 0.098356 | 0.0 | 2.08 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.38 Other | | 0.248 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324483 -9.2483967 -9.2483967 -5.3369742 1.5674908 -0.67886873 -16.899545 -9.2483967 0 324500 -9.2485294 -9.2485294 -0.44875194 -1.1019112 0.24762269 -0.4919673 -9.2485294 0 324600 -9.2485471 -9.2485471 0.13073128 -0.30980965 0.66240732 0.039596186 -9.2485471 0 324700 -9.2485512 -9.2485512 -0.3349257 -0.6917596 -0.15032498 -0.16269251 -9.2485512 0 324800 -9.2485517 -9.2485517 0.045744621 -0.064258871 0.051703707 0.14978903 -9.2485517 0 324900 -9.2485519 -9.2485519 0.0027621436 0.013274847 0.0058459905 -0.010834407 -9.2485519 0 325000 -9.2485519 -9.2485519 -0.0077423501 -0.0002876901 0.013592661 -0.036532022 -9.2485519 0 325028 -9.2485519 -9.2485519 -4.4007916e-06 0.00013995824 8.5196894e-05 -0.00023835751 -9.2485519 0 Loop time of 2.45895 on 1 procs for 545 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24839670643 -9.24855187711 -9.24855187711 Force two-norm initial, final = 0.046034 1.33745e-06 Force max component initial, final = 0.0448954 6.33223e-07 Final line search alpha, max atom move = 1 6.33223e-07 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3144 | 2.3144 | 2.3144 | 0.0 | 94.12 Neigh | 0.0047972 | 0.0047972 | 0.0047972 | 0.0 | 0.20 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.85 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.04 Other | | 0.1176 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 325028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325028 -9.2517463 -9.2517463 -6.0278071 2.5756183 -0.68959437 -19.969445 -9.2517463 0 325100 -9.2519713 -9.2519713 0.41956834 -0.46093464 0.47131761 1.2483221 -9.2519713 0 325200 -9.2519772 -9.2519772 -0.10442228 -0.105656 -0.15798496 -0.049625871 -9.2519772 0 325300 -9.2519772 -9.2519772 -0.011323787 -0.023071908 -0.028042478 0.017143026 -9.2519772 0 325400 -9.2519773 -9.2519773 0.0058436333 -0.031395496 0.026180272 0.022746123 -9.2519773 0 325500 -9.2519773 -9.2519773 0.010608355 0.019247591 0.0060147785 0.0065626939 -9.2519773 0 325600 -9.2519773 -9.2519773 -0.00053690557 -0.00091202296 -0.00047374005 -0.00022495368 -9.2519773 0 325700 -9.2519773 -9.2519773 4.2742125e-05 6.1611367e-05 4.0448827e-06 6.2570124e-05 -9.2519773 0 325733 -9.2519773 -9.2519773 7.9470036e-07 -5.6591149e-06 1.7060469e-06 6.337169e-06 -9.2519773 0 Loop time of 2.42658 on 1 procs for 705 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25174628195 -9.25197727746 -9.25197727746 Force two-norm initial, final = 0.0546649 2.9878e-08 Force max component initial, final = 0.0530365 1.68311e-08 Final line search alpha, max atom move = 0.5 8.41553e-09 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 93.57 Neigh | 0.0082459 | 0.0082459 | 0.0082459 | 0.0 | 0.34 Comm | 0.042183 | 0.042183 | 0.042183 | 0.0 | 1.74 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.05 Other | | 0.1042 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 325733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325733 -9.2558098 -9.2558098 -7.8882177 1.878046 -0.96119993 -24.581499 -9.2558098 0 325800 -9.2561351 -9.2561351 0.69556683 0.18398294 1.5672481 0.33546948 -9.2561351 0 325900 -9.2561467 -9.2561467 -0.34757991 -0.78705791 0.14351705 -0.39919886 -9.2561467 0 326000 -9.25615 -9.25615 0.11643608 0.24086041 0.27729182 -0.168844 -9.25615 0 326100 -9.2561525 -9.2561525 0.069820623 -0.067629612 0.19670881 0.080382675 -9.2561525 0 326200 -9.2561529 -9.2561529 0.0061577451 0.023601112 -0.0066387731 0.0015108968 -9.2561529 0 326300 -9.2561529 -9.2561529 0.0039172358 0.01114585 -0.0017717244 0.0023775813 -9.2561529 0 326400 -9.256153 -9.256153 0.0035569552 -0.0020248203 0.00037549461 0.012320191 -9.256153 0 326500 -9.256153 -9.256153 4.5114822e-05 -0.00015802112 0.00012650085 0.00016686474 -9.256153 0 326600 -9.256153 -9.256153 5.3829663e-05 -1.0689143e-05 0.00010261312 6.9565013e-05 -9.256153 0 326700 -9.256153 -9.256153 9.0592606e-09 -8.7934781e-09 3.0155413e-08 5.8158468e-09 -9.256153 0 326761 -9.256153 -9.256153 5.6082473e-08 7.2343071e-08 4.1307136e-08 5.4597214e-08 -9.256153 0 Loop time of 4.13117 on 1 procs for 1028 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25580977681 -9.25615295286 -9.25615295286 Force two-norm initial, final = 0.0668656 2.64887e-10 Force max component initial, final = 0.0652651 1.91988e-10 Final line search alpha, max atom move = 1 1.91988e-10 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9014 | 3.9014 | 3.9014 | 0.0 | 94.44 Neigh | 0.027796 | 0.027796 | 0.027796 | 0.0 | 0.67 Comm | 0.050768 | 0.050768 | 0.050768 | 0.0 | 1.23 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.05 Other | | 0.1491 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 326761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326761 -9.2605957 -9.2605957 -8.7265518 2.4279112 -0.84752921 -27.760037 -9.2605957 0 326800 -9.2610219 -9.2610219 1.7813449 2.674117 2.7007305 -0.030812666 -9.2610219 0 326900 -9.2610413 -9.2610413 -0.21864521 0.098680862 -0.43038273 -0.32423376 -9.2610413 0 327000 -9.2610422 -9.2610422 -0.1456206 0.092352906 -0.33341645 -0.19579824 -9.2610422 0 327100 -9.2610431 -9.2610431 0.13430275 0.08333418 0.21237756 0.1071965 -9.2610431 0 327200 -9.2610437 -9.2610437 -0.030618025 -0.00031439604 -0.081493763 -0.010045917 -9.2610437 0 327300 -9.2610437 -9.2610437 -0.00012798598 0.0008684085 -0.00037579585 -0.00087657058 -9.2610437 0 327400 -9.2610437 -9.2610437 -7.1313187e-05 -6.3312969e-05 -6.276954e-07 -0.00014999889 -9.2610437 0 327437 -9.2610437 -9.2610437 4.0140389e-05 0.00014403313 0.00011685603 -0.00014046799 -9.2610437 0 Loop time of 2.98683 on 1 procs for 676 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26059568025 -9.26104374933 -9.26104374933 Force two-norm initial, final = 0.0755586 6.19957e-07 Force max component initial, final = 0.073675 3.82064e-07 Final line search alpha, max atom move = 1 3.82064e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7128 | 2.7128 | 2.7128 | 0.0 | 90.82 Neigh | 0.044723 | 0.044723 | 0.044723 | 0.0 | 1.50 Comm | 0.062203 | 0.062203 | 0.062203 | 0.0 | 2.08 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.04 Other | | 0.1657 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327437 -9.266055 -9.266055 -10.637675 0.63435584 -1.1206448 -31.426735 -9.266055 0 327500 -9.2666062 -9.2666062 -0.36926565 -0.32793971 -0.62843872 -0.15141853 -9.2666062 0 327600 -9.2666246 -9.2666246 -0.1492639 -0.18658482 -0.17754409 -0.08366278 -9.2666246 0 327700 -9.2666248 -9.2666248 0.12132156 0.08072545 0.16419537 0.11904386 -9.2666248 0 327800 -9.2666249 -9.2666249 0.0028082695 0.0060554661 -0.00030887838 0.0026782208 -9.2666249 0 327900 -9.266625 -9.266625 0.018744244 -0.016782047 0.038827559 0.034187222 -9.266625 0 328000 -9.266625 -9.266625 1.1209003e-05 6.1002375e-05 -1.0229755e-05 -1.714561e-05 -9.266625 0 328100 -9.266625 -9.266625 1.4196703e-07 -3.0478662e-06 -1.5577723e-06 5.0315396e-06 -9.266625 0 328143 -9.266625 -9.266625 8.8516631e-10 -1.4019239e-08 9.3076503e-09 7.3670874e-09 -9.266625 0 Loop time of 3.26966 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 = -9.26605503278 -9.26662497202 -9.26662497202 Force two-norm initial, final = 0.0851829 1.17853e-09 Force max component initial, final = 0.0833698 2.51877e-10 Final line search alpha, max atom move = 0.5 1.25939e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0768 | 3.0768 | 3.0768 | 0.0 | 94.10 Neigh | 0.014246 | 0.014246 | 0.014246 | 0.0 | 0.44 Comm | 0.055707 | 0.055707 | 0.055707 | 0.0 | 1.70 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.04 Other | | 0.1213 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 328143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328143 -9.2720607 -9.2720607 -10.663247 0.91152346 -1.5131296 -31.388136 -9.2720607 0 328200 -9.272641 -9.272641 -0.38021593 0.031224323 -0.4158733 -0.75599882 -9.272641 0 328300 -9.2726714 -9.2726714 0.36171321 0.39426477 0.28188945 0.40898542 -9.2726714 0 328400 -9.272672 -9.272672 0.059894684 0.15832257 0.043817096 -0.022455611 -9.272672 0 328500 -9.2726728 -9.2726728 0.30039175 0.59746804 -0.014520409 0.31822764 -9.2726728 0 328600 -9.2726731 -9.2726731 0.0053216081 0.0024059026 0.0022166178 0.011342304 -9.2726731 0 328700 -9.2726731 -9.2726731 0.0010192149 -0.00083934099 -0.00055213573 0.0044491215 -9.2726731 0 328800 -9.2726731 -9.2726731 -3.0103731e-05 -0.00032576167 -0.00054016375 0.00077561422 -9.2726731 0 328829 -9.2726731 -9.2726731 0.00021948634 -1.0287479e-05 -0.00011396702 0.00078271351 -9.2726731 0 Loop time of 3.03137 on 1 procs for 686 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 = -9.27206067588 -9.27267309152 -9.27267309152 Force two-norm initial, final = 0.0852971 2.28595e-06 Force max component initial, final = 0.0832249 2.07541e-06 Final line search alpha, max atom move = 1 2.07541e-06 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8961 | 2.8961 | 2.8961 | 0.0 | 95.54 Neigh | 0.012038 | 0.012038 | 0.012038 | 0.0 | 0.40 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 0.86 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.04 Other | | 0.09576 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328829 -9.2782085 -9.2782085 -10.665055 0.42928821 -0.84691208 -31.577541 -9.2782085 0 328900 -9.2788003 -9.2788003 0.95210139 1.5683923 0.37867358 0.90923831 -9.2788003 0 329000 -9.2788173 -9.2788173 0.049291754 0.094164817 0.016901788 0.036808658 -9.2788173 0 329100 -9.2788174 -9.2788174 -0.022663315 -0.011471445 -0.024160372 -0.032358128 -9.2788174 0 329200 -9.2788175 -9.2788175 0.00099582342 0.0010537079 0.0015276025 0.0004061598 -9.2788175 0 329300 -9.2788175 -9.2788175 0.00039402273 -0.00047304318 -0.00024777184 0.0019028832 -9.2788175 0 329400 -9.2788175 -9.2788175 0.001508547 0.002352937 -0.0012070617 0.0033797656 -9.2788175 0 329500 -9.2788175 -9.2788175 0.00047534227 0.00063223023 0.00072180526 7.199131e-05 -9.2788175 0 329562 -9.2788175 -9.2788175 7.5508922e-06 1.4935201e-05 6.7617511e-06 9.5572494e-07 -9.2788175 0 Loop time of 3.23437 on 1 procs for 733 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27820852276 -9.27881746871 -9.27881746871 Force two-norm initial, final = 0.0856437 6.20462e-08 Force max component initial, final = 0.0836833 3.95555e-08 Final line search alpha, max atom move = 0.5 1.97778e-08 Iterations, force evaluations = 733 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9938 | 2.9938 | 2.9938 | 0.0 | 92.56 Neigh | 0.053569 | 0.053569 | 0.053569 | 0.0 | 1.66 Comm | 0.042806 | 0.042806 | 0.042806 | 0.0 | 1.32 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.04 Other | | 0.1426 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 329562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329562 -9.2838898 -9.2838898 -9.9478926 -1.4381192 -0.21450721 -28.191052 -9.2838898 0 329600 -9.2843399 -9.2843399 -0.50470432 1.3598698 -1.7355141 -1.1384686 -9.2843399 0 329700 -9.2843755 -9.2843755 -0.094429747 -0.045313291 -0.52760117 0.28962522 -9.2843755 0 329800 -9.2843766 -9.2843766 -0.038261191 0.049483715 -0.11011288 -0.054154412 -9.2843766 0 329900 -9.2843766 -9.2843766 -0.0053158686 0.0031243931 -0.011747048 -0.0073249507 -9.2843766 0 330000 -9.2843766 -9.2843766 0.0019927228 0.00455301 0.0030447997 -0.0016196413 -9.2843766 0 330100 -9.2843766 -9.2843766 0.0071386203 0.0051667317 0.0047214547 0.011527674 -9.2843766 0 330200 -9.2843766 -9.2843766 -0.00019298877 0.00031993368 -0.0012878198 0.00038891981 -9.2843766 0 330300 -9.2843766 -9.2843766 5.5668189e-05 4.3519042e-05 0.00012369063 -2.0510618e-07 -9.2843766 0 330360 -9.2843766 -9.2843766 2.4930705e-05 3.2206097e-05 -1.1361137e-05 5.3947157e-05 -9.2843766 0 Loop time of 2.6039 on 1 procs for 798 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 = -9.28388984455 -9.28437664743 -9.28437664743 Force two-norm initial, final = 0.076533 1.70295e-07 Force max component initial, final = 0.0746727 1.42905e-07 Final line search alpha, max atom move = 1 1.42905e-07 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3482 | 2.3482 | 2.3482 | 0.0 | 90.18 Neigh | 0.033778 | 0.033778 | 0.033778 | 0.0 | 1.30 Comm | 0.027557 | 0.027557 | 0.027557 | 0.0 | 1.06 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.05 Other | | 0.1927 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 330360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330360 -9.2882145 -9.2882145 -7.236127 -1.8254403 0.83373757 -20.716678 -9.2882145 0 330400 -9.2884619 -9.2884619 -0.0055581681 0.12335911 -0.20898199 0.068948369 -9.2884619 0 330500 -9.2884732 -9.2884732 0.085964359 -0.36841583 -0.18244544 0.80875434 -9.2884732 0 330600 -9.2884741 -9.2884741 -0.16787391 -0.14765822 -0.19635045 -0.15961306 -9.2884741 0 330700 -9.2884742 -9.2884742 0.00022495272 0.073754839 -0.014432228 -0.058647753 -9.2884742 0 330800 -9.2884742 -9.2884742 0.018699222 -0.05863362 0.031832724 0.08289856 -9.2884742 0 330900 -9.2884742 -9.2884742 -0.0027936767 0.00025604304 -0.0066955204 -0.0019415528 -9.2884742 0 331000 -9.2884742 -9.2884742 -0.0049752866 -0.0013814544 -0.0072963398 -0.0062480656 -9.2884742 0 331100 -9.2884742 -9.2884742 0.0010695836 0.00010666839 0.0015477178 0.0015543645 -9.2884742 0 331200 -9.2884742 -9.2884742 -0.00047554631 -0.00067778947 -0.00061890431 -0.00012994513 -9.2884742 0 331300 -9.2884742 -9.2884742 9.8973953e-06 5.1307456e-05 -1.317728e-05 -8.4379891e-06 -9.2884742 0 331400 -9.2884742 -9.2884742 3.2097682e-06 -3.3085972e-06 8.8483083e-06 4.0895935e-06 -9.2884742 0 331417 -9.2884742 -9.2884742 -2.5779633e-10 1.8919932e-08 -2.0947434e-08 1.2541124e-09 -9.2884742 0 Loop time of 3.27189 on 1 procs for 1057 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 = -9.28821453993 -9.28847424372 -9.28847424372 Force two-norm initial, final = 0.05643 1.71327e-09 Force max component initial, final = 0.0548511 4.72253e-10 Final line search alpha, max atom move = 0.5 2.36127e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0776 | 3.0776 | 3.0776 | 0.0 | 94.06 Neigh | 0.0089278 | 0.0089278 | 0.0089278 | 0.0 | 0.27 Comm | 0.050187 | 0.050187 | 0.050187 | 0.0 | 1.53 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.05 Other | | 0.1332 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 331417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331417 -9.2903138 -9.2903138 -3.1471314 -2.2471011 2.239046 -9.4333391 -9.2903138 0 331500 -9.2903647 -9.2903647 0.15030573 0.1007947 0.13374907 0.21637343 -9.2903647 0 331600 -9.2903659 -9.2903659 -0.065555321 -0.10384966 -0.055869609 -0.036946698 -9.2903659 0 331700 -9.290366 -9.290366 0.077607646 0.10631199 0.072538672 0.053972273 -9.290366 0 331800 -9.2903661 -9.2903661 -0.0036026355 -0.0060998139 -0.0062547782 0.0015466857 -9.2903661 0 331900 -9.2903661 -9.2903661 0.00066554788 0.0014560079 0.00038382836 0.0001568074 -9.2903661 0 332000 -9.2903661 -9.2903661 -1.0459802e-05 -1.3954071e-05 -1.838904e-05 9.6370582e-07 -9.2903661 0 332100 -9.2903661 -9.2903661 2.8573433e-06 2.2252766e-06 4.4411245e-06 1.9056288e-06 -9.2903661 0 332123 -9.2903661 -9.2903661 -6.8280281e-10 -1.0050498e-08 2.0289667e-08 -1.2287578e-08 -9.2903661 0 Loop time of 1.90429 on 1 procs for 706 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 = -9.29031384043 -9.29036612095 -9.29036612095 Force two-norm initial, final = 0.0269262 8.50955e-09 Force max component initial, final = 0.0249691 1.89347e-09 Final line search alpha, max atom move = 0.5 9.46733e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7763 | 1.7763 | 1.7763 | 0.0 | 93.28 Neigh | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 0.16 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 1.27 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.07 Other | | 0.09923 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 332123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332123 -9.2897618 -9.2897618 1.0808345 -3.8677512 3.5139725 3.5962822 -9.2897618 0 332200 -9.2897701 -9.2897701 -0.092435812 -0.17237301 -0.16267047 0.057736047 -9.2897701 0 332300 -9.2897702 -9.2897702 -0.033502851 0.0007487405 -0.060665269 -0.040592025 -9.2897702 0 332400 -9.2897702 -9.2897702 -0.0095293779 -0.0079284587 -0.013145111 -0.0075145643 -9.2897702 0 332500 -9.2897702 -9.2897702 -0.0056952978 -0.0076691717 0.0015788129 -0.010995535 -9.2897702 0 332600 -9.2897702 -9.2897702 -0.0030291496 -0.0029498634 0.00055710542 -0.006694691 -9.2897702 0 332700 -9.2897702 -9.2897702 1.61048e-05 -0.00042276068 0.001189114 -0.00071803889 -9.2897702 0 332800 -9.2897702 -9.2897702 0.00074416638 7.1366952e-05 0.0017556918 0.00040544044 -9.2897702 0 332900 -9.2897702 -9.2897702 -4.9946187e-05 -0.00010190801 -0.00010300165 5.5071095e-05 -9.2897702 0 332932 -9.2897702 -9.2897702 2.8595465e-05 3.4463193e-05 3.5478826e-05 1.5844376e-05 -9.2897702 0 Loop time of 3.56374 on 1 procs for 809 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28976175919 -9.28977018644 -9.28977018644 Force two-norm initial, final = 0.0169259 1.47233e-07 Force max component initial, final = 0.0102363 9.38922e-08 Final line search alpha, max atom move = 1 9.38922e-08 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3681 | 3.3681 | 3.3681 | 0.0 | 94.51 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Comm | 0.062404 | 0.062404 | 0.062404 | 0.0 | 1.75 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.05 Other | | 0.1303 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332932 -9.2869377 -9.2869377 5.2205767 -4.3947149 4.5736827 15.482762 -9.2869377 0 333000 -9.287059 -9.287059 -0.37798302 -0.071871977 -0.057924204 -1.0041529 -9.287059 0 333100 -9.2870632 -9.2870632 -0.1523494 -0.053467465 -0.12720578 -0.27637495 -9.2870632 0 333200 -9.2870646 -9.2870646 -0.27473433 -0.32168179 -0.25768 -0.24484119 -9.2870646 0 333300 -9.2870672 -9.2870672 0.20510313 0.12832004 0.04139377 0.44559558 -9.2870672 0 333400 -9.2870677 -9.2870677 0.074607842 0.067605072 0.097425041 0.058793412 -9.2870677 0 333500 -9.2870678 -9.2870678 0.010213863 0.01302914 0.040227357 -0.022614908 -9.2870678 0 333600 -9.2870678 -9.2870678 0.012829996 -0.018403541 0.0011106712 0.055782859 -9.2870678 0 333700 -9.2870678 -9.2870678 0.00032286696 0.0001930858 0.0003000417 0.00047547339 -9.2870678 0 333800 -9.2870678 -9.2870678 0.00010769849 0.00013837886 5.2141332e-05 0.00013257529 -9.2870678 0 333900 -9.2870678 -9.2870678 0.00010736361 0.00012724629 4.7957301e-05 0.00014688724 -9.2870678 0 334000 -9.2870678 -9.2870678 6.7761807e-07 6.8944842e-07 6.7093382e-07 6.7247199e-07 -9.2870678 0 334100 -9.2870678 -9.2870678 5.0856766e-07 2.1629436e-07 1.3020733e-06 7.3352731e-09 -9.2870678 0 334110 -9.2870678 -9.2870678 -1.4181695e-08 2.9145765e-07 -1.6736591e-08 -3.1726614e-07 -9.2870678 0 Loop time of 4.58777 on 1 procs for 1178 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 = -9.28693770975 -9.28706780713 -9.28706780713 Force two-norm initial, final = 0.0452298 1.42535e-09 Force max component initial, final = 0.0409779 8.39655e-10 Final line search alpha, max atom move = 1 8.39655e-10 Iterations, force evaluations = 1178 2351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3821 | 4.3821 | 4.3821 | 0.0 | 95.52 Neigh | 0.0025003 | 0.0025003 | 0.0025003 | 0.0 | 0.05 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 1.17 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.04 Other | | 0.1471 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 334110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334110 -9.2827561 -9.2827561 8.0171053 -4.5568143 5.0630938 23.545037 -9.2827561 0 334200 -9.283041 -9.283041 0.030321214 0.010353626 0.15756701 -0.076956997 -9.283041 0 334300 -9.283042 -9.283042 -0.011558281 -0.080899881 -0.018742316 0.064967353 -9.283042 0 334400 -9.283042 -9.283042 0.0006964884 0.00057191754 0.0011994537 0.00031809399 -9.283042 0 334442 -9.283042 -9.283042 -1.1415809e-05 -9.9709958e-06 -7.1942587e-06 -1.7082174e-05 -9.283042 0 Loop time of 1.11502 on 1 procs for 332 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 = -9.28275610431 -9.28304200693 -9.28304200693 Force two-norm initial, final = 0.066357 7.36428e-08 Force max component initial, final = 0.0623281 4.52166e-08 Final line search alpha, max atom move = 1 4.52166e-08 Iterations, force evaluations = 332 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 95.40 Neigh | 0.0046165 | 0.0046165 | 0.0046165 | 0.0 | 0.41 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 1.35 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.03082 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 334442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334442 -9.2794606 -9.2794606 6.483441 1.4788371 -1.3724154 19.343901 -9.2794606 0 334500 -9.279649 -9.279649 -1.030112 -0.70613002 -1.4004091 -0.98379694 -9.279649 0 334600 -9.2796518 -9.2796518 0.082393158 0.11142409 -0.07679378 0.21254916 -9.2796518 0 334700 -9.2796521 -9.2796521 0.016612932 0.029579381 0.0050999449 0.015159472 -9.2796521 0 334800 -9.2796521 -9.2796521 0.0063749319 0.0061560315 0.0069107821 0.0060579822 -9.2796521 0 334900 -9.2796521 -9.2796521 0.0053303818 0.010547091 0.00076488565 0.0046791689 -9.2796521 0 334997 -9.2796521 -9.2796521 0.00045018279 0.00024172399 0.00019685505 0.00091196933 -9.2796521 0 Loop time of 2.47857 on 1 procs for 555 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27946062991 -9.2796520962 -9.2796520962 Force two-norm initial, final = 0.0527257 2.67048e-06 Force max component initial, final = 0.0512219 2.41474e-06 Final line search alpha, max atom move = 1 2.41474e-06 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3716 | 2.3716 | 2.3716 | 0.0 | 95.68 Neigh | 0.0029488 | 0.0029488 | 0.0029488 | 0.0 | 0.12 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.84 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.04 Other | | 0.08201 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334997 -9.2744492 -9.2744492 10.174979 -3.1246282 4.279787 29.369779 -9.2744492 0 335000 -9.2744823 -9.2744823 7.6640829 4.9623796 3.2204012 14.809468 -9.2744823 0 335100 -9.2748708 -9.2748708 -0.071130348 0.40456111 0.057022334 -0.67497449 -9.2748708 0 335200 -9.2748715 -9.2748715 -0.026712398 0.080025471 -0.077973552 -0.082189113 -9.2748715 0 335300 -9.2748715 -9.2748715 -9.4969234e-05 -0.00024707161 0.00011126549 -0.00014910159 -9.2748715 0 335335 -9.2748715 -9.2748715 4.7344679e-05 -1.9385211e-05 0.00010243455 5.8984695e-05 -9.2748715 0 Loop time of 1.65065 on 1 procs for 338 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 = -9.27444921171 -9.27487150089 -9.27487150089 Force two-norm initial, final = 0.0808643 3.90427e-07 Force max component initial, final = 0.0777892 2.71395e-07 Final line search alpha, max atom move = 1 2.71395e-07 Iterations, force evaluations = 338 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 90.71 Neigh | 0.031173 | 0.031173 | 0.031173 | 0.0 | 1.89 Comm | 0.014723 | 0.014723 | 0.014723 | 0.0 | 0.89 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.04 Other | | 0.1065 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335335 -9.2698948 -9.2698948 9.5229997 -3.6846251 3.8755723 28.378052 -9.2698948 0 335400 -9.2702714 -9.2702714 -0.06751496 -0.36848912 -0.046169021 0.21211326 -9.2702714 0 335500 -9.270284 -9.270284 0.022694175 0.0048890786 0.042208907 0.020984541 -9.270284 0 335600 -9.2702841 -9.2702841 -0.019702351 0.00095122842 -0.031043334 -0.029014946 -9.2702841 0 335700 -9.2702841 -9.2702841 -0.0023856399 -0.0012473782 -0.0026327224 -0.0032768189 -9.2702841 0 335800 -9.2702841 -9.2702841 -0.00024684282 -0.00096233057 0.00016666748 5.5134635e-05 -9.2702841 0 335819 -9.2702841 -9.2702841 6.665056e-05 4.6683605e-05 5.8354485e-05 9.4913591e-05 -9.2702841 0 Loop time of 2.28702 on 1 procs for 484 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26989483049 -9.27028414263 -9.27028414263 Force two-norm initial, final = 0.0782315 3.59264e-07 Force max component initial, final = 0.0751914 2.51475e-07 Final line search alpha, max atom move = 1 2.51475e-07 Iterations, force evaluations = 484 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1763 | 2.1763 | 2.1763 | 0.0 | 95.16 Neigh | 0.0039358 | 0.0039358 | 0.0039358 | 0.0 | 0.17 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 1.34 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.07502 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 335819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335819 -9.265879 -9.265879 8.1995899 -3.8376798 3.0647179 25.371731 -9.265879 0 335900 -9.2661789 -9.2661789 -0.60230388 -1.5144461 -0.022589882 -0.26987563 -9.2661789 0 336000 -9.2661851 -9.2661851 0.25632508 0.34160479 -0.0053690822 0.43273954 -9.2661851 0 336100 -9.2661867 -9.2661867 -0.1690577 -0.0094931884 0.033061402 -0.5307413 -9.2661867 0 336200 -9.2661889 -9.2661889 0.016917911 -0.016051981 0.036819074 0.029986639 -9.2661889 0 336300 -9.266189 -9.266189 0.035055171 0.019702961 0.0083718321 0.077090719 -9.266189 0 336400 -9.266189 -9.266189 0.0017395221 0.0013858108 0.002081752 0.0017510034 -9.266189 0 336438 -9.266189 -9.266189 0.00063736125 -2.7783884e-05 0.00124568 0.00069418762 -9.266189 0 Loop time of 2.95162 on 1 procs for 619 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 = -9.26587900843 -9.2661890069 -9.2661890069 Force two-norm initial, final = 0.07 5.07072e-06 Force max component initial, final = 0.0672507 3.30277e-06 Final line search alpha, max atom move = 1 3.30277e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7663 | 2.7663 | 2.7663 | 0.0 | 93.72 Neigh | 0.005662 | 0.005662 | 0.005662 | 0.0 | 0.19 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 1.26 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.04 Other | | 0.1412 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336438 -9.2625551 -9.2625551 7.7461912 -2.3346703 3.8455833 21.727661 -9.2625551 0 336500 -9.2627771 -9.2627771 0.61107917 1.0652887 0.018714245 0.74923458 -9.2627771 0 336600 -9.2627815 -9.2627815 0.24230101 0.2855665 0.22762992 0.21370662 -9.2627815 0 336700 -9.2627822 -9.2627822 0.045671794 0.003846855 0.0051297826 0.12803874 -9.2627822 0 336800 -9.262783 -9.262783 -0.13743535 -0.0064799706 -0.27177907 -0.13404701 -9.262783 0 336900 -9.2627832 -9.2627832 0.00042366266 0.016768481 0.017243309 -0.032740802 -9.2627832 0 337000 -9.2627832 -9.2627832 0.0013125227 0.0017439406 0.0025599879 -0.00036636044 -9.2627832 0 337100 -9.2627832 -9.2627832 -0.0018128189 -0.00096340158 -0.0024757933 -0.0019992618 -9.2627832 0 337200 -9.2627832 -9.2627832 -0.00045994356 -0.00090990058 -1.7208371e-05 -0.00045272172 -9.2627832 0 337300 -9.2627832 -9.2627832 0.00030526565 0.00032648027 0.00026901317 0.00032030352 -9.2627832 0 337400 -9.2627832 -9.2627832 -1.69011e-07 4.673223e-06 -4.6310972e-06 -5.491588e-07 -9.2627832 0 337482 -9.2627832 -9.2627832 -4.6807034e-07 -1.8653101e-06 8.7335586e-07 -4.1225681e-07 -9.2627832 0 Loop time of 4.92846 on 1 procs for 1044 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 = -9.26255512661 -9.26278315975 -9.26278315975 Force two-norm initial, final = 0.0600899 7.04641e-09 Force max component initial, final = 0.0576107 4.94767e-09 Final line search alpha, max atom move = 1 4.94767e-09 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6524 | 4.6524 | 4.6524 | 0.0 | 94.40 Neigh | 0.0031941 | 0.0031941 | 0.0031941 | 0.0 | 0.06 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 1.38 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.04 Other | | 0.2023 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337482 -9.2599727 -9.2599727 6.1938463 -1.6632981 2.4624784 17.782359 -9.2599727 0 337500 -9.2600977 -9.2600977 -1.8976786 -2.8065037 -1.2811071 -1.6054251 -9.2600977 0 337600 -9.2601185 -9.2601185 0.22080548 0.56886696 -0.366542 0.46009148 -9.2601185 0 337700 -9.2601194 -9.2601194 0.026339886 -0.014373234 -0.021725298 0.11511819 -9.2601194 0 337800 -9.2601196 -9.2601196 0.03977275 -0.019778274 0.083928789 0.055167734 -9.2601196 0 337900 -9.2601197 -9.2601197 -0.00081436179 0.0064055012 -0.0049154757 -0.0039331109 -9.2601197 0 338000 -9.2601197 -9.2601197 -0.0015409594 -0.0010234131 -0.00063829866 -0.0029611665 -9.2601197 0 338100 -9.2601197 -9.2601197 -0.00022572955 -0.0003228273 -0.00015855574 -0.00019580559 -9.2601197 0 338131 -9.2601197 -9.2601197 -0.00058037581 -0.00089568031 -0.00028311015 -0.00056233697 -9.2601197 0 Loop time of 3.12879 on 1 procs for 649 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 = -9.25997265246 -9.26011971109 -9.26011971109 Force two-norm initial, final = 0.0487653 2.91244e-06 Force max component initial, final = 0.0471648 2.37633e-06 Final line search alpha, max atom move = 1 2.37633e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9133 | 2.9133 | 2.9133 | 0.0 | 93.11 Neigh | 0.0066197 | 0.0066197 | 0.0066197 | 0.0 | 0.21 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 0.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.04 Other | | 0.1808 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 338131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338131 -9.2581335 -9.2581335 3.9701477 -1.5730515 1.4142159 12.069279 -9.2581335 0 338200 -9.2582009 -9.2582009 0.023285707 -0.25313172 -0.16665291 0.48964175 -9.2582009 0 338300 -9.2582047 -9.2582047 -0.47446603 -0.49730295 -0.47574613 -0.450349 -9.2582047 0 338400 -9.2582064 -9.2582064 0.22722455 0.35670614 0.35367715 -0.02870964 -9.2582064 0 338500 -9.2582069 -9.2582069 -0.013872177 -0.011333574 -0.026736032 -0.003546925 -9.2582069 0 338600 -9.2582069 -9.2582069 0.0090204503 -0.031598509 0.0010717802 0.05758808 -9.2582069 0 338700 -9.2582069 -9.2582069 -0.024893377 -0.048684144 -0.034522717 0.0085267302 -9.2582069 0 338800 -9.2582069 -9.2582069 -0.010200144 -0.0075878448 -0.0099891723 -0.013023413 -9.2582069 0 338900 -9.2582069 -9.2582069 -0.0012846563 -0.001549552 -0.0012629684 -0.0010414483 -9.2582069 0 339000 -9.2582069 -9.2582069 -0.0024433703 -0.0011826167 -0.0016811345 -0.0044663598 -9.2582069 0 339100 -9.2582069 -9.2582069 -0.00048096339 -0.00043227996 -0.00039688141 -0.00061372879 -9.2582069 0 339200 -9.2582069 -9.2582069 -0.0031072627 0.00046335282 -0.0026926606 -0.0070924802 -9.2582069 0 339300 -9.2582069 -9.2582069 -0.00017263402 0.00014745522 4.3581793e-05 -0.00070893908 -9.2582069 0 339400 -9.2582069 -9.2582069 -2.9007085e-08 -4.5770678e-08 1.9449903e-07 -2.3574961e-07 -9.2582069 0 339413 -9.2582069 -9.2582069 -2.2714363e-08 2.3829378e-08 -7.3842359e-09 -8.458823e-08 -9.2582069 0 Loop time of 4.68684 on 1 procs for 1282 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 = -9.25813354068 -9.2582069386 -9.2582069386 Force two-norm initial, final = 0.0331915 4.39187e-10 Force max component initial, final = 0.0320201 2.24416e-10 Final line search alpha, max atom move = 1 2.24416e-10 Iterations, force evaluations = 1282 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4302 | 4.4302 | 4.4302 | 0.0 | 94.53 Neigh | 0.0048561 | 0.0048561 | 0.0048561 | 0.0 | 0.10 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 1.00 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.01 Modify | 0.017099 | 0.017099 | 0.017099 | 0.0 | 0.36 Other | | 0.1875 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339413 -9.2570402 -9.2570402 1.7464853 -1.3806541 0.3017424 6.3183677 -9.2570402 0 339500 -9.2570624 -9.2570624 -0.18255586 0.0095811224 -0.032284515 -0.52496419 -9.2570624 0 339600 -9.257063 -9.257063 -0.091797549 -0.14048517 -0.16943687 0.034529388 -9.257063 0 339700 -9.2570631 -9.2570631 -0.036350029 -0.14558274 -0.020750584 0.057283238 -9.2570631 0 339800 -9.2570632 -9.2570632 1.372631e-05 -0.00052828241 0.00085699871 -0.00028753737 -9.2570632 0 339900 -9.2570632 -9.2570632 -0.0035406188 -0.0043518135 -0.0020484405 -0.0042216025 -9.2570632 0 339970 -9.2570632 -9.2570632 -0.0013496155 -0.0014971902 -0.0026563099 0.00010465362 -9.2570632 0 Loop time of 1.51466 on 1 procs for 557 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25704023134 -9.25706323972 -9.25706323972 Force two-norm initial, final = 0.0176122 8.11632e-06 Force max component initial, final = 0.0167661 7.04921e-06 Final line search alpha, max atom move = 1 7.04921e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 92.47 Neigh | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.12 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 2.03 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.08043 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339970 -9.2566591 -9.2566591 0.82761955 -0.31137936 0.26824293 2.5259951 -9.2566591 0 340000 -9.2566623 -9.2566623 0.0017518228 -0.044756928 0.048449011 0.0015633855 -9.2566623 0 340100 -9.2566624 -9.2566624 -0.0029838225 -0.0066376721 -0.013063429 0.010749634 -9.2566624 0 340200 -9.2566624 -9.2566624 -0.00071723391 -0.00052935215 4.0102376e-05 -0.001662452 -9.2566624 0 340300 -9.2566624 -9.2566624 0.00031490933 0.00042028231 0.00029594379 0.0002285019 -9.2566624 0 340397 -9.2566624 -9.2566624 -8.1468031e-06 -8.1578257e-06 -1.3430263e-06 -1.4939557e-05 -9.2566624 0 Loop time of 1.93425 on 1 procs for 427 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 = -9.25665910178 -9.25666238071 -9.25666238071 Force two-norm initial, final = 0.00693469 5.69895e-08 Force max component initial, final = 0.0067034 3.96461e-08 Final line search alpha, max atom move = 1 3.96461e-08 Iterations, force evaluations = 427 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8011 | 1.8011 | 1.8011 | 0.0 | 93.11 Neigh | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.05 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 0.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1143 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340397 -9.2569894 -9.2569894 -0.67331768 0.2995794 -0.24514578 -2.0743867 -9.2569894 0 340400 -9.2569896 -9.2569896 0.698646 -0.71985488 0.93428185 1.881511 -9.2569896 0 340500 -9.2569916 -9.2569916 -0.0021916713 -0.0012305165 -0.0022925871 -0.0030519103 -9.2569916 0 340600 -9.2569916 -9.2569916 -0.00015430755 -0.00039701807 -1.2480005e-05 -5.342458e-05 -9.2569916 0 340624 -9.2569916 -9.2569916 0.0011098184 0.0017433553 -0.00024244847 0.0018285485 -9.2569916 0 Loop time of 0.972012 on 1 procs for 227 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25698937081 -9.25699160448 -9.25699160448 Force two-norm initial, final = 0.00571561 6.77294e-06 Force max component initial, final = 0.00550515 4.85273e-06 Final line search alpha, max atom move = 1 4.85273e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89635 | 0.89635 | 0.89635 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 2.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.04 Other | | 0.05468 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340624 -9.2580292 -9.2580292 -2.1330136 0.88708306 -0.74814505 -6.5379789 -9.2580292 0 340700 -9.2580513 -9.2580513 0.0056958316 0.18794972 -0.1056744 -0.06518782 -9.2580513 0 340800 -9.2580519 -9.2580519 0.0025555002 0.037251141 0.00048866615 -0.030073306 -9.2580519 0 340900 -9.2580519 -9.2580519 0.009595424 0.01886571 -0.014797292 0.024717854 -9.2580519 0 341000 -9.2580519 -9.2580519 0.0051061916 0.0050610937 0.0059902016 0.0042672795 -9.2580519 0 341100 -9.2580519 -9.2580519 -0.0019148648 -0.00023087833 -0.0023111089 -0.0032026072 -9.2580519 0 341200 -9.2580519 -9.2580519 1.8077624e-05 1.7249721e-05 1.2813257e-05 2.4169892e-05 -9.2580519 0 341273 -9.2580519 -9.2580519 -8.577462e-06 4.722564e-06 -5.7902603e-05 2.7447653e-05 -9.2580519 0 Loop time of 2.12474 on 1 procs for 649 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 = -9.25802919537 -9.25805188358 -9.25805188358 Force two-norm initial, final = 0.0179885 1.70666e-07 Force max component initial, final = 0.0173504 1.53647e-07 Final line search alpha, max atom move = 1 1.53647e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9686 | 1.9686 | 1.9686 | 0.0 | 92.65 Neigh | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.09 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 1.02 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.05 Other | | 0.1314 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341273 -9.2597813 -9.2597813 -3.5465597 1.4396016 -1.2428428 -10.836438 -9.2597813 0 341300 -9.2598402 -9.2598402 -0.14648021 0.019016875 -1.7929133 1.3344558 -9.2598402 0 341400 -9.2598448 -9.2598448 -0.047865815 -0.0896375 -0.012829598 -0.041130348 -9.2598448 0 341500 -9.2598448 -9.2598448 0.007995029 0.0061865314 0.010123978 0.0076745772 -9.2598448 0 341550 -9.2598448 -9.2598448 -0.00069800811 -0.00084120944 -0.00057229297 -0.00068052192 -9.2598448 0 Loop time of 0.698903 on 1 procs for 277 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25978126641 -9.25984483617 -9.25984483617 Force two-norm initial, final = 0.029806 3.29028e-06 Force max component initial, final = 0.0287547 2.23175e-06 Final line search alpha, max atom move = 1 2.23175e-06 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66025 | 0.66025 | 0.66025 | 0.0 | 94.47 Neigh | 0.0051813 | 0.0051813 | 0.0051813 | 0.0 | 0.74 Comm | 0.0087631 | 0.0087631 | 0.0087631 | 0.0 | 1.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.06 Other | | 0.02421 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 341550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341550 -9.2622437 -9.2622437 -4.8948708 1.9534111 -1.733343 -14.90468 -9.2622437 0 341600 -9.2623599 -9.2623599 0.087763745 -0.040660796 0.39719669 -0.093244662 -9.2623599 0 341700 -9.2623664 -9.2623664 0.017341479 0.031259564 -0.012777042 0.033541916 -9.2623664 0 341800 -9.2623665 -9.2623665 -0.015865948 0.016631914 -0.059446774 -0.0047829828 -9.2623665 0 341900 -9.2623665 -9.2623665 -0.00044493632 -0.00019466991 -0.00096622588 -0.00017391318 -9.2623665 0 342000 -9.2623665 -9.2623665 -0.00066793779 -0.001455525 0.00043058742 -0.00097887578 -9.2623665 0 342100 -9.2623665 -9.2623665 -0.00064146995 -0.00078759895 -0.00060760715 -0.00052920373 -9.2623665 0 342200 -9.2623665 -9.2623665 9.3589524e-06 -0.00065398268 0.00055048 0.00013157954 -9.2623665 0 342254 -9.2623665 -9.2623665 4.674616e-06 -2.9500869e-05 3.1440757e-05 1.208396e-05 -9.2623665 0 Loop time of 2.14335 on 1 procs for 704 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 = -9.2622436731 -9.26236648666 -9.26236648666 Force two-norm initial, final = 0.0409949 2.57631e-07 Force max component initial, final = 0.0395433 8.33976e-08 Final line search alpha, max atom move = 0.5 4.16988e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0244 | 2.0244 | 2.0244 | 0.0 | 94.45 Neigh | 0.0054307 | 0.0054307 | 0.0054307 | 0.0 | 0.25 Comm | 0.023738 | 0.023738 | 0.023738 | 0.0 | 1.11 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.05 Other | | 0.08837 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342254 -9.2654246 -9.2654246 -5.8494146 2.8147985 -2.4748796 -17.888163 -9.2654246 0 342300 -9.2656072 -9.2656072 -0.072378875 0.49465746 -0.35143362 -0.36036047 -9.2656072 0 342400 -9.2656134 -9.2656134 -0.16606491 -0.15409261 -0.49476954 0.15066741 -9.2656134 0 342500 -9.2656145 -9.2656145 0.20155925 0.17806779 0.30852684 0.11808312 -9.2656145 0 342600 -9.2656153 -9.2656153 -0.11694284 -0.16021955 -0.26073383 0.070124865 -9.2656153 0 342700 -9.2656161 -9.2656161 0.027361996 0.037419294 0.0075425869 0.037124106 -9.2656161 0 342800 -9.2656161 -9.2656161 0.00042412624 0.001039097 0.0003102461 -7.6964352e-05 -9.2656161 0 342804 -9.2656161 -9.2656161 -0.00049101621 -0.00075418392 3.6329271e-06 -0.00072249763 -9.2656161 0 Loop time of 1.97963 on 1 procs for 550 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 = -9.26542464743 -9.26561606917 -9.26561606917 Force two-norm initial, final = 0.0495776 3.95153e-06 Force max component initial, final = 0.0474478 1.99975e-06 Final line search alpha, max atom move = 1 1.99975e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 91.24 Neigh | 0.0068769 | 0.0068769 | 0.0068769 | 0.0 | 0.35 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 2.30 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.06 Other | | 0.1195 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 342804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342804 -9.2693048 -9.2693048 -6.973724 3.32773 -2.5086825 -21.74022 -9.2693048 0 342900 -9.2695813 -9.2695813 0.020860156 -0.10756797 -0.028589323 0.19873776 -9.2695813 0 343000 -9.2695815 -9.2695815 0.06652328 0.087510338 0.026004847 0.086054656 -9.2695815 0 343100 -9.2695815 -9.2695815 0.0016955197 0.0030906911 0.0030001242 -0.0010042563 -9.2695815 0 343159 -9.2695815 -9.2695815 -3.3834054e-07 -4.243572e-07 -8.1395817e-07 2.2329374e-07 -9.2695815 0 Loop time of 1.57877 on 1 procs for 355 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26930479615 -9.26958149313 -9.26958149313 Force two-norm initial, final = 0.0599629 2.16923e-07 Force max component initial, final = 0.0576488 4.17915e-08 Final line search alpha, max atom move = 0.5 2.08958e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 93.80 Neigh | 0.0074217 | 0.0074217 | 0.0074217 | 0.0 | 0.47 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 0.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.03 Other | | 0.07838 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 343159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343159 -9.2737399 -9.2737399 -8.7366161 2.1059211 -3.2151359 -25.100634 -9.2737399 0 343200 -9.2740749 -9.2740749 0.18106595 0.14792639 0.21604903 0.17922245 -9.2740749 0 343300 -9.2740972 -9.2740972 -0.0067109634 -0.032151927 -0.031424557 0.043443593 -9.2740972 0 343400 -9.2740973 -9.2740973 0.013405973 -0.012241613 0.026889365 0.025570167 -9.2740973 0 343500 -9.2740973 -9.2740973 0.0050140105 0.0089890675 0.0028365866 0.0032163773 -9.2740973 0 343600 -9.2740973 -9.2740973 -0.0010692593 -0.00051798716 -0.0020937382 -0.0005960526 -9.2740973 0 343700 -9.2740973 -9.2740973 -0.00040596857 -6.3877571e-05 -0.00055479326 -0.00059923489 -9.2740973 0 343800 -9.2740973 -9.2740973 -4.8153493e-06 9.8341874e-05 -4.5331435e-05 -6.7456487e-05 -9.2740973 0 343814 -9.2740973 -9.2740973 0.00023482753 0.00039497046 0.00018613356 0.00012337858 -9.2740973 0 Loop time of 2.84091 on 1 procs for 655 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27373992154 -9.27409726646 -9.27409726646 Force two-norm initial, final = 0.0687318 1.20885e-06 Force max component initial, final = 0.0665364 1.04649e-06 Final line search alpha, max atom move = 1 1.04649e-06 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6925 | 2.6925 | 2.6925 | 0.0 | 94.78 Neigh | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.85 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.76 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.1013 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 343814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343814 -9.2784932 -9.2784932 -8.459464 3.2913202 -3.5403732 -25.129339 -9.2784932 0 343900 -9.2788645 -9.2788645 0.93190571 1.3730432 0.57725496 0.84541896 -9.2788645 0 344000 -9.2788694 -9.2788694 -0.0087491027 0.064219663 -0.035646205 -0.054820766 -9.2788694 0 344100 -9.2788696 -9.2788696 -0.035351702 0.0034130367 -0.052820062 -0.05664808 -9.2788696 0 344200 -9.2788696 -9.2788696 -0.010561386 0.0086732989 -0.011938622 -0.028418836 -9.2788696 0 344300 -9.2788697 -9.2788697 0.0048718232 0.036683907 -0.031477325 0.0094088877 -9.2788697 0 344400 -9.2788697 -9.2788697 0.0009596297 -0.0053628883 0.0080455978 0.00019617962 -9.2788697 0 344500 -9.2788697 -9.2788697 0.0052735192 0.0033842751 0.0070054558 0.0054308267 -9.2788697 0 344600 -9.2788697 -9.2788697 0.0011045763 0.00072976002 0.00090911857 0.0016748504 -9.2788697 0 344700 -9.2788697 -9.2788697 0.00031297838 -0.00023643306 -6.5056395e-06 0.0011818738 -9.2788697 0 344800 -9.2788697 -9.2788697 -2.9894226e-05 -0.00017544538 -0.00016241706 0.00024817976 -9.2788697 0 344871 -9.2788697 -9.2788697 2.1132418e-08 3.3997845e-07 -2.3582583e-07 -4.0755366e-08 -9.2788697 0 Loop time of 4.10182 on 1 procs for 1057 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 = -9.27849322232 -9.27886966063 -9.27886966063 Force two-norm initial, final = 0.0693245 4.52494e-08 Force max component initial, final = 0.0665865 1.04762e-08 Final line search alpha, max atom move = 0.5 5.2381e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7894 | 3.7894 | 3.7894 | 0.0 | 92.38 Neigh | 0.0089123 | 0.0089123 | 0.0089123 | 0.0 | 0.22 Comm | 0.04742 | 0.04742 | 0.04742 | 0.0 | 1.16 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.018544 | 0.018544 | 0.018544 | 0.0 | 0.45 Other | | 0.2372 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 344871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344871 -9.2830824 -9.2830824 -8.3072847 2.512587 -3.6917357 -23.742706 -9.2830824 0 344900 -9.283395 -9.283395 0.58325148 0.94886131 0.98861845 -0.18772533 -9.283395 0 345000 -9.2834221 -9.2834221 0.05859605 -0.23752524 -0.11057512 0.52388851 -9.2834221 0 345100 -9.2834223 -9.2834223 -0.027470258 0.066510922 0.026025429 -0.17494712 -9.2834223 0 345200 -9.2834223 -9.2834223 -0.0039882519 0.0043593548 -0.015255405 -0.0010687052 -9.2834223 0 345300 -9.2834223 -9.2834223 0.0067010589 0.0064354464 0.0074427578 0.0062249726 -9.2834223 0 345400 -9.2834223 -9.2834223 -2.7247205e-05 0.0016987073 -0.0012128167 -0.00056763222 -9.2834223 0 345500 -9.2834223 -9.2834223 -0.001042028 -0.0014730363 -0.00097721539 -0.0006758323 -9.2834223 0 345583 -9.2834223 -9.2834223 -7.5928568e-06 -6.1152321e-06 -6.124659e-06 -1.0538679e-05 -9.2834223 0 Loop time of 2.00535 on 1 procs for 712 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2830823539 -9.28342230712 -9.28342230712 Force two-norm initial, final = 0.065459 3.60357e-07 Force max component initial, final = 0.0628887 6.82266e-08 Final line search alpha, max atom move = 0.5 3.41133e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8581 | 1.8581 | 1.8581 | 0.0 | 92.66 Neigh | 0.0091755 | 0.0091755 | 0.0091755 | 0.0 | 0.46 Comm | 0.042969 | 0.042969 | 0.042969 | 0.0 | 2.14 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.0938 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 345583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345583 -9.2868033 -9.2868033 -6.3522208 3.2480232 -3.5230286 -18.781657 -9.2868033 0 345600 -9.286987 -9.286987 -0.24772795 -0.56875747 -0.38663412 0.21220773 -9.286987 0 345700 -9.2870115 -9.2870115 0.092541527 0.097739535 0.33445444 -0.1545694 -9.2870115 0 345800 -9.2870142 -9.2870142 -0.018233132 -0.11616724 0.039310809 0.022157037 -9.2870142 0 345900 -9.2870157 -9.2870157 0.23646714 0.29408813 0.34642232 0.068890972 -9.2870157 0 346000 -9.2870166 -9.2870166 -0.0037696613 -0.0032643841 0.0068060526 -0.014850652 -9.2870166 0 346100 -9.2870166 -9.2870166 -0.001701661 -0.0026317087 -0.00079538379 -0.0016778905 -9.2870166 0 346200 -9.2870166 -9.2870166 -7.5731911e-05 -8.1324795e-05 7.110568e-06 -0.0001529815 -9.2870166 0 346289 -9.2870166 -9.2870166 -1.8155139e-07 -1.752491e-07 -1.7979844e-07 -1.8960662e-07 -9.2870166 0 Loop time of 3.23676 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 = -9.28680325405 -9.28701661542 -9.28701661542 Force two-norm initial, final = 0.0524945 2.46457e-08 Force max component initial, final = 0.0497305 4.29865e-09 Final line search alpha, max atom move = 0.5 2.14932e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9851 | 2.9851 | 2.9851 | 0.0 | 92.22 Neigh | 0.033509 | 0.033509 | 0.033509 | 0.0 | 1.04 Comm | 0.045404 | 0.045404 | 0.045404 | 0.0 | 1.40 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.05 Other | | 0.1707 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 346289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346289 -9.2888046 -9.2888046 -3.2950436 3.1074514 -3.114983 -9.8775992 -9.2888046 0 346300 -9.2888528 -9.2888528 0.59433459 0.84363408 0.68712756 0.25224212 -9.2888528 0 346400 -9.288863 -9.288863 0.10915753 0.090904104 0.15999761 0.076570872 -9.288863 0 346500 -9.2888631 -9.2888631 8.2267214e-05 0.00038771613 0.00229007 -0.0024309845 -9.2888631 0 346600 -9.2888631 -9.2888631 -6.006713e-06 -6.915294e-06 -6.6521448e-06 -4.4527002e-06 -9.2888631 0 346700 -9.2888631 -9.2888631 1.0193961e-06 4.3339894e-06 1.0290366e-06 -2.3048378e-06 -9.2888631 0 346800 -9.2888631 -9.2888631 8.3107134e-08 1.110687e-07 1.3859411e-07 -3.4140811e-10 -9.2888631 0 346873 -9.2888631 -9.2888631 1.2890296e-08 3.2534671e-08 2.2629828e-08 -1.6493611e-08 -9.2888631 0 Loop time of 2.56016 on 1 procs for 584 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 = -9.28880461963 -9.2888630901 -9.2888630901 Force two-norm initial, final = 0.0292137 1.18059e-10 Force max component initial, final = 0.0261473 8.61013e-11 Final line search alpha, max atom move = 1 8.61013e-11 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3694 | 2.3694 | 2.3694 | 0.0 | 92.55 Neigh | 0.0034564 | 0.0034564 | 0.0034564 | 0.0 | 0.14 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 1.48 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.05 Other | | 0.1479 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 346873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346873 -9.2883923 -9.2883923 0.98867701 1.5835578 -1.209572 2.5920452 -9.2883923 0 346900 -9.288396 -9.288396 -0.49805238 -0.80595269 -0.53883612 -0.14936832 -9.288396 0 347000 -9.2883962 -9.2883962 0.0082076727 0.0086389925 0.0090409095 0.0069431161 -9.2883962 0 347100 -9.2883962 -9.2883962 -0.0028992692 0.010916408 -0.0047682156 -0.014846 -9.2883962 0 347200 -9.2883962 -9.2883962 -0.0032155684 -0.005092065 -0.0021818824 -0.0023727577 -9.2883962 0 347252 -9.2883962 -9.2883962 -6.7252217e-06 -1.6236281e-05 8.3161058e-06 -1.225549e-05 -9.2883962 0 Loop time of 1.72082 on 1 procs for 379 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28839225367 -9.28839621353 -9.28839621353 Force two-norm initial, final = 0.0087942 8.6425e-08 Force max component initial, final = 0.00686059 4.29744e-08 Final line search alpha, max atom move = 0.5 2.14872e-08 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6142 | 1.6142 | 1.6142 | 0.0 | 93.80 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Comm | 0.061741 | 0.061741 | 0.061741 | 0.0 | 3.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.0433 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347252 -9.2853985 -9.2853985 5.6860667 1.3907478 -0.65339557 16.320848 -9.2853985 0 347300 -9.2855376 -9.2855376 0.45987005 0.94392061 0.69195682 -0.25626728 -9.2855376 0 347400 -9.2855409 -9.2855409 0.015829727 0.014649452 0.013048686 0.019791045 -9.2855409 0 347500 -9.285541 -9.285541 0.0080404484 0.0068336093 0.012165634 0.0051221018 -9.285541 0 347600 -9.285541 -9.285541 0.00022620764 0.00017344214 -5.9736497e-05 0.00056491729 -9.285541 0 347627 -9.285541 -9.285541 -1.5222371e-06 -4.7119818e-08 -8.6619073e-06 4.1423159e-06 -9.285541 0 Loop time of 1.6404 on 1 procs for 375 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 = -9.28539847015 -9.28554097378 -9.28554097378 Force two-norm initial, final = 0.0444607 1.73913e-07 Force max component initial, final = 0.0431994 3.25669e-08 Final line search alpha, max atom move = 0.5 1.62834e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.546 | 1.546 | 1.546 | 0.0 | 94.24 Neigh | 0.0048497 | 0.0048497 | 0.0048497 | 0.0 | 0.30 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 1.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.06643 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 347627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347627 -9.280484 -9.280484 9.2281059 0.92531626 -0.30658425 27.065586 -9.280484 0 347700 -9.2808714 -9.2808714 -0.19426688 -0.12014625 -0.22057411 -0.24208027 -9.2808714 0 347800 -9.2808731 -9.2808731 0.055171667 -0.18510538 0.11503302 0.23558736 -9.2808731 0 347900 -9.2808731 -9.2808731 0.011791465 0.02865073 -0.0091761403 0.015899806 -9.2808731 0 347977 -9.2808731 -9.2808731 -0.00088360159 -0.0013715264 -7.5404154e-05 -0.0012038743 -9.2808731 0 Loop time of 1.52313 on 1 procs for 350 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28048404413 -9.28087311775 -9.28087311775 Force two-norm initial, final = 0.0735379 5.19946e-06 Force max component initial, final = 0.0716544 3.63266e-06 Final line search alpha, max atom move = 1 3.63266e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 96.68 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 0.29 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 0.79 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.04 Other | | 0.03343 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 347977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347977 -9.2746698 -9.2746698 11.153916 -0.90650448 0.40868583 33.959567 -9.2746698 0 348000 -9.2751768 -9.2751768 0.63254575 1.685349 0.4379877 -0.22569948 -9.2751768 0 348100 -9.275247 -9.275247 0.21103295 0.31915117 0.17116756 0.14278013 -9.275247 0 348200 -9.2752472 -9.2752472 0.099022556 0.10016651 0.14143647 0.055464691 -9.2752472 0 348300 -9.2752473 -9.2752473 -0.034953492 -0.047723606 -0.051878326 -0.0052585442 -9.2752473 0 348400 -9.2752473 -9.2752473 -0.0024422193 -0.0012206676 -0.0076398546 0.0015338644 -9.2752473 0 348500 -9.2752473 -9.2752473 0.00066634684 -0.00044038053 0.00099888712 0.0014405339 -9.2752473 0 348600 -9.2752473 -9.2752473 1.8177605e-05 3.1080117e-05 2.2434353e-05 1.0183456e-06 -9.2752473 0 348688 -9.2752473 -9.2752473 -7.4846177e-09 1.4801104e-08 -6.2422547e-07 5.8697051e-07 -9.2752473 0 Loop time of 2.53229 on 1 procs for 711 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 = -9.27466975217 -9.2752472974 -9.2752472974 Force two-norm initial, final = 0.0922122 2.86781e-09 Force max component initial, final = 0.089938 1.65382e-09 Final line search alpha, max atom move = 0.5 8.26911e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3926 | 2.3926 | 2.3926 | 0.0 | 94.48 Neigh | 0.00771 | 0.00771 | 0.00771 | 0.0 | 0.30 Comm | 0.025458 | 0.025458 | 0.025458 | 0.0 | 1.01 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.05 Other | | 0.105 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 348688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348688 -9.2687388 -9.2687388 12.466845 -1.7032407 1.784178 37.319598 -9.2687388 0 348700 -9.2692707 -9.2692707 -1.4796513 -0.3989753 -2.0329796 -2.0069989 -9.2692707 0 348800 -9.2693973 -9.2693973 0.20939474 0.35402926 0.015228771 0.25892618 -9.2693973 0 348900 -9.2694001 -9.2694001 -0.077953402 -0.13519776 -0.015519233 -0.083143212 -9.2694001 0 349000 -9.2694002 -9.2694002 0.02765657 0.064771185 0.028462634 -0.010264108 -9.2694002 0 349100 -9.2694003 -9.2694003 -0.041473651 0.03176071 -0.0018105355 -0.15437113 -9.2694003 0 349200 -9.2694003 -9.2694003 -0.021273435 -0.0061668672 -0.00052210504 -0.057131333 -9.2694003 0 349300 -9.2694003 -9.2694003 -0.025435073 -0.0079560958 -0.0025128378 -0.065836287 -9.2694003 0 349400 -9.2694003 -9.2694003 -0.00081186083 -0.01201427 -0.012896647 0.022475335 -9.2694003 0 349500 -9.2694003 -9.2694003 0.00053950472 0.0042305958 -0.0019146503 -0.00069743136 -9.2694003 0 349600 -9.2694003 -9.2694003 0.0044256135 0.00030739939 0.011221008 0.0017484336 -9.2694003 0 349700 -9.2694003 -9.2694003 0.00025304167 0.0014676551 -0.0011388199 0.00043028981 -9.2694003 0 349800 -9.2694003 -9.2694003 -0.00013355237 -0.00018131982 3.684193e-05 -0.00025617922 -9.2694003 0 349871 -9.2694003 -9.2694003 8.6406147e-06 1.247067e-05 8.6453823e-06 4.8057915e-06 -9.2694003 0 Loop time of 4.06155 on 1 procs for 1183 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 = -9.26873880312 -9.2694003087 -9.2694003087 Force two-norm initial, final = 0.101399 1.00859e-07 Force max component initial, final = 0.0988798 3.30621e-08 Final line search alpha, max atom move = 1 3.30621e-08 Iterations, force evaluations = 1183 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7189 | 3.7189 | 3.7189 | 0.0 | 91.56 Neigh | 0.030235 | 0.030235 | 0.030235 | 0.0 | 0.74 Comm | 0.083129 | 0.083129 | 0.083129 | 0.0 | 2.05 Output | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.01 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.05 Other | | 0.2268 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 349871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349871 -9.263245 -9.263245 11.643484 -1.9564341 1.3803815 35.506505 -9.263245 0 349900 -9.2637869 -9.2637869 -1.0362393 -0.536093 -1.6001852 -0.97243982 -9.2637869 0 350000 -9.2638496 -9.2638496 -0.22502131 -0.19947112 -0.05126954 -0.42432326 -9.2638496 0 350100 -9.2638508 -9.2638508 -0.12367031 -0.12704117 -0.13001331 -0.11395644 -9.2638508 0 350200 -9.2638508 -9.2638508 0.0074258372 0.010915609 -0.0040686816 0.015430584 -9.2638508 0 350292 -9.2638508 -9.2638508 -0.00015585118 0.00051437025 0.00015703126 -0.001138955 -9.2638508 0 Loop time of 1.5218 on 1 procs for 421 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26324501121 -9.26385079802 -9.26385079802 Force two-norm initial, final = 0.0965484 3.43472e-06 Force max component initial, final = 0.0941238 3.01915e-06 Final line search alpha, max atom move = 1 3.01915e-06 Iterations, force evaluations = 421 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 94.73 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 0.67 Comm | 0.016322 | 0.016322 | 0.016322 | 0.0 | 1.07 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.05275 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 350292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350292 -9.2583592 -9.2583592 9.8777536 -3.0869843 0.54686869 32.173376 -9.2583592 0 350300 -9.2586936 -9.2586936 -0.45923579 3.8336271 0.0019033922 -5.2132378 -9.2586936 0 350400 -9.2588542 -9.2588542 -0.60570065 -0.90610147 -0.081591063 -0.82940942 -9.2588542 0 350500 -9.2588562 -9.2588562 0.058008759 0.050951515 0.095319027 0.027755734 -9.2588562 0 350600 -9.2588563 -9.2588563 0.0066420412 0.039987624 -0.064178302 0.044116802 -9.2588563 0 350700 -9.2588564 -9.2588564 -0.022185931 -0.016694506 -0.010813492 -0.039049794 -9.2588564 0 350800 -9.2588564 -9.2588564 -0.00041239164 0.0061182527 -0.0048837394 -0.0024716882 -9.2588564 0 350900 -9.2588564 -9.2588564 0.00028151661 0.00058614302 0.0017546069 -0.0014962001 -9.2588564 0 351000 -9.2588564 -9.2588564 0.00073168901 0.00042970283 -0.00040687832 0.0021722425 -9.2588564 0 351100 -9.2588564 -9.2588564 4.1943097e-05 9.6697775e-06 -1.2686773e-05 0.00012884628 -9.2588564 0 351200 -9.2588564 -9.2588564 2.0581034e-08 1.2904892e-08 1.9813837e-08 2.9024374e-08 -9.2588564 0 351300 -9.2588564 -9.2588564 1.644737e-09 2.5180784e-09 4.0506428e-09 -1.6345102e-09 -9.2588564 0 351400 -9.2588564 -9.2588564 -1.0359072e-11 -1.8446217e-11 1.5028661e-10 -1.6291761e-10 -9.2588564 0 351408 -9.2588564 -9.2588564 -1.7950919e-11 1.3234788e-11 -1.2454735e-10 5.7459807e-11 -9.2588564 0 Loop time of 3.83004 on 1 procs for 1116 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 = -9.25835920964 -9.25885637234 -9.25885637234 Force two-norm initial, final = 0.0876888 3.77629e-13 Force max component initial, final = 0.0853295 3.30448e-13 Final line search alpha, max atom move = 1 3.30448e-13 Iterations, force evaluations = 1116 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5893 | 3.5893 | 3.5893 | 0.0 | 93.71 Neigh | 0.0065558 | 0.0065558 | 0.0065558 | 0.0 | 0.17 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 1.09 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.01 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.06 Other | | 0.1899 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351408 -9.2542002 -9.2542002 9.3298055 -2.0257774 1.0543691 28.960825 -9.2542002 0 351500 -9.2545899 -9.2545899 -0.35046563 -0.60872979 -0.26502121 -0.17764589 -9.2545899 0 351600 -9.2545927 -9.2545927 -0.038992539 -0.30742068 -0.029505217 0.21994828 -9.2545927 0 351700 -9.2545934 -9.2545934 -0.10524064 -0.25258841 -0.12706415 0.063930654 -9.2545934 0 351800 -9.2545945 -9.2545945 0.12506216 0.12834336 0.11545252 0.13139061 -9.2545945 0 351900 -9.2545945 -9.2545945 -0.0060493022 -0.0033840815 -0.024229975 0.0094661503 -9.2545945 0 352000 -9.2545945 -9.2545945 -0.0026314285 -0.0020179133 0.0027221179 -0.0085984901 -9.2545945 0 352100 -9.2545945 -9.2545945 0.0010147943 0.001296803 0.00047231162 0.0012752683 -9.2545945 0 352200 -9.2545945 -9.2545945 9.092486e-05 0.00010054597 -4.7072139e-07 0.00017269933 -9.2545945 0 352224 -9.2545945 -9.2545945 -4.3054578e-05 -3.6916114e-05 -7.5991173e-05 -1.6256447e-05 -9.2545945 0 Loop time of 2.5483 on 1 procs for 816 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 = -9.25420020585 -9.25459453254 -9.25459453254 Force two-norm initial, final = 0.0787378 2.36166e-07 Force max component initial, final = 0.0768426 2.01705e-07 Final line search alpha, max atom move = 1 2.01705e-07 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3843 | 2.3843 | 2.3843 | 0.0 | 93.56 Neigh | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.18 Comm | 0.055125 | 0.055125 | 0.055125 | 0.0 | 2.16 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.06 Other | | 0.1024 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 352224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352224 -9.2507896 -9.2507896 7.093488 -2.2457369 0.30392136 23.22228 -9.2507896 0 352300 -9.2510474 -9.2510474 0.17328948 0.2391803 0.15313948 0.12754867 -9.2510474 0 352400 -9.2510539 -9.2510539 -0.23382548 -0.18115015 -0.18812909 -0.33219719 -9.2510539 0 352500 -9.2510546 -9.2510546 0.0073104664 0.015092773 0.015710676 -0.0088720502 -9.2510546 0 352600 -9.2510546 -9.2510546 -0.0023849491 -0.0076165358 0.01295419 -0.012492501 -9.2510546 0 352700 -9.2510546 -9.2510546 -0.0017795777 -0.007805721 0.0037862393 -0.0013192515 -9.2510546 0 352800 -9.2510546 -9.2510546 -2.0631518e-05 -0.00029536561 7.6902082e-05 0.00015656897 -9.2510546 0 352900 -9.2510546 -9.2510546 -8.2239795e-06 -8.1953437e-05 -3.8383981e-05 9.566548e-05 -9.2510546 0 352930 -9.2510546 -9.2510546 -2.6585238e-09 -1.3885742e-08 -2.1524045e-09 8.0625755e-09 -9.2510546 0 Loop time of 2.59765 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 = -9.25078956796 -9.25105460192 -9.25105460192 Force two-norm initial, final = 0.0633102 6.51995e-09 Force max component initial, final = 0.0616423 1.37612e-09 Final line search alpha, max atom move = 0.5 6.88061e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4572 | 2.4572 | 2.4572 | 0.0 | 94.59 Neigh | 0.0069971 | 0.0069971 | 0.0069971 | 0.0 | 0.27 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 0.95 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.05 Other | | 0.1072 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 352930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352930 -9.2480762 -9.2480762 4.8586009 -2.4006689 -0.38680103 17.363273 -9.2480762 0 353000 -9.2482353 -9.2482353 0.22165127 1.2704735 0.73061769 -1.3361374 -9.2482353 0 353100 -9.2482379 -9.2482379 0.012501562 -0.012452542 0.016604728 0.033352501 -9.2482379 0 353200 -9.2482379 -9.2482379 0.011776254 -0.025900809 0.030350124 0.030879448 -9.2482379 0 353300 -9.2482379 -9.2482379 -0.00046129615 -0.0017177893 0.0025455234 -0.0022116225 -9.2482379 0 353345 -9.2482379 -9.2482379 -8.3202844e-06 -8.4756417e-06 -1.6093861e-06 -1.4875826e-05 -9.2482379 0 Loop time of 1.11872 on 1 procs for 415 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24807615694 -9.24823791078 -9.24823791078 Force two-norm initial, final = 0.0476596 8.68515e-08 Force max component initial, final = 0.0461056 3.95e-08 Final line search alpha, max atom move = 1 3.95e-08 Iterations, force evaluations = 415 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 93.76 Neigh | 0.0071969 | 0.0071969 | 0.0071969 | 0.0 | 0.64 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.32 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.04705 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 353345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353345 -9.2460683 -9.2460683 3.893328 -1.9220369 0.23194709 13.370074 -9.2460683 0 353400 -9.2461578 -9.2461578 0.25832639 0.22420448 0.081823695 0.46895099 -9.2461578 0 353500 -9.2461594 -9.2461594 0.14743939 0.12452006 0.26607132 0.051726776 -9.2461594 0 353600 -9.2461597 -9.2461597 0.056671917 0.025787389 0.059595322 0.08463304 -9.2461597 0 353700 -9.2461599 -9.2461599 0.022206102 -0.014584322 0.026374222 0.054828406 -9.2461599 0 353800 -9.24616 -9.24616 -0.00398121 -0.0056852957 -0.01220536 0.0059470252 -9.24616 0 353900 -9.24616 -9.24616 -0.00024393809 0.001105402 -0.0014888123 -0.0003484039 -9.24616 0 354000 -9.24616 -9.24616 -4.5587446e-05 0.00018061754 0.0001470435 -0.00046442338 -9.24616 0 354061 -9.24616 -9.24616 3.0753794e-05 4.7157229e-06 5.9386588e-05 2.8159071e-05 -9.24616 0 Loop time of 2.55691 on 1 procs for 716 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24606831647 -9.24615999191 -9.24615999191 Force two-norm initial, final = 0.0366813 2.18128e-07 Force max component initial, final = 0.0355113 1.5776e-07 Final line search alpha, max atom move = 0.5 7.88798e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.345 | 2.345 | 2.345 | 0.0 | 91.71 Neigh | 0.0035481 | 0.0035481 | 0.0035481 | 0.0 | 0.14 Comm | 0.050178 | 0.050178 | 0.050178 | 0.0 | 1.96 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.05 Other | | 0.1567 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 354061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354061 -9.2447379 -9.2447379 2.987092 -0.9662231 0.43393729 9.4935617 -9.2447379 0 354100 -9.2447793 -9.2447793 -0.61365146 -1.0783982 -0.049964096 -0.71259211 -9.2447793 0 354200 -9.244781 -9.244781 0.11447464 0.1698811 0.14228695 0.031255877 -9.244781 0 354300 -9.2447812 -9.2447812 0.072657257 0.054967285 0.046349305 0.11665518 -9.2447812 0 354400 -9.2447814 -9.2447814 0.052374868 0.057176205 0.087022049 0.012926351 -9.2447814 0 354500 -9.2447818 -9.2447818 0.003657613 0.00037202428 -0.00077727304 0.011378088 -9.2447818 0 354600 -9.2447818 -9.2447818 0.00027002802 -0.0002223428 0.00048438992 0.00054803695 -9.2447818 0 354700 -9.2447818 -9.2447818 0.00014038783 -7.3672483e-05 0.0004354103 5.9425682e-05 -9.2447818 0 354738 -9.2447818 -9.2447818 0.00022353087 0.00030892283 0.00036247324 -8.0344747e-07 -9.2447818 0 Loop time of 2.86028 on 1 procs for 677 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24473786545 -9.24478181297 -9.24478181297 Force two-norm initial, final = 0.0258882 1.55579e-06 Force max component initial, final = 0.0252199 9.63043e-07 Final line search alpha, max atom move = 1 9.63043e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6697 | 2.6697 | 2.6697 | 0.0 | 93.34 Neigh | 0.0030084 | 0.0030084 | 0.0030084 | 0.0 | 0.11 Comm | 0.051619 | 0.051619 | 0.051619 | 0.0 | 1.80 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.04 Other | | 0.1344 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354738 -9.2440729 -9.2440729 1.4996262 -0.47895952 0.20493332 4.7729049 -9.2440729 0 354800 -9.2440836 -9.2440836 -0.059998209 -0.25194715 0.13940031 -0.06744779 -9.2440836 0 354900 -9.2440842 -9.2440842 -0.011141933 0.023220327 -0.04334351 -0.013302616 -9.2440842 0 355000 -9.2440842 -9.2440842 -0.0086969713 -0.0068496345 -0.015315699 -0.00392558 -9.2440842 0 355100 -9.2440842 -9.2440842 -0.0032249324 -0.0063095433 -0.0010640975 -0.0023011565 -9.2440842 0 355200 -9.2440842 -9.2440842 7.54923e-06 1.8499241e-05 -8.8303072e-06 1.2978756e-05 -9.2440842 0 355215 -9.2440842 -9.2440842 -2.530861e-05 -5.3642137e-05 0.00023060805 -0.00025289174 -9.2440842 0 Loop time of 0.992706 on 1 procs for 477 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24407292594 -9.24408422887 -9.24408422887 Force two-norm initial, final = 0.0130125 9.217e-07 Force max component initial, final = 0.0126811 6.71908e-07 Final line search alpha, max atom move = 1 6.71908e-07 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93193 | 0.93193 | 0.93193 | 0.0 | 93.88 Neigh | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.22 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 1.54 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.07 Other | | 0.0423 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355215 -9.2440586 -9.2440586 0.058330193 0.008020087 -0.016123777 0.18309427 -9.2440586 0 355300 -9.2440586 -9.2440586 0.00092376968 0.0060998027 0.00025546224 -0.0035839559 -9.2440586 0 355400 -9.2440586 -9.2440586 0.00013249653 -0.00019603085 -0.00024819916 0.00084171959 -9.2440586 0 355467 -9.2440586 -9.2440586 0.00013010551 0.00030518863 -3.9970752e-05 0.00012509867 -9.2440586 0 Loop time of 0.956613 on 1 procs for 252 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2440585849 -9.24405860264 -9.24405860264 Force two-norm initial, final = 0.000499352 8.90453e-07 Force max component initial, final = 0.000486498 8.10916e-07 Final line search alpha, max atom move = 1 8.10916e-07 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87307 | 0.87307 | 0.87307 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042118 | 0.042118 | 0.042118 | 0.0 | 4.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.04087 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355467 -9.2446951 -9.2446951 -1.3443847 0.47967408 -0.23051857 -4.2823096 -9.2446951 0 355500 -9.2447038 -9.2447038 -0.01477183 0.1600918 -0.04272335 -0.16168394 -9.2447038 0 355600 -9.2447044 -9.2447044 -0.041119192 -0.012909516 -0.089262761 -0.021185299 -9.2447044 0 355700 -9.2447044 -9.2447044 0.016667713 0.026093568 0.008399722 0.01550985 -9.2447044 0 355800 -9.2447045 -9.2447045 -0.00068393247 -0.0027095397 -0.0022037089 0.0028614512 -9.2447045 0 355900 -9.2447045 -9.2447045 -0.00078297499 -0.00014906493 -0.001553291 -0.00064656908 -9.2447045 0 355922 -9.2447045 -9.2447045 -0.00029789862 -0.00033729796 -0.00028333785 -0.00027306006 -9.2447045 0 Loop time of 2.24643 on 1 procs for 455 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24469505382 -9.24470445171 -9.24470445171 Force two-norm initial, final = 0.0116933 1.51778e-06 Force max component initial, final = 0.0113785 8.96169e-07 Final line search alpha, max atom move = 1 8.96169e-07 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.057 | 2.057 | 2.057 | 0.0 | 91.57 Neigh | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.03 Comm | 0.061983 | 0.061983 | 0.061983 | 0.0 | 2.76 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.013386 | 0.013386 | 0.013386 | 0.0 | 0.60 Other | | 0.1131 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355922 -9.2459905 -9.2459905 -2.7179001 0.91948331 -0.43968474 -8.6334988 -9.2459905 0 356000 -9.2460285 -9.2460285 -0.12313278 -0.17478228 -0.20365485 0.0090387764 -9.2460285 0 356100 -9.2460291 -9.2460291 0.011531663 -0.14709698 0.099581615 0.08211035 -9.2460291 0 356200 -9.2460294 -9.2460294 -0.10819003 0.032612402 -0.19453827 -0.16264421 -9.2460294 0 356300 -9.2460295 -9.2460295 0.0053354012 -0.01241636 -0.0071356426 0.035558207 -9.2460295 0 356400 -9.2460295 -9.2460295 0.00075077846 -0.0010039884 -9.6364288e-06 0.0032659602 -9.2460295 0 356500 -9.2460295 -9.2460295 0.00025172061 0.000198375 -0.00049639028 0.0010531771 -9.2460295 0 356580 -9.2460295 -9.2460295 4.7212911e-05 -0.00026068632 -3.7665414e-05 0.00043999046 -9.2460295 0 Loop time of 3.18383 on 1 procs for 658 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 = -9.24599053518 -9.24602950475 -9.24602950475 Force two-norm initial, final = 0.0235585 1.38716e-06 Force max component initial, final = 0.0229385 1.16902e-06 Final line search alpha, max atom move = 1 1.16902e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9824 | 2.9824 | 2.9824 | 0.0 | 93.67 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.62 Comm | 0.069702 | 0.069702 | 0.069702 | 0.0 | 2.19 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.05 Other | | 0.1102 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356580 -9.2479598 -9.2479598 -4.066238 1.3142683 -0.64393437 -12.869048 -9.2479598 0 356600 -9.2480367 -9.2480367 -0.0047308375 -0.34443617 0.012094789 0.31814887 -9.2480367 0 356700 -9.2480478 -9.2480478 -0.066865821 0.063037653 0.30484427 -0.56847938 -9.2480478 0 356800 -9.2480481 -9.2480481 -0.050478282 -0.012746917 0.0011039652 -0.13979189 -9.2480481 0 356900 -9.2480482 -9.2480482 -0.019195025 -0.0121111 -0.018228855 -0.02724512 -9.2480482 0 357000 -9.2480482 -9.2480482 -0.017344589 -0.012830966 -0.017040426 -0.022162375 -9.2480482 0 357100 -9.2480482 -9.2480482 -0.000564266 0.00077463661 -0.0030776536 0.00061021902 -9.2480482 0 357200 -9.2480482 -9.2480482 8.2094359e-06 9.8259477e-06 -3.062482e-06 1.7864842e-05 -9.2480482 0 357286 -9.2480482 -9.2480482 1.6210852e-09 2.3849321e-09 1.7497144e-08 -1.5018821e-08 -9.2480482 0 Loop time of 3.49405 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 = -9.24795978568 -9.24804818632 -9.24804818632 Force two-norm initial, final = 0.0350999 3.29657e-09 Force max component initial, final = 0.0341874 1.04521e-09 Final line search alpha, max atom move = 0.5 5.22604e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1769 | 3.1769 | 3.1769 | 0.0 | 90.92 Neigh | 0.0032785 | 0.0032785 | 0.0032785 | 0.0 | 0.09 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 1.86 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.04 Other | | 0.2469 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357286 -9.2506209 -9.2506209 -5.389573 1.6468981 -0.842928 -16.972689 -9.2506209 0 357300 -9.2507534 -9.2507534 0.75756757 -0.52735802 0.002645157 2.7974156 -9.2507534 0 357400 -9.2507716 -9.2507716 -0.018591299 0.43124835 0.2809853 -0.76800755 -9.2507716 0 357500 -9.2507778 -9.2507778 -0.027828027 -0.016652593 -0.029487361 -0.037344127 -9.2507778 0 357600 -9.2507779 -9.2507779 -0.0080597459 0.0034591756 -0.026448827 -0.0011895862 -9.2507779 0 357700 -9.2507779 -9.2507779 0.0018689638 0.0020710582 0.0083229915 -0.0047871584 -9.2507779 0 357800 -9.2507779 -9.2507779 0.00022536518 0.0010822893 -0.00083711182 0.00043091808 -9.2507779 0 357887 -9.2507779 -9.2507779 -0.00027349507 -0.00042835185 -0.00020872223 -0.00018341114 -9.2507779 0 Loop time of 2.53065 on 1 procs for 601 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25062087463 -9.2507779161 -9.2507779161 Force two-norm initial, final = 0.0462695 1.38853e-06 Force max component initial, final = 0.0450797 1.13737e-06 Final line search alpha, max atom move = 1 1.13737e-06 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3893 | 2.3893 | 2.3893 | 0.0 | 94.41 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.71 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 1.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.09654 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357887 -9.2540177 -9.2540177 -6.0738076 2.6729526 -0.88856735 -20.005808 -9.2540177 0 357900 -9.2542063 -9.2542063 0.80946634 1.2057258 1.0602145 0.16245879 -9.2542063 0 358000 -9.2542465 -9.2542465 0.28227536 1.0322954 0.17778925 -0.36325856 -9.2542465 0 358100 -9.2542482 -9.2542482 0.1072864 0.11215154 0.13510977 0.074597879 -9.2542482 0 358200 -9.2542493 -9.2542493 0.04250148 0.035407536 0.028230345 0.063866559 -9.2542493 0 358300 -9.2542502 -9.2542502 -0.19705861 -0.027076164 -0.28447413 -0.27962553 -9.2542502 0 358400 -9.2542503 -9.2542503 -0.033217546 -0.050293075 -0.042268402 -0.0070911619 -9.2542503 0 358500 -9.2542503 -9.2542503 -0.0026755436 -0.0049724919 0.0036194104 -0.0066735492 -9.2542503 0 358600 -9.2542503 -9.2542503 -0.0022047656 -0.0019579551 0.00039483979 -0.0050511813 -9.2542503 0 358693 -9.2542503 -9.2542503 0.00011638291 2.4370365e-05 0.0004642452 -0.00013946684 -9.2542503 0 Loop time of 2.79523 on 1 procs for 806 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25401774799 -9.2542502861 -9.2542502861 Force two-norm initial, final = 0.0548156 1.95362e-06 Force max component initial, final = 0.0531213 1.23237e-06 Final line search alpha, max atom move = 1 1.23237e-06 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5909 | 2.5909 | 2.5909 | 0.0 | 92.69 Neigh | 0.021347 | 0.021347 | 0.021347 | 0.0 | 0.76 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 1.04 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.05 Other | | 0.1522 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 358693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358693 -9.2581135 -9.2581135 -7.9009168 2.007956 -1.2076614 -24.503045 -9.2581135 0 358700 -9.2583419 -9.2583419 -0.85213642 -1.016869 -0.97879936 -0.56074089 -9.2583419 0 358800 -9.2584447 -9.2584447 0.31989171 0.2781268 0.71537181 -0.033823476 -9.2584447 0 358900 -9.25845 -9.25845 -0.25861556 -0.20067671 -0.54357952 -0.031590448 -9.25845 0 359000 -9.2584517 -9.2584517 0.10758552 0.1138699 0.22975514 -0.020868486 -9.2584517 0 359100 -9.2584556 -9.2584556 0.020889368 0.030454606 0.017678898 0.014534599 -9.2584556 0 359200 -9.2584556 -9.2584556 0.0011507673 0.0059282159 0.0016758427 -0.0041517568 -9.2584556 0 359300 -9.2584556 -9.2584556 0.00015408244 7.7295844e-05 0.00035243962 3.2511859e-05 -9.2584556 0 359399 -9.2584556 -9.2584556 -4.5275601e-06 -6.0520387e-06 -1.3168891e-06 -6.2137525e-06 -9.2584556 0 Loop time of 2.52161 on 1 procs for 706 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 = -9.25811347894 -9.25845562026 -9.25845562026 Force two-norm initial, final = 0.0667092 4.58707e-07 Force max component initial, final = 0.0650425 1.28692e-07 Final line search alpha, max atom move = 0.5 6.43461e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2408 | 2.2408 | 2.2408 | 0.0 | 88.86 Neigh | 0.011031 | 0.011031 | 0.011031 | 0.0 | 0.44 Comm | 0.096327 | 0.096327 | 0.096327 | 0.0 | 3.82 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.06 Other | | 0.1718 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 359399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359399 -9.2629093 -9.2629093 -8.6818977 2.5754092 -1.132043 -27.489059 -9.2629093 0 359400 -9.2629277 -9.2629277 3.9298993 6.6427343 5.1790915 -0.032127818 -9.2629277 0 359500 -9.263355 -9.263355 0.11946103 -0.092081333 0.22836377 0.22210065 -9.263355 0 359600 -9.2633587 -9.2633587 -0.00083678347 0.0046940047 0.0085951428 -0.015799498 -9.2633587 0 359700 -9.2633588 -9.2633588 -0.0037022282 -0.0052333022 -0.0144991 0.0086257178 -9.2633588 0 359800 -9.2633588 -9.2633588 -0.0030686799 0.00036546227 -0.00044213402 -0.0091293679 -9.2633588 0 359900 -9.2633588 -9.2633588 0.0013521033 0.0037422724 0.004709814 -0.0043957766 -9.2633588 0 360000 -9.2633588 -9.2633588 0.00069699138 0.00081226745 0.00076438225 0.00051432445 -9.2633588 0 360100 -9.2633588 -9.2633588 0.00016297563 -7.0880877e-05 -1.6106836e-05 0.0005759146 -9.2633588 0 360103 -9.2633588 -9.2633588 5.452275e-05 9.6386119e-05 9.1600766e-05 -2.4418636e-05 -9.2633588 0 Loop time of 2.28655 on 1 procs for 704 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 = -9.26290925503 -9.26335876719 -9.26335876719 Force two-norm initial, final = 0.0748898 5.34005e-07 Force max component initial, final = 0.0729401 2.55619e-07 Final line search alpha, max atom move = 0.5 1.2781e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0627 | 2.0627 | 2.0627 | 0.0 | 90.21 Neigh | 0.05652 | 0.05652 | 0.05652 | 0.0 | 2.47 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 1.19 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.06 Other | | 0.1386 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 360103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360103 -9.2683487 -9.2683487 -10.198125 1.4510459 -1.9252658 -30.120155 -9.2683487 0 360200 -9.2688656 -9.2688656 0.56195478 0.049140769 0.62641979 1.0103038 -9.2688656 0 360300 -9.2688767 -9.2688767 -0.10592148 0.34628941 -0.65852869 -0.0055251435 -9.2688767 0 360400 -9.2688802 -9.2688802 -0.09474163 0.33375402 -0.33125431 -0.2867246 -9.2688802 0 360500 -9.2688868 -9.2688868 -0.019114264 0.17644111 -0.1288746 -0.10490931 -9.2688868 0 360600 -9.2688869 -9.2688869 -0.0021062887 -0.00332248 -0.005119989 0.0021236028 -9.2688869 0 360700 -9.2688869 -9.2688869 0.00059514428 -0.00050275704 0.00029811476 0.0019900751 -9.2688869 0 360779 -9.2688869 -9.2688869 -7.9262565e-05 -0.0003660472 0.00051545748 -0.00038719797 -9.2688869 0 Loop time of 2.47352 on 1 procs for 676 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 = -9.26834872308 -9.26888689692 -9.26888689692 Force two-norm initial, final = 0.0818988 2.05759e-06 Force max component initial, final = 0.0798854 1.36654e-06 Final line search alpha, max atom move = 1 1.36654e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.299 | 2.299 | 2.299 | 0.0 | 92.94 Neigh | 0.032754 | 0.032754 | 0.032754 | 0.0 | 1.32 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 1.30 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.05 Other | | 0.1084 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 360779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360779 -9.274166 -9.274166 -9.9865419 1.4834108 -1.3594305 -30.083606 -9.274166 0 360800 -9.2746658 -9.2746658 0.72573823 0.73607011 0.73049087 0.71065371 -9.2746658 0 360900 -9.2747398 -9.2747398 -0.037076211 0.14895306 -0.1291433 -0.13103839 -9.2747398 0 361000 -9.2747401 -9.2747401 -0.045287221 -0.050811644 -0.10841148 0.023361466 -9.2747401 0 361100 -9.2747402 -9.2747402 -0.02659742 -0.073030232 -0.035443243 0.028681215 -9.2747402 0 361200 -9.2747403 -9.2747403 0.0022866072 -0.019934052 0.020392985 0.0064008894 -9.2747403 0 361300 -9.2747403 -9.2747403 -3.0569312e-05 -2.397304e-05 -0.00015570895 8.7974049e-05 -9.2747403 0 361391 -9.2747403 -9.2747403 2.5732766e-05 -6.9338994e-06 4.9080747e-05 3.505145e-05 -9.2747403 0 Loop time of 2.8368 on 1 procs for 612 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27416598075 -9.27474029191 -9.27474029191 Force two-norm initial, final = 0.0818105 1.65887e-07 Force max component initial, final = 0.0797498 1.30054e-07 Final line search alpha, max atom move = 1 1.30054e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6277 | 2.6277 | 2.6277 | 0.0 | 92.63 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.40 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 1.41 Output | 0.017001 | 0.017001 | 0.017001 | 0.0 | 0.60 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.04 Other | | 0.1396 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 361391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361391 -9.2799357 -9.2799357 -9.9671226 0.77496523 -1.209554 -29.466779 -9.2799357 0 361400 -9.2802936 -9.2802936 -3.4079196 -1.2711319 -1.0230662 -7.9295608 -9.2802936 0 361500 -9.2804492 -9.2804492 0.15226812 0.24812399 -0.89332834 1.1020087 -9.2804492 0 361600 -9.2804613 -9.2804613 0.2980006 0.73640508 -0.21139382 0.36899055 -9.2804613 0 361700 -9.2804634 -9.2804634 -0.3124843 -0.073500143 -0.11644171 -0.74751106 -9.2804634 0 361800 -9.2804651 -9.2804651 0.008936279 -0.0031692971 0.0078441457 0.022133988 -9.2804651 0 361900 -9.2804652 -9.2804652 0.013396862 0.017692809 -0.0057240296 0.028221809 -9.2804652 0 361958 -9.2804652 -9.2804652 6.8780881e-05 -0.00070854235 0.00019126413 0.00072362087 -9.2804652 0 Loop time of 1.99788 on 1 procs for 567 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27993574229 -9.28046517692 -9.28046517692 Force two-norm initial, final = 0.0799804 3.33696e-06 Force max component initial, final = 0.0780765 1.91748e-06 Final line search alpha, max atom move = 1 1.91748e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8598 | 1.8598 | 1.8598 | 0.0 | 93.09 Neigh | 0.010264 | 0.010264 | 0.010264 | 0.0 | 0.51 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 1.10 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.06 Other | | 0.1045 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361958 -9.2849613 -9.2849613 -8.8081147 -1.0110684 -0.55541305 -24.857863 -9.2849613 0 362000 -9.285322 -9.285322 -0.46709103 -0.48218032 -0.41130959 -0.50778318 -9.285322 0 362100 -9.2853368 -9.2853368 0.36394737 0.32842046 0.27866789 0.48475377 -9.2853368 0 362200 -9.2853369 -9.2853369 -0.029549249 0.039448813 -0.12409263 -0.0040039326 -9.2853369 0 362300 -9.285337 -9.285337 -0.028272571 -0.024779099 -0.023174987 -0.036863627 -9.285337 0 362400 -9.285337 -9.285337 0.00034109394 0.0010592072 -0.00042397714 0.00038805172 -9.285337 0 362500 -9.285337 -9.285337 0.00026434237 0.00015442942 0.00036081258 0.00027778511 -9.285337 0 362600 -9.285337 -9.285337 0.00037922526 0.00026524339 0.00051116404 0.00036126835 -9.285337 0 362675 -9.285337 -9.285337 -6.2061801e-06 -8.7985518e-07 -9.3859309e-06 -8.3527543e-06 -9.285337 0 Loop time of 3.30505 on 1 procs for 717 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28496129976 -9.28533697159 -9.28533697159 Force two-norm initial, final = 0.0674706 7.08871e-08 Force max component initial, final = 0.0658353 2.48499e-08 Final line search alpha, max atom move = 1 2.48499e-08 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0966 | 3.0966 | 3.0966 | 0.0 | 93.69 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 1.10 Comm | 0.045457 | 0.045457 | 0.045457 | 0.0 | 1.38 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.04 Other | | 0.125 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 362675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362675 -9.2883149 -9.2883149 -5.5863873 -1.2874123 0.51481904 -15.986569 -9.2883149 0 362700 -9.2884537 -9.2884537 0.8307425 -0.2379347 2.1066591 0.62350313 -9.2884537 0 362800 -9.2884672 -9.2884672 -0.0018944109 0.014752602 -0.0015910478 -0.018844787 -9.2884672 0 362900 -9.2884672 -9.2884672 -0.0053504498 -0.002886646 -0.0061577748 -0.0070069285 -9.2884672 0 363000 -9.2884672 -9.2884672 -0.00023050283 -0.00028815927 -0.00081868031 0.00041533108 -9.2884672 0 363040 -9.2884672 -9.2884672 5.7486416e-07 4.9645215e-07 -4.5772994e-07 1.6858703e-06 -9.2884672 0 Loop time of 1.96554 on 1 procs for 365 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28831492275 -9.2884671813 -9.2884671813 Force two-norm initial, final = 0.0435078 1.11495e-07 Force max component initial, final = 0.0423243 3.05823e-08 Final line search alpha, max atom move = 0.5 1.52912e-08 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8354 | 1.8354 | 1.8354 | 0.0 | 93.38 Neigh | 0.038366 | 0.038366 | 0.038366 | 0.0 | 1.95 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 1.07 Output | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Modify | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.10 Other | | 0.06787 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 363040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363040 -9.2892268 -9.2892268 -1.4284224 -1.5976101 1.090463 -3.7781201 -9.2892268 0 363100 -9.2892346 -9.2892346 -0.018529175 0.014061702 -0.067364175 -0.0022850516 -9.2892346 0 363200 -9.289235 -9.289235 -0.0089510476 0.067493494 0.01081676 -0.1051634 -9.289235 0 363300 -9.289235 -9.289235 0.016564259 0.00055883173 0.025136428 0.023997517 -9.289235 0 363400 -9.289235 -9.289235 0.0011463952 0.00093992796 -0.0027779205 0.0052771782 -9.289235 0 363500 -9.289235 -9.289235 0.0030686505 0.00069866162 0.0051880728 0.0033192172 -9.289235 0 363600 -9.289235 -9.289235 7.2110519e-05 0.00010271478 -9.04781e-06 0.00012266459 -9.289235 0 363700 -9.289235 -9.289235 0.000569425 0.00060452443 0.00021827969 0.00088547088 -9.289235 0 363775 -9.289235 -9.289235 -2.568186e-06 -3.4870628e-06 -1.221013e-05 7.992635e-06 -9.289235 0 Loop time of 2.90051 on 1 procs for 735 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28922679466 -9.28923498858 -9.28923498858 Force two-norm initial, final = 0.0114524 2.35988e-07 Force max component initial, final = 0.0100003 5.23203e-08 Final line search alpha, max atom move = 1 5.23203e-08 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7649 | 2.7649 | 2.7649 | 0.0 | 95.33 Neigh | 0.0039196 | 0.0039196 | 0.0039196 | 0.0 | 0.14 Comm | 0.039875 | 0.039875 | 0.039875 | 0.0 | 1.37 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.04 Other | | 0.09024 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363775 -9.2875513 -9.2875513 3.1167064 -3.1366425 3.0687267 9.4180351 -9.2875513 0 363800 -9.2875972 -9.2875972 2.4513064 1.1921284 3.99892 2.1628707 -9.2875972 0 363900 -9.2876005 -9.2876005 -0.0044474395 0.020298846 -0.013180792 -0.020460372 -9.2876005 0 364000 -9.2876008 -9.2876008 -0.088989411 -0.074392383 -0.068979358 -0.12359649 -9.2876008 0 364100 -9.2876009 -9.2876009 -0.0032730433 -0.0087333483 -0.035524444 0.034438662 -9.2876009 0 364200 -9.287601 -9.287601 -0.0069502466 -0.0029297383 -0.0005765148 -0.017344487 -9.287601 0 364300 -9.287601 -9.287601 -0.00065754054 -0.0036399274 0.00070220456 0.00096510128 -9.287601 0 364400 -9.287601 -9.287601 6.2512592e-05 9.9563415e-05 5.6126965e-05 3.1847397e-05 -9.287601 0 364481 -9.287601 -9.287601 1.2984121e-10 -2.9584102e-07 2.5765435e-07 3.8576189e-08 -9.287601 0 Loop time of 3.11 on 1 procs for 706 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28755127176 -9.28760095754 -9.28760095754 Force two-norm initial, final = 0.028065 8.90182e-09 Force max component initial, final = 0.0249272 1.529e-09 Final line search alpha, max atom move = 0.5 7.645e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9085 | 2.9085 | 2.9085 | 0.0 | 93.52 Neigh | 0.0038488 | 0.0038488 | 0.0038488 | 0.0 | 0.12 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 1.23 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.04 Other | | 0.1579 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364481 -9.2838988 -9.2838988 6.8803532 -3.6735054 3.9867191 20.327846 -9.2838988 0 364500 -9.2840859 -9.2840859 -0.61628758 -3.0045514 -0.67792392 1.8336125 -9.2840859 0 364600 -9.2841152 -9.2841152 -0.044744901 -0.24348664 0.43524746 -0.32599552 -9.2841152 0 364700 -9.2841157 -9.2841157 -0.0024541807 0.0023419974 0.0030579393 -0.012762479 -9.2841157 0 364800 -9.2841157 -9.2841157 -0.0015013685 -1.7532424e-05 -0.00050619051 -0.0039803827 -9.2841157 0 364900 -9.2841157 -9.2841157 -0.00022328852 -0.00017003952 0.00030996614 -0.00080979217 -9.2841157 0 365000 -9.2841157 -9.2841157 -0.00020172836 -0.00022431605 -0.00045477929 7.3910258e-05 -9.2841157 0 365100 -9.2841157 -9.2841157 3.0800142e-05 3.0850958e-05 1.8066351e-05 4.3483117e-05 -9.2841157 0 365187 -9.2841157 -9.2841157 -2.4657787e-08 -3.3680423e-08 -2.2064148e-08 -1.822879e-08 -9.2841157 0 Loop time of 2.20215 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28389881546 -9.28411569833 -9.28411569833 Force two-norm initial, final = 0.0569735 5.47596e-09 Force max component initial, final = 0.0538091 1.02114e-09 Final line search alpha, max atom move = 0.5 5.10568e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0557 | 2.0557 | 2.0557 | 0.0 | 93.35 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 0.78 Comm | 0.025776 | 0.025776 | 0.025776 | 0.0 | 1.17 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.06 Other | | 0.1017 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 365187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365187 -9.2792364 -9.2792364 9.1333621 -3.9129474 4.3648798 26.948154 -9.2792364 0 365200 -9.2795316 -9.2795316 0.03138237 0.3926468 0.28244051 -0.5809402 -9.2795316 0 365300 -9.2795971 -9.2795971 0.25953076 0.29311545 0.21063434 0.27484249 -9.2795971 0 365400 -9.2796006 -9.2796006 0.091596252 0.49968099 -0.13768449 -0.087207743 -9.2796006 0 365500 -9.2796012 -9.2796012 -0.039781226 -0.17627777 -0.10683357 0.16376765 -9.2796012 0 365600 -9.2796016 -9.2796016 -0.0085283718 -0.0060873215 -0.044425552 0.024927759 -9.2796016 0 365700 -9.2796016 -9.2796016 -0.00074889292 -0.0010318751 -0.00085197905 -0.00036282466 -9.2796016 0 365800 -9.2796016 -9.2796016 0.00064066936 -0.0063990734 0.0063715218 0.0019495596 -9.2796016 0 365893 -9.2796016 -9.2796016 -5.6298095e-08 -1.1235842e-07 -1.6196193e-07 1.0542607e-07 -9.2796016 0 Loop time of 3.62266 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27923638606 -9.27960164037 -9.27960164037 Force two-norm initial, final = 0.0747123 1.27376e-07 Force max component initial, final = 0.0713514 2.92071e-08 Final line search alpha, max atom move = 0.5 1.46035e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.479 | 3.479 | 3.479 | 0.0 | 96.04 Neigh | 0.0089533 | 0.0089533 | 0.0089533 | 0.0 | 0.25 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 0.77 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.04 Other | | 0.1052 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 365893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365893 -9.2761651 -9.2761651 6.8637477 2.2773837 -0.76625691 19.080116 -9.2761651 0 365900 -9.2762877 -9.2762877 0.20918498 0.34778957 -0.91281435 1.1925797 -9.2762877 0 366000 -9.2763493 -9.2763493 -0.21945495 -0.2346267 -0.087569208 -0.33616895 -9.2763493 0 366100 -9.2763495 -9.2763495 -0.030329304 -0.036622648 -0.029028686 -0.025336577 -9.2763495 0 366200 -9.2763495 -9.2763495 -0.031757315 -0.069721669 0.0045436092 -0.030093885 -9.2763495 0 366300 -9.2763495 -9.2763495 -0.0061161572 -0.0076078681 -0.0051292107 -0.0056113928 -9.2763495 0 366400 -9.2763495 -9.2763495 -0.0059192042 0.0050613026 -0.015601937 -0.0072169787 -9.2763495 0 366500 -9.2763495 -9.2763495 0.0033508958 0.0094457776 -0.0010884724 0.0016953822 -9.2763495 0 366600 -9.2763495 -9.2763495 0.00010236031 0.0015818284 0.00082374904 -0.0020984965 -9.2763495 0 366700 -9.2763495 -9.2763495 -0.00012061836 -0.00034172235 -0.00020312542 0.00018299269 -9.2763495 0 366742 -9.2763495 -9.2763495 -8.67317e-06 -7.0419709e-05 4.0343399e-05 4.0568001e-06 -9.2763495 0 Loop time of 4.28498 on 1 procs for 849 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 = -9.27616513111 -9.27634952834 -9.27634952834 Force two-norm initial, final = 0.052123 2.29254e-07 Force max component initial, final = 0.0505361 1.86561e-07 Final line search alpha, max atom move = 1 1.86561e-07 Iterations, force evaluations = 849 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0564 | 4.0564 | 4.0564 | 0.0 | 94.66 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 0.35 Comm | 0.048384 | 0.048384 | 0.048384 | 0.0 | 1.13 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.04 Other | | 0.1636 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 366742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366742 -9.2709095 -9.2709095 10.375084 -3.476008 3.6076145 30.993646 -9.2709095 0 366800 -9.271363 -9.271363 -1.5367818 -1.2526865 -2.4472 -0.91045889 -9.271363 0 366900 -9.2713723 -9.2713723 -0.12877273 -0.12236923 -0.21754179 -0.046407181 -9.2713723 0 367000 -9.2713725 -9.2713725 -0.17666767 -0.14562144 -0.10593503 -0.27844653 -9.2713725 0 367100 -9.2713726 -9.2713726 -0.002047847 -0.00055787988 -0.0052273385 -0.00035832256 -9.2713726 0 367200 -9.2713726 -9.2713726 -5.8888899e-05 0.00074433571 -0.0018090462 0.00088804377 -9.2713726 0 367300 -9.2713726 -9.2713726 -0.00010717857 0.0013239266 0.00019976105 -0.0018452233 -9.2713726 0 367400 -9.2713726 -9.2713726 3.8401078e-05 -0.00044250303 0.00060315574 -4.5449473e-05 -9.2713726 0 367500 -9.2713726 -9.2713726 -7.2359791e-06 0.00010354392 0.00015774788 -0.00028299974 -9.2713726 0 367600 -9.2713726 -9.2713726 -3.8820668e-06 1.3709465e-05 4.3553462e-06 -2.9711012e-05 -9.2713726 0 367700 -9.2713726 -9.2713726 -7.6925569e-08 1.5024955e-07 -5.2735352e-08 -3.282909e-07 -9.2713726 0 367765 -9.2713726 -9.2713726 1.0747259e-07 3.0489125e-07 1.9916658e-07 -1.8164007e-07 -9.2713726 0 Loop time of 5.00471 on 1 procs for 1023 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 = -9.27090947795 -9.27137256063 -9.27137256063 Force two-norm initial, final = 0.0850755 1.0841e-09 Force max component initial, final = 0.0821121 8.08174e-10 Final line search alpha, max atom move = 1 8.08174e-10 Iterations, force evaluations = 1023 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7959 | 4.7959 | 4.7959 | 0.0 | 95.83 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 0.49 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.78 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Modify | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 0.04 Other | | 0.143 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 367765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367765 -9.2663108 -9.2663108 10.05984 -3.2517859 4.0126443 29.418661 -9.2663108 0 367800 -9.2666983 -9.2666983 -0.093720767 -0.28882278 -0.98137526 0.98903574 -9.2666983 0 367900 -9.2667143 -9.2667143 -0.55709775 -0.47019726 -1.1803794 -0.020716575 -9.2667143 0 368000 -9.2667189 -9.2667189 -0.43525111 -0.78119383 -0.025018459 -0.49954104 -9.2667189 0 368100 -9.2667213 -9.2667213 0.043955254 -0.093427853 0.25469649 -0.029402879 -9.2667213 0 368200 -9.266724 -9.266724 -0.060087198 -0.019618573 -0.053942901 -0.10670012 -9.266724 0 368300 -9.266724 -9.266724 -0.0010236282 -0.00031320743 -0.00091463786 -0.0018430394 -9.266724 0 368400 -9.266724 -9.266724 -0.0011624333 -0.00021699568 -0.0023402406 -0.00093006368 -9.266724 0 368490 -9.266724 -9.266724 2.1011362e-05 0.00038096363 0.00018613177 -0.00050406131 -9.266724 0 Loop time of 3.59427 on 1 procs for 725 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 = -9.26631081981 -9.26672399877 -9.26672399877 Force two-norm initial, final = 0.0809193 1.76228e-06 Force max component initial, final = 0.0779706 1.33592e-06 Final line search alpha, max atom move = 1 1.33592e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3174 | 3.3174 | 3.3174 | 0.0 | 92.30 Neigh | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.59 Comm | 0.05369 | 0.05369 | 0.05369 | 0.0 | 1.49 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.04 Other | | 0.2002 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 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 : 368490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368490 -9.2623452 -9.2623452 8.5448593 -3.2000579 2.9527411 25.881895 -9.2623452 0 368500 -9.2625881 -9.2625881 -5.5532946 0.31809961 -19.243373 2.2653898 -9.2625881 0 368600 -9.2626645 -9.2626645 -0.054171614 -0.25505363 0.012471074 0.080067714 -9.2626645 0 368700 -9.2626646 -9.2626646 -0.0020270372 -0.0016438144 0.011481422 -0.01591872 -9.2626646 0 368800 -9.2626646 -9.2626646 8.1895094e-05 0.011756305 -0.014756551 0.0032459312 -9.2626646 0 368900 -9.2626646 -9.2626646 0.00066366671 1.1694748e-05 -0.000182925 0.0021622304 -9.2626646 0 368955 -9.2626646 -9.2626646 -4.9983296e-05 0.00014760781 0.00020548516 -0.00050304286 -9.2626646 0 Loop time of 2.28151 on 1 procs for 465 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 = -9.26234515983 -9.26266464662 -9.26266464662 Force two-norm initial, final = 0.0711018 1.50911e-06 Force max component initial, final = 0.0686241 1.33375e-06 Final line search alpha, max atom move = 1 1.33375e-06 Iterations, force evaluations = 465 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1063 | 2.1063 | 2.1063 | 0.0 | 92.32 Neigh | 0.022803 | 0.022803 | 0.022803 | 0.0 | 1.00 Comm | 0.055 | 0.055 | 0.055 | 0.0 | 2.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.04 Other | | 0.09641 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368955 -9.2590806 -9.2590806 7.080226 -2.5617667 2.2092131 21.593232 -9.2590806 0 369000 -9.2593058 -9.2593058 -0.15318719 -0.1094869 -0.20615577 -0.1439189 -9.2593058 0 369100 -9.2593138 -9.2593138 -0.10121177 -0.066269397 -0.074663917 -0.162702 -9.2593138 0 369200 -9.2593138 -9.2593138 -0.00055955644 0.001089152 0.0006163339 -0.0033841552 -9.2593138 0 369300 -9.2593138 -9.2593138 0.00011246528 0.00044958739 -1.4880277e-05 -9.7311274e-05 -9.2593138 0 369387 -9.2593138 -9.2593138 6.5388559e-05 0.00016174232 -2.5602424e-05 6.0025781e-05 -9.2593138 0 Loop time of 2.16348 on 1 procs for 432 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 = -9.25908059189 -9.25931383933 -9.25931383933 Force two-norm initial, final = 0.0592118 5.90768e-07 Force max component initial, final = 0.0572731 4.29155e-07 Final line search alpha, max atom move = 0.5 2.14577e-07 Iterations, force evaluations = 432 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9896 | 1.9896 | 1.9896 | 0.0 | 91.96 Neigh | 0.0046647 | 0.0046647 | 0.0046647 | 0.0 | 0.22 Comm | 0.070947 | 0.070947 | 0.070947 | 0.0 | 3.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.09719 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369387 -9.2565886 -9.2565886 6.0991313 -1.9645138 2.5573205 17.704587 -9.2565886 0 369400 -9.2567055 -9.2567055 -1.3232521 -5.7555402 0.86504952 0.92073423 -9.2567055 0 369500 -9.2567338 -9.2567338 -0.060999784 -0.12496121 -0.030306879 -0.027731267 -9.2567338 0 369600 -9.2567339 -9.2567339 -0.03777355 -0.038358391 -0.028693327 -0.046268931 -9.2567339 0 369700 -9.2567339 -9.2567339 -0.018755116 -0.022245368 -0.010598851 -0.02342113 -9.2567339 0 369800 -9.256734 -9.256734 0.00037463596 9.1825353e-05 0.00026458201 0.00076750051 -9.256734 0 369900 -9.256734 -9.256734 0.0002114816 4.4806935e-05 0.00017448385 0.000415154 -9.256734 0 369915 -9.256734 -9.256734 -0.00011907889 -0.00027004444 8.2339925e-05 -0.00016953216 -9.256734 0 Loop time of 2.68799 on 1 procs for 528 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25658857455 -9.25673395359 -9.25673395359 Force two-norm initial, final = 0.0486743 9.47997e-07 Force max component initial, final = 0.0469741 7.167e-07 Final line search alpha, max atom move = 1 7.167e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5212 | 2.5212 | 2.5212 | 0.0 | 93.80 Neigh | 0.0062253 | 0.0062253 | 0.0062253 | 0.0 | 0.23 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 1.26 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.04 Other | | 0.1252 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 369915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369915 -9.254812 -9.254812 3.2650097 -1.9124333 0.65901052 11.048452 -9.254812 0 370000 -9.2548761 -9.2548761 -0.058296906 0.052365294 0.029625385 -0.2568814 -9.2548761 0 370100 -9.2548773 -9.2548773 0.072045375 0.14984467 0.15201086 -0.085719403 -9.2548773 0 370200 -9.2548773 -9.2548773 -0.0037056813 -0.0054603191 -0.0053214685 -0.00033525637 -9.2548773 0 370300 -9.2548773 -9.2548773 -0.0060180954 -0.0064982763 -0.0020471961 -0.0095088138 -9.2548773 0 370400 -9.2548773 -9.2548773 -0.0018742187 0.0014568464 -0.0009948821 -0.0060846204 -9.2548773 0 370500 -9.2548773 -9.2548773 -0.00016570067 -0.00033847153 -0.00025798454 9.9354069e-05 -9.2548773 0 370600 -9.2548773 -9.2548773 -3.9498328e-05 -7.1233075e-05 -1.0719872e-05 -3.6542038e-05 -9.2548773 0 370700 -9.2548773 -9.2548773 -5.7394573e-06 -4.7346159e-06 -5.3949082e-06 -7.0888477e-06 -9.2548773 0 370800 -9.2548773 -9.2548773 -6.0720471e-07 -2.3676799e-07 -1.8791001e-07 -1.3969361e-06 -9.2548773 0 370827 -9.2548773 -9.2548773 9.8790066e-08 1.0976375e-07 3.2084596e-08 1.5452185e-07 -9.2548773 0 Loop time of 4.61769 on 1 procs for 912 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 = -9.25481200668 -9.25487734173 -9.25487734173 Force two-norm initial, final = 0.030502 5.79145e-10 Force max component initial, final = 0.0293216 4.10085e-10 Final line search alpha, max atom move = 1 4.10085e-10 Iterations, force evaluations = 912 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.318 | 4.318 | 4.318 | 0.0 | 93.51 Neigh | 0.017143 | 0.017143 | 0.017143 | 0.0 | 0.37 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 2.20 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.04 Other | | 0.1786 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 370827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370827 -9.25375 -9.25375 1.6934797 -1.3241652 0.16994695 6.2346574 -9.25375 0 370900 -9.2537715 -9.2537715 0.015851517 -0.15946831 0.23492701 -0.027904151 -9.2537715 0 371000 -9.2537722 -9.2537722 -0.0034782094 0.12933385 -0.082703382 -0.057065097 -9.2537722 0 371100 -9.2537723 -9.2537723 0.0036936179 -0.0086362685 -0.025026626 0.044743749 -9.2537723 0 371200 -9.2537723 -9.2537723 -0.0069134095 -0.0083031298 -0.0062363933 -0.0062007055 -9.2537723 0 371300 -9.2537723 -9.2537723 9.064841e-06 -0.00031184791 -1.380203e-05 0.00035284447 -9.2537723 0 371388 -9.2537723 -9.2537723 -1.1659256e-07 6.3917811e-06 -4.2700912e-05 3.5959354e-05 -9.2537723 0 Loop time of 2.82462 on 1 procs for 561 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 = -9.25374995593 -9.25377230234 -9.25377230234 Force two-norm initial, final = 0.0173473 1.53375e-07 Force max component initial, final = 0.0165491 1.13353e-07 Final line search alpha, max atom move = 1 1.13353e-07 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6249 | 2.6249 | 2.6249 | 0.0 | 92.93 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 0.10 Comm | 0.081639 | 0.081639 | 0.081639 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.04 Other | | 0.114 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371388 -9.2533825 -9.2533825 0.80302379 -0.28459214 0.21962715 2.4740364 -9.2533825 0 371400 -9.253385 -9.253385 0.068080592 0.13262012 0.089228217 -0.017606563 -9.253385 0 371500 -9.2533856 -9.2533856 0.0049315459 0.0044687443 0.0066382135 0.0036876798 -9.2533856 0 371600 -9.2533856 -9.2533856 0.00084072095 0.0017467371 0.0015370756 -0.0007616498 -9.2533856 0 371700 -9.2533856 -9.2533856 3.5210644e-05 2.0057101e-05 2.7910995e-05 5.7663835e-05 -9.2533856 0 371748 -9.2533856 -9.2533856 5.3466551e-07 -1.1904239e-05 -1.5003181e-05 2.8511416e-05 -9.2533856 0 Loop time of 1.78331 on 1 procs for 360 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 = -9.2533824648 -9.25338558681 -9.25338558681 Force two-norm initial, final = 0.0067746 1.08548e-07 Force max component initial, final = 0.00656756 7.56861e-08 Final line search alpha, max atom move = 0.5 3.78431e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 95.95 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 0.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.05609 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371748 -9.2537121 -9.2537121 -0.67831967 0.2878536 -0.21146224 -2.1113504 -9.2537121 0 371800 -9.2537143 -9.2537143 -0.0071823776 -0.0092569127 0.013123046 -0.025413266 -9.2537143 0 371900 -9.2537144 -9.2537144 -0.0015186705 -0.0012305745 -0.0024413846 -0.00088405253 -9.2537144 0 372000 -9.2537144 -9.2537144 0.00041928684 0.00025356602 0.00053928118 0.00046501333 -9.2537144 0 372041 -9.2537144 -9.2537144 8.0381535e-05 -2.2916202e-08 0.00012205887 0.00011910865 -9.2537144 0 Loop time of 1.49588 on 1 procs for 293 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25371208733 -9.25371439071 -9.25371439071 Force two-norm initial, final = 0.00580092 4.53646e-07 Force max component initial, final = 0.00560498 3.24019e-07 Final line search alpha, max atom move = 1 3.24019e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 1.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.04 Other | | 0.06108 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372041 -9.2547378 -9.2547378 -2.1202602 0.83646952 -0.63124838 -6.5660018 -9.2547378 0 372100 -9.2547601 -9.2547601 -0.070446042 -0.079853877 -0.050881197 -0.080603052 -9.2547601 0 372200 -9.2547605 -9.2547605 0.014541921 0.016046044 0.017271851 0.010307867 -9.2547605 0 372300 -9.2547606 -9.2547606 -0.0013088717 -0.004161711 -0.0066775158 0.0069126117 -9.2547606 0 372400 -9.2547606 -9.2547606 0.0053067543 -0.0033425593 0.014687199 0.0045756236 -9.2547606 0 372500 -9.2547606 -9.2547606 0.00061230355 0.0032497576 -0.0028757145 0.0014628675 -9.2547606 0 372533 -9.2547606 -9.2547606 -0.00021108297 3.630392e-05 -0.00068121903 1.1666199e-05 -9.2547606 0 Loop time of 2.4669 on 1 procs for 492 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25473782257 -9.25476056199 -9.25476056199 Force two-norm initial, final = 0.0180147 2.09932e-06 Force max component initial, final = 0.0174302 1.8082e-06 Final line search alpha, max atom move = 1 1.8082e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3182 | 2.3182 | 2.3182 | 0.0 | 93.97 Neigh | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.08 Comm | 0.047132 | 0.047132 | 0.047132 | 0.0 | 1.91 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.04 Other | | 0.09842 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372533 -9.2564652 -9.2564652 -3.5205959 1.3513315 -1.0451227 -10.867996 -9.2564652 0 372600 -9.2565284 -9.2565284 0.18873447 0.045454202 0.27937601 0.2413732 -9.2565284 0 372700 -9.2565287 -9.2565287 -0.033445161 -0.042245389 -0.035644604 -0.02244549 -9.2565287 0 372800 -9.2565288 -9.2565288 -0.042955103 -0.043548899 -0.038164055 -0.047152355 -9.2565288 0 372900 -9.2565288 -9.2565288 0.0032051804 0.0087689669 -0.0059596022 0.0068061765 -9.2565288 0 373000 -9.2565288 -9.2565288 -4.5984975e-05 7.9299623e-06 -3.5049867e-05 -0.00011083502 -9.2565288 0 373021 -9.2565288 -9.2565288 8.4505384e-06 -2.0452411e-05 -9.9890843e-05 0.00014569487 -9.2565288 0 Loop time of 2.35867 on 1 procs for 488 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25646520891 -9.25652876371 -9.25652876371 Force two-norm initial, final = 0.0298075 4.73214e-07 Force max component initial, final = 0.0288473 3.86725e-07 Final line search alpha, max atom move = 1 3.86725e-07 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.238 | 2.238 | 2.238 | 0.0 | 94.89 Neigh | 0.0051842 | 0.0051842 | 0.0051842 | 0.0 | 0.22 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 1.45 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.04 Other | | 0.08005 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 373021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373021 -9.2588981 -9.2588981 -4.8676483 1.8218507 -1.4530274 -14.971768 -9.2588981 0 373100 -9.2590203 -9.2590203 0.18761658 0.13474982 0.14926378 0.27883612 -9.2590203 0 373200 -9.2590209 -9.2590209 -0.064303666 -0.085905181 -0.088081873 -0.018923944 -9.2590209 0 373300 -9.2590211 -9.2590211 0.0098025272 0.040185834 0.034091168 -0.04486942 -9.2590211 0 373400 -9.2590212 -9.2590212 0.040020614 0.10247446 -0.019745019 0.037332401 -9.2590212 0 373500 -9.2590213 -9.2590213 0.0032419465 -0.011541071 0.013953961 0.0073129491 -9.2590213 0 373600 -9.2590213 -9.2590213 -0.0025920191 -0.00094860583 -0.0044385567 -0.0023888947 -9.2590213 0 373700 -9.2590213 -9.2590213 0.00092418899 0.00082215772 0.0025383379 -0.00058792861 -9.2590213 0 373800 -9.2590213 -9.2590213 0.00089679729 0.0021694215 0.00014963016 0.00037134021 -9.2590213 0 373900 -9.2590213 -9.2590213 0.00012251185 0.00022408969 -4.2597554e-05 0.00018604341 -9.2590213 0 373925 -9.2590213 -9.2590213 -0.00016498987 -0.00040335321 -0.00017251445 8.0898058e-05 -9.2590213 0 Loop time of 4.65418 on 1 procs for 904 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 = -9.25889813108 -9.25902131483 -9.25902131483 Force two-norm initial, final = 0.0410545 1.32718e-06 Force max component initial, final = 0.0397335 1.07017e-06 Final line search alpha, max atom move = 1 1.07017e-06 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.249 | 4.249 | 4.249 | 0.0 | 91.30 Neigh | 0.003294 | 0.003294 | 0.003294 | 0.0 | 0.07 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 2.74 Output | 0.016088 | 0.016088 | 0.016088 | 0.0 | 0.35 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.04 Other | | 0.2562 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373925 -9.2620521 -9.2620521 -5.5290466 3.0038549 -1.6787945 -17.9122 -9.2620521 0 374000 -9.2622461 -9.2622461 -0.28151647 -0.55129979 -0.25672301 -0.03652663 -9.2622461 0 374100 -9.2622485 -9.2622485 -0.14970968 0.099315192 -0.13199309 -0.41645115 -9.2622485 0 374200 -9.2622494 -9.2622494 0.14578448 0.028498232 0.032457593 0.37639762 -9.2622494 0 374300 -9.2622499 -9.2622499 -0.0078425506 0.0014541502 0.0010201991 -0.026002001 -9.2622499 0 374400 -9.26225 -9.26225 -6.0350539e-05 0.00011321494 0.00025354559 -0.00054781215 -9.26225 0 374500 -9.26225 -9.26225 6.1200182e-06 2.8080783e-05 1.7771979e-05 -2.7492707e-05 -9.26225 0 374600 -9.26225 -9.26225 2.9900795e-07 9.507656e-07 1.3760483e-06 -1.4297901e-06 -9.26225 0 374656 -9.26225 -9.26225 -4.4839521e-09 -5.598416e-07 -3.3809289e-09 5.4977067e-07 -9.26225 0 Loop time of 3.77952 on 1 procs for 731 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26205214339 -9.2622499852 -9.2622499852 Force two-norm initial, final = 0.0494832 4.59694e-09 Force max component initial, final = 0.047526 1.48488e-09 Final line search alpha, max atom move = 0.5 7.4244e-10 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5378 | 3.5378 | 3.5378 | 0.0 | 93.60 Neigh | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.59 Comm | 0.065251 | 0.065251 | 0.065251 | 0.0 | 1.73 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.05 Other | | 0.1519 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 374656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374656 -9.2659157 -9.2659157 -7.322173 2.7437602 -2.4883631 -22.221916 -9.2659157 0 374700 -9.2661881 -9.2661881 0.8643462 4.5180402 -3.2712362 1.3462346 -9.2661881 0 374800 -9.2661964 -9.2661964 0.16877035 0.56886545 0.17492474 -0.23747914 -9.2661964 0 374900 -9.2661978 -9.2661978 -0.091570952 -0.11051407 0.011620524 -0.17581931 -9.2661978 0 375000 -9.2661982 -9.2661982 -0.094347202 -0.21712156 -0.13749181 0.071571765 -9.2661982 0 375100 -9.2661984 -9.2661984 -0.0019573544 -0.023787207 -0.011865801 0.029780945 -9.2661984 0 375200 -9.2661984 -9.2661984 0.0090109896 0.018857205 0.032453375 -0.024277611 -9.2661984 0 375300 -9.2661984 -9.2661984 -0.00062784322 -0.0014325259 -0.0010090979 0.00055809413 -9.2661984 0 375400 -9.2661984 -9.2661984 -0.000112446 -0.00013154916 -0.00013130209 -7.4486743e-05 -9.2661984 0 375434 -9.2661984 -9.2661984 -9.6378055e-07 1.7225334e-05 1.0361819e-05 -3.0478495e-05 -9.2661984 0 Loop time of 3.86962 on 1 procs for 778 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26591568913 -9.2661983932 -9.2661983932 Force two-norm initial, final = 0.061035 1.17241e-07 Force max component initial, final = 0.0589436 8.08461e-08 Final line search alpha, max atom move = 1 8.08461e-08 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4736 | 3.4736 | 3.4736 | 0.0 | 89.76 Neigh | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.55 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 3.27 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.04 Other | | 0.2465 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 375434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375434 -9.2703855 -9.2703855 -9.185336 1.7389795 -3.4382808 -25.856707 -9.2703855 0 375500 -9.2707551 -9.2707551 0.26304505 -0.011973647 0.12458438 0.67652443 -9.2707551 0 375600 -9.2707634 -9.2707634 0.014407873 0.018128893 0.0096367083 0.015458017 -9.2707634 0 375700 -9.2707635 -9.2707635 -0.013486118 -0.0035071157 -0.012652072 -0.024299166 -9.2707635 0 375800 -9.2707635 -9.2707635 -7.8071172e-07 0.00044774048 -0.00046227651 1.21939e-05 -9.2707635 0 375900 -9.2707635 -9.2707635 -8.275342e-05 4.1213396e-05 -0.00011660488 -0.00017286878 -9.2707635 0 376000 -9.2707635 -9.2707635 -6.2826628e-06 -4.6731565e-06 -3.2207317e-07 -1.3852759e-05 -9.2707635 0 376100 -9.2707635 -9.2707635 -1.6821145e-08 -1.5408347e-08 1.2061702e-08 -4.7116789e-08 -9.2707635 0 376144 -9.2707635 -9.2707635 -4.6711538e-11 -1.3599004e-09 7.2328671e-09 -6.0131013e-09 -9.2707635 0 Loop time of 3.54859 on 1 procs for 710 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27038554635 -9.27076351178 -9.27076351178 Force two-norm initial, final = 0.0707623 2.92774e-11 Force max component initial, final = 0.0685612 1.91717e-11 Final line search alpha, max atom move = 0.5 9.58585e-12 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3152 | 3.3152 | 3.3152 | 0.0 | 93.42 Neigh | 0.0088587 | 0.0088587 | 0.0088587 | 0.0 | 0.25 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 2.83 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.03 Other | | 0.1228 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 376144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376144 -9.2753092 -9.2753092 -8.8112328 2.8768177 -2.9637866 -26.346729 -9.2753092 0 376200 -9.2757041 -9.2757041 -0.82662432 -0.30998166 -0.69425203 -1.4756393 -9.2757041 0 376300 -9.2757211 -9.2757211 -0.00248358 0.013775271 0.023578106 -0.044804118 -9.2757211 0 376400 -9.2757212 -9.2757212 0.0069066459 -0.0052704453 -0.00079921395 0.026789597 -9.2757212 0 376500 -9.2757212 -9.2757212 0.00019143603 -0.0007554557 -0.00085771786 0.0021874816 -9.2757212 0 376600 -9.2757212 -9.2757212 -0.00039370907 0.00027976141 -7.2624771e-05 -0.0013882639 -9.2757212 0 376700 -9.2757212 -9.2757212 0.00072630886 0.00090002727 0.00070781683 0.00057108248 -9.2757212 0 376800 -9.2757212 -9.2757212 -1.7380533e-05 -8.0997625e-05 -0.0001415597 0.00017041573 -9.2757212 0 Loop time of 3.44946 on 1 procs for 656 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 = -9.27530919379 -9.27572115536 -9.27572115536 Force two-norm initial, final = 0.0722606 6.41962e-07 Force max component initial, final = 0.0698314 4.51706e-07 Final line search alpha, max atom move = 1 4.51706e-07 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2074 | 3.2074 | 3.2074 | 0.0 | 92.98 Neigh | 0.009995 | 0.009995 | 0.009995 | 0.0 | 0.29 Comm | 0.089295 | 0.089295 | 0.089295 | 0.0 | 2.59 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.04 Other | | 0.141 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 376800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376800 -9.2802464 -9.2802464 -8.9694335 2.0001563 -3.0865313 -25.821925 -9.2802464 0 376900 -9.2806412 -9.2806412 -1.0725237 -0.52670253 -1.3670057 -1.3238628 -9.2806412 0 377000 -9.2806456 -9.2806456 0.21944716 0.12444426 0.36774318 0.16615404 -9.2806456 0 377100 -9.2806468 -9.2806468 0.074886186 -0.13014524 0.2590344 0.095769391 -9.2806468 0 377200 -9.2806476 -9.2806476 0.15086824 0.043785231 0.17038415 0.23843533 -9.2806476 0 377300 -9.2806477 -9.2806477 0.0064530393 0.0040031097 0.0012790601 0.014076948 -9.2806477 0 377400 -9.2806477 -9.2806477 0.032121095 0.068922026 0.027434119 7.1408678e-06 -9.2806477 0 377500 -9.2806477 -9.2806477 0.0027919113 0.0040780047 0.00060530944 0.0036924199 -9.2806477 0 377600 -9.2806477 -9.2806477 -0.0040967506 -0.0014394876 -0.0054071494 -0.0054436149 -9.2806477 0 377700 -9.2806477 -9.2806477 0.0016146332 0.0018824465 0.0015383028 0.0014231503 -9.2806477 0 377785 -9.2806477 -9.2806477 -0.00055927886 -0.00042203228 -0.0010170164 -0.00023878793 -9.2806477 0 Loop time of 5.15385 on 1 procs for 985 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 = -9.28024638859 -9.28064767652 -9.28064767652 Force two-norm initial, final = 0.0706886 3.01451e-06 Force max component initial, final = 0.0684131 2.69364e-06 Final line search alpha, max atom move = 1 2.69364e-06 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8693 | 4.8693 | 4.8693 | 0.0 | 94.48 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.60 Comm | 0.068842 | 0.068842 | 0.068842 | 0.0 | 1.34 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.04 Other | | 0.1824 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 377785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377785 -9.2845889 -9.2845889 -7.4641505 2.6077302 -2.9308009 -22.069381 -9.2845889 0 377800 -9.2848368 -9.2848368 -0.10856432 -7.6367502 4.9106345 2.4004227 -9.2848368 0 377900 -9.2848833 -9.2848833 0.030628306 0.1210944 -0.026392026 -0.0028174597 -9.2848833 0 378000 -9.2848836 -9.2848836 0.12493563 0.042832823 0.26782143 0.064152655 -9.2848836 0 378100 -9.2848838 -9.2848838 0.024455823 0.0048993013 0.040753628 0.027714539 -9.2848838 0 378200 -9.2848838 -9.2848838 0.030387575 0.046597166 0.033367489 0.011198072 -9.2848838 0 378300 -9.2848838 -9.2848838 -0.00057462759 -0.00035088568 -0.00060612285 -0.00076687425 -9.2848838 0 378400 -9.2848838 -9.2848838 8.7752924e-07 -9.4325947e-07 -8.2613068e-06 1.1837154e-05 -9.2848838 0 378491 -9.2848838 -9.2848838 6.6603612e-10 -1.9692217e-09 1.0031736e-08 -6.0644065e-09 -9.2848838 0 Loop time of 3.55358 on 1 procs for 706 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28458893678 -9.28488379371 -9.28488379371 Force two-norm initial, final = 0.0607441 4.00524e-10 Force max component initial, final = 0.0584482 8.8855e-11 Final line search alpha, max atom move = 0.5 4.44275e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2443 | 3.2443 | 3.2443 | 0.0 | 91.30 Neigh | 0.041566 | 0.041566 | 0.041566 | 0.0 | 1.17 Comm | 0.093302 | 0.093302 | 0.093302 | 0.0 | 2.63 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.04 Other | | 0.1727 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378491 -9.287537 -9.287537 -4.9347545 2.3425544 -2.5716531 -14.575165 -9.287537 0 378500 -9.2876225 -9.2876225 -0.74495794 0.17824418 0.27558517 -2.6887032 -9.2876225 0 378600 -9.2876638 -9.2876638 -0.035149233 -0.05798458 0.054187084 -0.1016502 -9.2876638 0 378700 -9.287664 -9.287664 -0.010486201 -0.016558697 -0.01154154 -0.0033583648 -9.287664 0 378800 -9.287664 -9.287664 -0.0017594799 -0.0013626171 -0.00078848961 -0.003127333 -9.287664 0 378900 -9.287664 -9.287664 -2.1371608e-05 -2.598418e-05 4.1693214e-05 -7.9823859e-05 -9.287664 0 378966 -9.287664 -9.287664 1.534843e-05 5.8551674e-05 6.7593446e-06 -1.9265729e-05 -9.287664 0 Loop time of 2.57407 on 1 procs for 475 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28753699266 -9.28766396325 -9.28766396325 Force two-norm initial, final = 0.0405862 1.65646e-07 Force max component initial, final = 0.0385885 1.54968e-07 Final line search alpha, max atom move = 1 1.54968e-07 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.438 | 2.438 | 2.438 | 0.0 | 94.71 Neigh | 0.008481 | 0.008481 | 0.008481 | 0.0 | 0.33 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 1.34 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.09195 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378966 -9.2882663 -9.2882663 -1.3461754 0.76348469 -1.5439441 -3.2580668 -9.2882663 0 379000 -9.2882721 -9.2882721 -0.035767307 -0.10491485 -0.016609547 0.014222477 -9.2882721 0 379100 -9.2882724 -9.2882724 -0.023811393 -0.033275382 -0.020816753 -0.017342044 -9.2882724 0 379200 -9.2882724 -9.2882724 -0.00096517172 -0.0010072836 0.0013578904 -0.0032461219 -9.2882724 0 379300 -9.2882724 -9.2882724 2.934243e-05 4.5186238e-05 2.2772374e-05 2.0068676e-05 -9.2882724 0 379321 -9.2882724 -9.2882724 9.4085058e-09 -2.3090471e-06 2.3415061e-06 -4.2334722e-09 -9.2882724 0 Loop time of 1.37071 on 1 procs for 355 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28826625478 -9.28827238007 -9.28827238007 Force two-norm initial, final = 0.00993863 2.45399e-08 Force max component initial, final = 0.00862418 6.19794e-09 Final line search alpha, max atom move = 0.5 3.09897e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 95.12 Neigh | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.09 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 1.90 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.05 Other | | 0.03882 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379321 -9.2863611 -9.2863611 3.6335549 0.65654608 -0.21886695 10.462986 -9.2863611 0 379400 -9.286418 -9.286418 -0.0099028898 -0.30630992 0.25332728 0.023273968 -9.286418 0 379500 -9.2864203 -9.2864203 -0.078809523 -0.056620574 0.038059284 -0.21786728 -9.2864203 0 379600 -9.2864208 -9.2864208 0.016923979 0.045182296 0.037244156 -0.031654514 -9.2864208 0 379700 -9.286421 -9.286421 0.010503801 0.0087820897 0.013950334 0.0087789807 -9.286421 0 379800 -9.286421 -9.286421 5.6690422e-05 -8.6357032e-05 -2.0506738e-05 0.00027693504 -9.286421 0 379900 -9.286421 -9.286421 -5.0451024e-05 -5.4944069e-05 -6.1016435e-05 -3.5392568e-05 -9.286421 0 379961 -9.286421 -9.286421 6.0141103e-06 6.2551955e-06 7.2134162e-06 4.5737193e-06 -9.286421 0 Loop time of 3.06888 on 1 procs for 640 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28636107267 -9.286420994 -9.286420994 Force two-norm initial, final = 0.0284437 2.80926e-08 Force max component initial, final = 0.0276944 1.90957e-08 Final line search alpha, max atom move = 1 1.90957e-08 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8209 | 2.8209 | 2.8209 | 0.0 | 91.92 Neigh | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.10 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 4.49 Output | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.03 Modify | 0.0028114 | 0.0028114 | 0.0028114 | 0.0 | 0.09 Other | | 0.1034 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 379961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379961 -9.2822502 -9.2822502 8.1556355 0.42887788 1.0433864 22.994642 -9.2822502 0 380000 -9.2825144 -9.2825144 1.132916 2.4467249 -1.7726348 2.7246579 -9.2825144 0 380100 -9.2825254 -9.2825254 0.049917914 0.004632207 0.17907175 -0.033950213 -9.2825254 0 380200 -9.2825256 -9.2825256 0.023230905 0.0033452037 0.04001966 0.026327851 -9.2825256 0 380300 -9.2825257 -9.2825257 0.009450856 0.010095985 0.024019254 -0.0057626712 -9.2825257 0 380400 -9.2825258 -9.2825258 0.0034441918 0.025320777 -0.0073268926 -0.0076613095 -9.2825258 0 380500 -9.2825258 -9.2825258 -0.0035134534 -0.0022675447 -0.0027000818 -0.0055727339 -9.2825258 0 380600 -9.2825258 -9.2825258 0.00012252387 -0.00012393096 0.00079452713 -0.00030302457 -9.2825258 0 380667 -9.2825258 -9.2825258 0.00053865664 0.00055805382 0.00052293139 0.00053498469 -9.2825258 0 Loop time of 2.15131 on 1 procs for 706 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28225024052 -9.28252582596 -9.28252582596 Force two-norm initial, final = 0.0624414 2.61048e-06 Force max component initial, final = 0.0608724 1.4779e-06 Final line search alpha, max atom move = 1 1.4779e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 94.31 Neigh | 0.0048048 | 0.0048048 | 0.0048048 | 0.0 | 0.22 Comm | 0.022864 | 0.022864 | 0.022864 | 0.0 | 1.06 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.05 Other | | 0.09344 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 380667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380667 -9.2769108 -9.2769108 10.610278 -1.2657349 1.7804985 31.31607 -9.2769108 0 380700 -9.2773529 -9.2773529 0.27851507 0.16179561 0.47291688 0.20083271 -9.2773529 0 380800 -9.2773869 -9.2773869 -0.065474804 0.086170975 -0.14748772 -0.13510767 -9.2773869 0 380900 -9.2773901 -9.2773901 -0.13772629 -0.29832925 -0.19233418 0.077484569 -9.2773901 0 381000 -9.2773924 -9.2773924 -0.16531613 -0.28008935 -0.07758358 -0.13827545 -9.2773924 0 381100 -9.2773953 -9.2773953 0.10891729 0.29786534 0.037876398 -0.0089898778 -9.2773953 0 381200 -9.2773954 -9.2773954 -0.037709146 -0.057967356 -0.016107968 -0.039052114 -9.2773954 0 381300 -9.2773954 -9.2773954 -0.0012744028 -0.0040741916 0.0053745436 -0.0051235605 -9.2773954 0 381400 -9.2773954 -9.2773954 -0.0012804323 -0.0010496794 -0.0015006623 -0.0012909551 -9.2773954 0 381500 -9.2773954 -9.2773954 0.00013149923 0.00014744438 0.00013195819 0.00011509512 -9.2773954 0 381536 -9.2773954 -9.2773954 -3.4362505e-05 -1.5627159e-05 -5.1151717e-05 -3.630864e-05 -9.2773954 0 Loop time of 3.67914 on 1 procs for 869 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27691077747 -9.27739539398 -9.27739539398 Force two-norm initial, final = 0.0851245 1.77273e-07 Force max component initial, final = 0.0829269 1.35498e-07 Final line search alpha, max atom move = 1 1.35498e-07 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.429 | 3.429 | 3.429 | 0.0 | 93.20 Neigh | 0.0098994 | 0.0098994 | 0.0098994 | 0.0 | 0.27 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 1.32 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.020141 | 0.020141 | 0.020141 | 0.0 | 0.55 Other | | 0.1712 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 381536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381536 -9.2712039 -9.2712039 11.780943 -1.991926 2.19646 35.138294 -9.2712039 0 381600 -9.2717811 -9.2717811 0.49257863 1.3539122 0.080393441 0.043430301 -9.2717811 0 381700 -9.271792 -9.271792 -0.08366362 -0.067405523 -0.419467 0.23588166 -9.271792 0 381800 -9.2717929 -9.2717929 -0.029628918 -0.1431108 -0.010520632 0.064744683 -9.2717929 0 381900 -9.271794 -9.271794 -0.35584927 -0.56487233 -0.11614232 -0.38653315 -9.271794 0 382000 -9.2717945 -9.2717945 0.00023959283 -0.00036011065 0.018496614 -0.017417725 -9.2717945 0 382100 -9.2717945 -9.2717945 -0.002060108 -0.0030322267 -0.0032363655 8.8268091e-05 -9.2717945 0 382163 -9.2717945 -9.2717945 2.218951e-05 0.00066357533 0.00017405163 -0.00077105843 -9.2717945 0 Loop time of 1.91646 on 1 procs for 627 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 = -9.27120394824 -9.27179446043 -9.27179446043 Force two-norm initial, final = 0.0956002 2.87305e-06 Force max component initial, final = 0.0930849 2.04248e-06 Final line search alpha, max atom move = 1 2.04248e-06 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 93.84 Neigh | 0.0096421 | 0.0096421 | 0.0096421 | 0.0 | 0.50 Comm | 0.032096 | 0.032096 | 0.032096 | 0.0 | 1.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.05 Other | | 0.07503 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382163 -9.2657472 -9.2657472 11.96256 -1.6771933 2.283306 35.281567 -9.2657472 0 382200 -9.266312 -9.266312 1.7544075 2.0517469 0.096183787 3.1152919 -9.266312 0 382300 -9.266343 -9.266343 -0.070139753 -0.11983107 -0.053251073 -0.037337113 -9.266343 0 382400 -9.2663433 -9.2663433 -0.0049820702 -0.029378769 0.0080588516 0.0063737072 -9.2663433 0 382500 -9.2663434 -9.2663434 0.059890821 0.02859932 0.06178062 0.089292523 -9.2663434 0 382600 -9.2663434 -9.2663434 -0.033078512 -0.024030172 -0.034392438 -0.040812925 -9.2663434 0 382700 -9.2663434 -9.2663434 -0.0005534303 -0.00046794101 -0.00035414708 -0.00083820283 -9.2663434 0 382784 -9.2663434 -9.2663434 -0.00014540233 -0.00019308404 -0.00021625698 -2.6865962e-05 -9.2663434 0 Loop time of 2.40996 on 1 procs for 621 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 = -9.2657471901 -9.26634336774 -9.26634336774 Force two-norm initial, final = 0.0959453 7.90152e-07 Force max component initial, final = 0.0935061 5.73379e-07 Final line search alpha, max atom move = 1 5.73379e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2578 | 2.2578 | 2.2578 | 0.0 | 93.69 Neigh | 0.009289 | 0.009289 | 0.009289 | 0.0 | 0.39 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.93 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.05 Other | | 0.1192 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 382784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382784 -9.2608719 -9.2608719 10.993744 -2.2949541 2.5744472 32.70174 -9.2608719 0 382800 -9.261298 -9.261298 -3.0700952 -5.7088532 -1.8905153 -1.6109171 -9.261298 0 382900 -9.26137 -9.26137 0.2510505 0.60403825 -0.1292079 0.27832117 -9.26137 0 383000 -9.2613715 -9.2613715 0.092711649 0.017096072 0.24474628 0.016292598 -9.2613715 0 383100 -9.2613717 -9.2613717 0.041626789 0.07853578 0.0061212677 0.04022332 -9.2613717 0 383200 -9.2613719 -9.2613719 -0.0056861217 -0.01558271 0.0089631084 -0.010438764 -9.2613719 0 383300 -9.2613719 -9.2613719 -0.0033987596 0.005039182 -0.010878695 -0.0043567659 -9.2613719 0 383400 -9.2613719 -9.2613719 -0.008686127 -0.027338119 -0.01163105 0.012910788 -9.2613719 0 383500 -9.2613719 -9.2613719 -0.00075495121 -0.0017159473 -0.00013204247 -0.00041686381 -9.2613719 0 383600 -9.2613719 -9.2613719 0.00074196704 0.00065052256 0.001068602 0.00050677651 -9.2613719 0 383663 -9.2613719 -9.2613719 4.1337609e-05 -0.00014836868 6.8576846e-05 0.00020380466 -9.2613719 0 Loop time of 3.34827 on 1 procs for 879 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26087194728 -9.26137194152 -9.26137194152 Force two-norm initial, final = 0.0891199 7.19524e-07 Force max component initial, final = 0.0867112 5.40393e-07 Final line search alpha, max atom move = 1 5.40393e-07 Iterations, force evaluations = 879 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1404 | 3.1404 | 3.1404 | 0.0 | 93.79 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 1.34 Comm | 0.036176 | 0.036176 | 0.036176 | 0.0 | 1.08 Output | 0.01601 | 0.01601 | 0.01601 | 0.0 | 0.48 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.04 Other | | 0.1096 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383663 -9.2566753 -9.2566753 9.6183356 -2.682727 2.0781098 29.459624 -9.2566753 0 383700 -9.2570376 -9.2570376 -0.52393717 -0.17357669 -0.60287792 -0.7953569 -9.2570376 0 383800 -9.2570699 -9.2570699 -0.042575357 -0.17064266 0.25516296 -0.21224637 -9.2570699 0 383900 -9.2570702 -9.2570702 -0.004096854 -0.0036456498 -0.0061564429 -0.0024884693 -9.2570702 0 384000 -9.2570702 -9.2570702 0.00029731171 -0.00061748441 0.0003035499 0.0012058696 -9.2570702 0 384018 -9.2570702 -9.2570702 1.176502e-06 7.964744e-07 1.3992835e-06 1.3337483e-06 -9.2570702 0 Loop time of 1.06857 on 1 procs for 355 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25667527845 -9.25707016902 -9.25707016902 Force two-norm initial, final = 0.0802856 4.05178e-07 Force max component initial, final = 0.0781492 7.17874e-08 Final line search alpha, max atom move = 0.5 3.58937e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 94.61 Neigh | 0.0075803 | 0.0075803 | 0.0075803 | 0.0 | 0.71 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 1.27 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.03566 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384018 -9.2532331 -9.2532331 7.7275031 -2.3159031 1.4804832 24.017929 -9.2532331 0 384100 -9.2535034 -9.2535034 -0.03026536 -0.021394419 -0.011676582 -0.05772508 -9.2535034 0 384200 -9.2535048 -9.2535048 -0.0081433942 0.17880972 -0.099700155 -0.10353975 -9.2535048 0 384300 -9.2535052 -9.2535052 -0.021751717 0.0037976052 -0.046746863 -0.022305895 -9.2535052 0 384400 -9.2535056 -9.2535056 0.010696479 0.14295853 -0.22950461 0.11863551 -9.2535056 0 384500 -9.2535056 -9.2535056 0.017170724 0.010512427 0.026430047 0.014569698 -9.2535056 0 384600 -9.2535056 -9.2535056 -7.7425197e-05 0.00031509772 -0.00023900843 -0.00030836487 -9.2535056 0 384618 -9.2535056 -9.2535056 -0.00017493183 -0.00036252361 -0.00015874987 -3.5220074e-06 -9.2535056 0 Loop time of 1.81493 on 1 procs for 600 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 = -9.2532330725 -9.25350564021 -9.25350564021 Force two-norm initial, final = 0.0655119 1.25045e-06 Force max component initial, final = 0.0637394 9.62442e-07 Final line search alpha, max atom move = 1 9.62442e-07 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 94.28 Neigh | 0.0069096 | 0.0069096 | 0.0069096 | 0.0 | 0.38 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 1.06 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.07655 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 384618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384618 -9.2504843 -9.2504843 6.1395717 -1.9434054 1.172294 19.189827 -9.2504843 0 384700 -9.2506571 -9.2506571 -1.3944639 -0.94001166 -0.68953863 -2.5538414 -9.2506571 0 384800 -9.2506599 -9.2506599 -0.053986181 -0.072937232 -0.09785274 0.008831431 -9.2506599 0 384900 -9.25066 -9.25066 0.038127197 0.021436789 0.013447924 0.079496879 -9.25066 0 385000 -9.25066 -9.25066 -0.00030374133 -0.0032334785 0.00446752 -0.0021452654 -9.25066 0 385100 -9.25066 -9.25066 -2.4215456e-05 -0.00035964253 0.0011471889 -0.00086019278 -9.25066 0 385200 -9.25066 -9.25066 -5.1385026e-06 6.7260102e-06 6.2528646e-06 -2.8394383e-05 -9.25066 0 385251 -9.25066 -9.25066 -1.913817e-05 -2.2788073e-05 -7.2007551e-06 -2.7425682e-05 -9.25066 0 Loop time of 2.05295 on 1 procs for 633 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25048429276 -9.25065996387 -9.25065996387 Force two-norm initial, final = 0.0523628 9.6951e-08 Force max component initial, final = 0.0509436 7.28072e-08 Final line search alpha, max atom move = 1 7.28072e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8839 | 1.8839 | 1.8839 | 0.0 | 91.77 Neigh | 0.022631 | 0.022631 | 0.022631 | 0.0 | 1.10 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 1.87 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.06 Other | | 0.1067 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385251 -9.2484496 -9.2484496 3.9227551 -1.9815914 0.39750772 13.352349 -9.2484496 0 385300 -9.2485392 -9.2485392 -0.07128741 -1.1260551 0.48000795 0.43218489 -9.2485392 0 385400 -9.2485414 -9.2485414 0.0076439761 0.018070921 -0.018415581 0.023276588 -9.2485414 0 385500 -9.2485414 -9.2485414 -0.00096595589 -0.0013669704 0.001912006 -0.0034429032 -9.2485414 0 385600 -9.2485414 -9.2485414 -9.0259869e-05 -3.4670499e-05 -0.0001454611 -9.0648006e-05 -9.2485414 0 385624 -9.2485414 -9.2485414 -4.7243416e-08 -2.0043385e-06 1.0211369e-06 8.4147133e-07 -9.2485414 0 Loop time of 1.34946 on 1 procs for 373 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24844955564 -9.24854143085 -9.24854143085 Force two-norm initial, final = 0.0366645 1.913e-07 Force max component initial, final = 0.0354565 4.38185e-08 Final line search alpha, max atom move = 0.5 2.19092e-08 Iterations, force evaluations = 373 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 93.70 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 1.55 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 2.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.04 Other | | 0.03212 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 385624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385624 -9.247098 -9.247098 3.0019276 -1.0101572 0.54982822 9.4661119 -9.247098 0 385700 -9.2471409 -9.2471409 0.20989476 0.49545755 0.21055926 -0.076332535 -9.2471409 0 385800 -9.2471419 -9.2471419 0.001449343 0.026482141 0.0045780924 -0.026712204 -9.2471419 0 385900 -9.2471419 -9.2471419 0.0076959473 0.018369706 0.0065973467 -0.0018792112 -9.2471419 0 386000 -9.2471419 -9.2471419 -0.010672295 -0.017114384 -0.0051888676 -0.009713632 -9.2471419 0 386100 -9.2471419 -9.2471419 0.0043133088 -0.0060386257 0.010740598 0.0082379536 -9.2471419 0 386200 -9.2471419 -9.2471419 0.0034825257 0.0070391129 0.00098063056 0.0024278336 -9.2471419 0 386300 -9.2471419 -9.2471419 -0.0008472662 -0.00030267908 0.0038810084 -0.0061201279 -9.2471419 0 386400 -9.2471419 -9.2471419 0.00022908493 -0.00015624552 -0.0012454355 0.0020889358 -9.2471419 0 386500 -9.2471419 -9.2471419 -2.1361887e-06 -1.8895559e-06 -2.312568e-06 -2.2064422e-06 -9.2471419 0 386600 -9.2471419 -9.2471419 -4.5263958e-08 -2.0850682e-07 1.9902178e-07 -1.2630683e-07 -9.2471419 0 386693 -9.2471419 -9.2471419 1.6121724e-09 -3.606322e-11 2.3123464e-09 2.560234e-09 -9.2471419 0 Loop time of 2.95453 on 1 procs for 1069 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 = -9.24709797008 -9.24714190917 -9.24714190917 Force two-norm initial, final = 0.025841 1.00787e-11 Force max component initial, final = 0.0251415 6.79984e-12 Final line search alpha, max atom move = 1 6.79984e-12 Iterations, force evaluations = 1069 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7826 | 2.7826 | 2.7826 | 0.0 | 94.18 Neigh | 0.0026553 | 0.0026553 | 0.0026553 | 0.0 | 0.09 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 1.19 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.05 Other | | 0.1321 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 386693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386693 -9.2464214 -9.2464214 1.5036165 -0.5008401 0.26706392 4.7446256 -9.2464214 0 386700 -9.2464291 -9.2464291 -0.10112713 -0.17752771 -0.087433085 -0.038420604 -9.2464291 0 386800 -9.2464326 -9.2464326 0.021947898 0.029783524 0.0005573043 0.035502866 -9.2464326 0 386900 -9.2464326 -9.2464326 -0.0078798067 -0.001480263 -0.011039219 -0.011119938 -9.2464326 0 387000 -9.2464326 -9.2464326 0.0013930393 0.0031866278 0.0026335868 -0.0016410965 -9.2464326 0 387100 -9.2464326 -9.2464326 0.002083042 0.0041409743 0.0016098775 0.00049827416 -9.2464326 0 387200 -9.2464326 -9.2464326 -4.5112994e-07 3.5847165e-06 1.0245271e-05 -1.5183377e-05 -9.2464326 0 387213 -9.2464326 -9.2464326 2.4371315e-07 8.1152296e-07 2.3099954e-07 -3.1138306e-07 -9.2464326 0 Loop time of 1.63098 on 1 procs for 520 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 = -9.24642142614 -9.24643264418 -9.24643264418 Force two-norm initial, final = 0.0129493 3.35168e-09 Force max component initial, final = 0.0126033 2.15583e-09 Final line search alpha, max atom move = 1 2.15583e-09 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.524 | 1.524 | 1.524 | 0.0 | 93.44 Neigh | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.13 Comm | 0.028315 | 0.028315 | 0.028315 | 0.0 | 1.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.07576 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387213 -9.2464115 -9.2464115 -0.57711111 -0.015634675 -0.91720499 -0.79849366 -9.2464115 0 387300 -9.2464116 -9.2464116 -0.0034376633 -0.0064807532 -0.0020086324 -0.0018236042 -9.2464116 0 387400 -9.2464116 -9.2464116 0.00016674547 0.00017665041 0.00021596369 0.0001076223 -9.2464116 0 387500 -9.2464116 -9.2464116 -1.873869e-05 -1.5056874e-05 -2.0761833e-05 -2.0397363e-05 -9.2464116 0 387568 -9.2464116 -9.2464116 -2.3429326e-06 -8.9243428e-06 -4.2103919e-06 6.1059368e-06 -9.2464116 0 Loop time of 1.56372 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24641150061 -9.24641164686 -9.24641164686 Force two-norm initial, final = 0.00323416 3.16479e-08 Force max component initial, final = 0.00243657 2.3707e-08 Final line search alpha, max atom move = 1 2.3707e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 0.66 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.03 Other | | 0.04733 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387568 -9.2470671 -9.2470671 -1.3750787 0.50537656 -0.28008284 -4.3505298 -9.2470671 0 387600 -9.2470762 -9.2470762 0.025750766 0.031324627 -0.019463232 0.065390903 -9.2470762 0 387700 -9.2470768 -9.2470768 -0.0031243995 -0.0022650132 -0.0048133576 -0.0022948278 -9.2470768 0 387800 -9.2470768 -9.2470768 0.0034516027 0.0096728481 0.00070402223 -2.2062356e-05 -9.2470768 0 387900 -9.2470768 -9.2470768 8.5159648e-06 0.00013072355 -0.0004698956 0.00036471994 -9.2470768 0 387909 -9.2470768 -9.2470768 1.5770562e-05 2.974685e-05 9.7797911e-06 7.7850466e-06 -9.2470768 0 Loop time of 1.48517 on 1 procs for 341 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24706708544 -9.2470768183 -9.2470768183 Force two-norm initial, final = 0.0118917 1.17077e-07 Force max component initial, final = 0.011557 7.90153e-08 Final line search alpha, max atom move = 1 7.90153e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 94.47 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 2.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.04 Other | | 0.04867 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387909 -9.2483927 -9.2483927 -2.7618868 0.96720642 -0.53717307 -8.7156936 -9.2483927 0 388000 -9.2484325 -9.2484325 0.036604892 0.040490684 -0.0087850045 0.078108995 -9.2484325 0 388100 -9.2484326 -9.2484326 -1.4662077e-05 -0.0022364838 0.001483062 0.00070943551 -9.2484326 0 388200 -9.2484326 -9.2484326 4.6128849e-05 -0.00023194075 -0.00050090396 0.00087123126 -9.2484326 0 388300 -9.2484326 -9.2484326 0.0002380434 -0.00027282077 0.00024678566 0.0007401653 -9.2484326 0 388400 -9.2484326 -9.2484326 -7.9032334e-06 -2.0909766e-05 -2.8012531e-05 2.5212597e-05 -9.2484326 0 388403 -9.2484326 -9.2484326 -8.1492184e-05 -6.6693626e-05 -9.2583148e-05 -8.5199778e-05 -9.2484326 0 Loop time of 1.81787 on 1 procs for 494 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 = -9.24839269703 -9.24843256666 -9.24843256666 Force two-norm initial, final = 0.0238071 3.79246e-07 Force max component initial, final = 0.0231513 2.45896e-07 Final line search alpha, max atom move = 1 2.45896e-07 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7094 | 1.7094 | 1.7094 | 0.0 | 94.03 Neigh | 0.0038407 | 0.0038407 | 0.0038407 | 0.0 | 0.21 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 1.06 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.08418 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 388403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388403 -9.2504014 -9.2504014 -4.1196212 1.3843475 -0.78978317 -12.953428 -9.2504014 0 388500 -9.2504902 -9.2504902 -0.044508515 0.10377903 0.075111904 -0.31241648 -9.2504902 0 388600 -9.2504912 -9.2504912 0.0014906075 -0.15196448 0.059331632 0.09710467 -9.2504912 0 388700 -9.2504912 -9.2504912 -0.0094422266 0.047649479 -0.073689929 -0.0022862296 -9.2504912 0 388800 -9.2504912 -9.2504912 0.025375308 0.029116802 0.024194306 0.022814816 -9.2504912 0 388900 -9.2504912 -9.2504912 0.0094393764 0.013050858 0.015730656 -0.00046338474 -9.2504912 0 389000 -9.2504912 -9.2504912 0.00092810461 0.00028426108 0.0043209217 -0.001820869 -9.2504912 0 389095 -9.2504912 -9.2504912 -7.7314746e-06 -2.4772341e-05 -4.532683e-06 6.1106e-06 -9.2504912 0 Loop time of 2.76508 on 1 procs for 692 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25040135117 -9.25049124732 -9.25049124732 Force two-norm initial, final = 0.0353666 7.05848e-08 Force max component initial, final = 0.0344032 6.57783e-08 Final line search alpha, max atom move = 1 6.57783e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6308 | 2.6308 | 2.6308 | 0.0 | 95.14 Neigh | 0.0058713 | 0.0058713 | 0.0058713 | 0.0 | 0.21 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 1.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.04 Other | | 0.09046 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389095 -9.2531072 -9.2531072 -5.443228 1.741543 -1.0370043 -17.034223 -9.2531072 0 389100 -9.2532128 -9.2532128 -2.3681086 -0.33705406 -0.037176927 -6.7300948 -9.2532128 0 389200 -9.2532657 -9.2532657 0.045261002 0.032681684 0.042671751 0.06042957 -9.2532657 0 389300 -9.2532659 -9.2532659 0.030965679 0.044312275 0.10114691 -0.052562152 -9.2532659 0 389400 -9.253266 -9.253266 0.030794915 0.043449939 0.022368258 0.026566547 -9.253266 0 389500 -9.253266 -9.253266 -0.009556721 -0.021630878 0.0054772137 -0.012516499 -9.253266 0 389600 -9.253266 -9.253266 -0.00028363134 -0.0036238379 0.00098885391 0.00178409 -9.253266 0 389700 -9.253266 -9.253266 4.2723554e-05 -2.7709574e-06 -6.8021863e-05 0.00019896348 -9.253266 0 389800 -9.253266 -9.253266 1.3357883e-06 2.5960449e-06 8.1360074e-07 5.9771933e-07 -9.253266 0 389811 -9.253266 -9.253266 4.0904947e-07 1.4008991e-06 -1.1765773e-07 -5.6092966e-08 -9.253266 0 Loop time of 2.87434 on 1 procs for 716 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25310723339 -9.25326602751 -9.25326602751 Force two-norm initial, final = 0.0464874 1.26426e-07 Force max component initial, final = 0.0452322 2.26481e-08 Final line search alpha, max atom move = 0.5 1.1324e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6687 | 2.6687 | 2.6687 | 0.0 | 92.84 Neigh | 0.0041857 | 0.0041857 | 0.0041857 | 0.0 | 0.15 Comm | 0.041686 | 0.041686 | 0.041686 | 0.0 | 1.45 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.05 Other | | 0.1583 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 389811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389811 -9.2565508 -9.2565508 -6.1157271 2.7918051 -1.1234437 -20.015543 -9.2565508 0 389900 -9.2567822 -9.2567822 -0.043397116 -0.20870667 0.2896631 -0.21114777 -9.2567822 0 390000 -9.2567843 -9.2567843 0.1950109 0.093726882 0.29550871 0.1957971 -9.2567843 0 390100 -9.2567844 -9.2567844 0.013570281 0.038903549 -0.02287719 0.024684485 -9.2567844 0 390200 -9.2567844 -9.2567844 0.010143 0.0038824089 0.036191892 -0.0096452998 -9.2567844 0 390300 -9.2567844 -9.2567844 0.0068995659 -0.006618469 -0.0089862348 0.036303401 -9.2567844 0 390400 -9.2567844 -9.2567844 -0.017030915 -0.0090832753 -0.020452393 -0.021557076 -9.2567844 0 390500 -9.2567844 -9.2567844 0.0020456549 0.0044519732 0.0018080962 -0.0001231048 -9.2567844 0 390600 -9.2567844 -9.2567844 -0.0018986898 -0.0012972756 -0.0015039027 -0.0028948911 -9.2567844 0 390700 -9.2567844 -9.2567844 9.2965863e-07 1.1674872e-06 1.1891538e-06 4.323349e-07 -9.2567844 0 390800 -9.2567844 -9.2567844 2.1916316e-10 1.8833832e-10 -1.8024879e-09 2.2716391e-09 -9.2567844 0 390816 -9.2567844 -9.2567844 1.7440834e-09 2.4944477e-09 3.0543152e-09 -3.1651259e-10 -9.2567844 0 Loop time of 3.31368 on 1 procs for 1005 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25655081767 -9.25678441203 -9.25678441203 Force two-norm initial, final = 0.0549141 1.32504e-11 Force max component initial, final = 0.0531343 8.10594e-12 Final line search alpha, max atom move = 0.5 4.05297e-12 Iterations, force evaluations = 1005 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1435 | 3.1435 | 3.1435 | 0.0 | 94.86 Neigh | 0.0050807 | 0.0050807 | 0.0050807 | 0.0 | 0.15 Comm | 0.042645 | 0.042645 | 0.042645 | 0.0 | 1.29 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.04 Other | | 0.1209 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390816 -9.2606803 -9.2606803 -7.5949446 2.7373235 -1.2747648 -24.247392 -9.2606803 0 390900 -9.2610024 -9.2610024 0.14531973 1.0168636 -0.10644644 -0.47445802 -9.2610024 0 391000 -9.2610122 -9.2610122 0.33137104 0.073727553 0.18198054 0.73840504 -9.2610122 0 391100 -9.2610142 -9.2610142 0.012421951 0.052603945 -0.3033261 0.28798801 -9.2610142 0 391200 -9.2610167 -9.2610167 -0.037500624 0.036792751 -0.1017318 -0.047562819 -9.2610167 0 391300 -9.2610168 -9.2610168 0.00066473876 -0.0005269537 0.0091515855 -0.0066304155 -9.2610168 0 391400 -9.2610168 -9.2610168 -0.00057181254 -0.013014052 0.0060537444 0.0052448695 -9.2610168 0 391500 -9.2610168 -9.2610168 0.0039756426 0.0016987106 -0.0067739439 0.017002161 -9.2610168 0 391600 -9.2610168 -9.2610168 0.002336183 0.0056181931 0.0050962918 -0.0037059361 -9.2610168 0 391700 -9.2610168 -9.2610168 -0.0003099867 -0.00021150137 -0.00027505816 -0.00044340056 -9.2610168 0 391800 -9.2610168 -9.2610168 5.5218882e-06 -3.3583826e-05 -2.2665167e-05 7.2814658e-05 -9.2610168 0 391839 -9.2610168 -9.2610168 -1.8945309e-06 5.9222892e-07 -6.0176086e-07 -5.6740609e-06 -9.2610168 0 Loop time of 3.10459 on 1 procs for 1023 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26068029051 -9.26101679128 -9.26101679128 Force two-norm initial, final = 0.0662136 1.58987e-08 Force max component initial, final = 0.0643485 1.50585e-08 Final line search alpha, max atom move = 1 1.50585e-08 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.926 | 2.926 | 2.926 | 0.0 | 94.25 Neigh | 0.010133 | 0.010133 | 0.010133 | 0.0 | 0.33 Comm | 0.050769 | 0.050769 | 0.050769 | 0.0 | 1.64 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.05 Other | | 0.1157 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 391839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391839 -9.2654738 -9.2654738 -9.8571103 0.89344267 -2.2004242 -28.26435 -9.2654738 0 391900 -9.2659137 -9.2659137 -0.19919356 -5.0671092 1.9800717 2.4894569 -9.2659137 0 392000 -9.2659267 -9.2659267 -0.15351092 -0.28938229 -0.20572482 0.034574344 -9.2659267 0 392100 -9.2659268 -9.2659268 0.06595211 0.031384485 0.024277668 0.14219418 -9.2659268 0 392200 -9.2659268 -9.2659268 0.0001423271 0.00059358663 -0.00029843179 0.00013182647 -9.2659268 0 392300 -9.2659268 -9.2659268 0.00048692832 7.0538936e-05 0.00080501995 0.00058522608 -9.2659268 0 392322 -9.2659268 -9.2659268 -0.000174954 1.6823151e-06 -0.00020831098 -0.00031823332 -9.2659268 0 Loop time of 2.14056 on 1 procs for 483 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26547377973 -9.26592683491 -9.26592683491 Force two-norm initial, final = 0.0768038 1.12072e-06 Force max component initial, final = 0.0749806 8.44227e-07 Final line search alpha, max atom move = 1 8.44227e-07 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9893 | 1.9893 | 1.9893 | 0.0 | 92.93 Neigh | 0.030358 | 0.030358 | 0.030358 | 0.0 | 1.42 Comm | 0.030632 | 0.030632 | 0.030632 | 0.0 | 1.43 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.08921 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 392322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392322 -9.2708507 -9.2708507 -9.6792276 2.018267 -1.8245569 -29.231393 -9.2708507 0 392400 -9.2713461 -9.2713461 0.28527582 -0.34324225 1.2363047 -0.037235025 -9.2713461 0 392500 -9.2713574 -9.2713574 0.028878946 -0.0047414998 -0.032510527 0.12388886 -9.2713574 0 392600 -9.2713601 -9.2713601 -0.0071994578 -0.020561296 -0.014636443 0.013599365 -9.2713601 0 392700 -9.2713601 -9.2713601 0.010681623 0.0088934477 0.015451441 0.007699982 -9.2713601 0 392800 -9.2713601 -9.2713601 -0.0013648784 0.0031157108 -0.0011041823 -0.0061061637 -9.2713601 0 392900 -9.2713601 -9.2713601 -0.00010760273 0.00032880265 -0.00060058499 -5.1025861e-05 -9.2713601 0 392967 -9.2713601 -9.2713601 1.7840921e-05 0.00016866548 2.1064905e-05 -0.00013620762 -9.2713601 0 Loop time of 1.58743 on 1 procs for 645 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27085069064 -9.27136014287 -9.27136014287 Force two-norm initial, final = 0.0795696 6.04446e-07 Force max component initial, final = 0.0775099 4.46985e-07 Final line search alpha, max atom move = 1 4.46985e-07 Iterations, force evaluations = 645 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 94.34 Neigh | 0.010536 | 0.010536 | 0.010536 | 0.0 | 0.66 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 1.29 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.05766 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 392967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392967 -9.2764382 -9.2764382 -9.8423304 1.6354348 -1.773251 -29.389175 -9.2764382 0 393000 -9.2769268 -9.2769268 -0.82040962 -1.5188435 -1.4065527 0.46416732 -9.2769268 0 393100 -9.2769595 -9.2769595 -0.045916757 0.0021576577 0.14129212 -0.28120005 -9.2769595 0 393200 -9.2769599 -9.2769599 -0.041535564 -0.0017540912 -0.035876227 -0.086976374 -9.2769599 0 393300 -9.2769601 -9.2769601 -0.0050304592 0.0075883908 0.0023990342 -0.025078803 -9.2769601 0 393400 -9.2769602 -9.2769602 -0.002224458 -0.0011750015 -0.00044931542 -0.0050490571 -9.2769602 0 393480 -9.2769602 -9.2769602 0.00014986695 -0.00066825756 4.8772491e-05 0.0010690859 -9.2769602 0 Loop time of 1.72576 on 1 procs for 513 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27643819022 -9.27696015313 -9.27696015313 Force two-norm initial, final = 0.079935 3.50457e-06 Force max component initial, final = 0.077892 2.83364e-06 Final line search alpha, max atom move = 1 2.83364e-06 Iterations, force evaluations = 513 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5632 | 1.5632 | 1.5632 | 0.0 | 90.58 Neigh | 0.028922 | 0.028922 | 0.028922 | 0.0 | 1.68 Comm | 0.054106 | 0.054106 | 0.054106 | 0.0 | 3.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.05 Other | | 0.0785 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 393480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393480 -9.2817378 -9.2817378 -9.1234224 1.1888311 -1.6196537 -26.939445 -9.2817378 0 393500 -9.2821167 -9.2821167 0.51323625 0.030101818 5.1921015 -3.6824946 -9.2821167 0 393600 -9.2821775 -9.2821775 -0.31753042 0.23349761 -0.54888228 -0.63720659 -9.2821775 0 393700 -9.2821793 -9.2821793 -0.0038011976 0.051655891 -0.04934763 -0.013711854 -9.2821793 0 393800 -9.2821793 -9.2821793 0.001021613 0.0014859306 -0.00060766559 0.0021865741 -9.2821793 0 393900 -9.2821793 -9.2821793 7.4581498e-05 0.00073941324 -0.00070495655 0.0001892878 -9.2821793 0 393906 -9.2821793 -9.2821793 -0.00018363258 -0.00016615532 3.9790991e-06 -0.00038872153 -9.2821793 0 Loop time of 1.1674 on 1 procs for 426 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 = -9.28173775719 -9.28217932482 -9.28217932482 Force two-norm initial, final = 0.0732374 1.28193e-06 Force max component initial, final = 0.0713674 1.02987e-06 Final line search alpha, max atom move = 1 1.02987e-06 Iterations, force evaluations = 426 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 94.08 Neigh | 0.010169 | 0.010169 | 0.010169 | 0.0 | 0.87 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 1.35 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.04222 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 393906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393906 -9.2859997 -9.2859997 -7.7948274 -0.53938784 -1.7335277 -21.111567 -9.2859997 0 394000 -9.2862598 -9.2862598 -0.32221573 -0.73351594 -0.43248909 0.19935784 -9.2862598 0 394100 -9.2862643 -9.2862643 -0.22964561 -0.65140196 -0.30188104 0.26434617 -9.2862643 0 394200 -9.286266 -9.286266 0.13301945 0.25783351 0.11984121 0.02138362 -9.286266 0 394300 -9.286268 -9.286268 0.040484686 0.013518985 0.077148649 0.030786424 -9.286268 0 394400 -9.2862681 -9.2862681 0.0042621099 -0.012616596 0.0012243447 0.024178581 -9.2862681 0 394500 -9.2862681 -9.2862681 0.0015207147 0.00075377554 0.0015219076 0.002286461 -9.2862681 0 394600 -9.2862681 -9.2862681 0.0032332673 0.003263665 0.0047497222 0.0016864146 -9.2862681 0 394700 -9.2862681 -9.2862681 -0.0061079888 -0.006545572 -0.0074902708 -0.0042881235 -9.2862681 0 394780 -9.2862681 -9.2862681 -1.8161463e-05 -4.4935174e-06 5.1299225e-06 -5.5120793e-05 -9.2862681 0 Loop time of 2.97644 on 1 procs for 874 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 = -9.28599970775 -9.2862680588 -9.2862680588 Force two-norm initial, final = 0.0574469 1.63668e-07 Force max component initial, final = 0.0559061 1.45973e-07 Final line search alpha, max atom move = 1 1.45973e-07 Iterations, force evaluations = 874 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7137 | 2.7137 | 2.7137 | 0.0 | 91.17 Neigh | 0.031507 | 0.031507 | 0.031507 | 0.0 | 1.06 Comm | 0.081491 | 0.081491 | 0.081491 | 0.0 | 2.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.05 Other | | 0.1479 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 394780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394780 -9.2882928 -9.2882928 -3.7606999 -0.67788953 0.14979455 -10.754005 -9.2882928 0 394800 -9.2883539 -9.2883539 -0.32414354 -0.18642447 -0.15438655 -0.63161962 -9.2883539 0 394900 -9.2883604 -9.2883604 -0.096386141 -0.075748777 -0.082268087 -0.13114156 -9.2883604 0 395000 -9.2883604 -9.2883604 -9.6817681e-05 0.0073697365 -0.0084045762 0.00074438668 -9.2883604 0 395100 -9.2883604 -9.2883604 0.011814305 0.0062401063 0.013054085 0.016148725 -9.2883604 0 395180 -9.2883604 -9.2883604 -8.4260762e-06 -0.00014445522 -0.00022841666 0.00034759365 -9.2883604 0 Loop time of 2.02909 on 1 procs for 400 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 = -9.2882927877 -9.28836039388 -9.28836039388 Force two-norm initial, final = 0.0292199 1.44786e-06 Force max component initial, final = 0.0284689 9.2021e-07 Final line search alpha, max atom move = 1 9.2021e-07 Iterations, force evaluations = 400 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8439 | 1.8439 | 1.8439 | 0.0 | 90.87 Neigh | 0.0041285 | 0.0041285 | 0.0041285 | 0.0 | 0.20 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 1.52 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.013068 | 0.013068 | 0.013068 | 0.0 | 0.64 Other | | 0.1371 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 395180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395180 -9.2879949 -9.2879949 1.002263 -0.8658126 1.5142985 2.3583032 -9.2879949 0 395200 -9.2879978 -9.2879978 0.18241946 -0.049642832 -0.04810277 0.64500399 -9.2879978 0 395300 -9.2879982 -9.2879982 0.037137601 0.018551406 0.075051428 0.017809968 -9.2879982 0 395400 -9.2879982 -9.2879982 0.0030612504 0.002094489 0.0058873489 0.0012019134 -9.2879982 0 395500 -9.2879983 -9.2879983 0.0014939184 0.0020155258 0.0019711624 0.00049506718 -9.2879983 0 395540 -9.2879983 -9.2879983 -0.00054508641 -0.0012031657 -0.00060492534 0.00017283184 -9.2879983 0 Loop time of 1.76603 on 1 procs for 360 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28799493852 -9.28799825029 -9.28799825029 Force two-norm initial, final = 0.00789191 3.67342e-06 Force max component initial, final = 0.00624216 3.18488e-06 Final line search alpha, max atom move = 1 3.18488e-06 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 96.05 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.04 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 0.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.04 Other | | 0.05486 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395540 -9.285264 -9.285264 5.1005761 -2.427757 2.6122301 15.117255 -9.285264 0 395600 -9.2853807 -9.2853807 -0.33359036 -0.16220316 -0.074431903 -0.76413601 -9.2853807 0 395700 -9.2853867 -9.2853867 -0.089379832 -0.060810856 -0.036553525 -0.17077511 -9.2853867 0 395800 -9.285387 -9.285387 -0.035968263 0.0027136811 -0.072168742 -0.038449728 -9.285387 0 395900 -9.285387 -9.285387 0.0027152228 -0.0043187639 0.016246291 -0.0037818587 -9.285387 0 396000 -9.285387 -9.285387 -0.0021100918 0.0039542236 -0.0092449492 -0.0010395499 -9.285387 0 396100 -9.285387 -9.285387 -5.3634243e-05 -0.00030497985 0.00026936318 -0.00012528606 -9.285387 0 396175 -9.285387 -9.285387 0.00017319041 0.00028924105 2.5889517e-06 0.00022774123 -9.285387 0 Loop time of 3.24954 on 1 procs for 635 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28526402217 -9.28538700256 -9.28538700256 Force two-norm initial, final = 0.0420788 9.76795e-07 Force max component initial, final = 0.0400152 7.65855e-07 Final line search alpha, max atom move = 1 7.65855e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9392 | 2.9392 | 2.9392 | 0.0 | 90.45 Neigh | 0.019756 | 0.019756 | 0.019756 | 0.0 | 0.61 Comm | 0.071225 | 0.071225 | 0.071225 | 0.0 | 2.19 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.04 Other | | 0.2177 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396175 -9.2808979 -9.2808979 8.3936988 -3.015427 3.4113986 24.785125 -9.2808979 0 396200 -9.2811849 -9.2811849 -0.9612437 -2.0267758 -0.044404934 -0.81255035 -9.2811849 0 396300 -9.2812115 -9.2812115 -0.041559707 -0.031011278 -0.0076808375 -0.085987006 -9.2812115 0 396400 -9.2812117 -9.2812117 0.004651003 0.019329423 3.0462831e-05 -0.0054068773 -9.2812117 0 396500 -9.2812117 -9.2812117 -0.0046216672 -0.0023423367 -0.0030662924 -0.0084563726 -9.2812117 0 396600 -9.2812117 -9.2812117 -0.0020989802 0.0015715859 -0.0047142347 -0.0031542918 -9.2812117 0 396635 -9.2812117 -9.2812117 0.00012280396 0.00010141455 0.00031600651 -4.9009173e-05 -9.2812117 0 Loop time of 1.95627 on 1 procs for 460 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28089787048 -9.28121171097 -9.28121171097 Force two-norm initial, final = 0.0682934 1.43157e-06 Force max component initial, final = 0.0656182 8.36813e-07 Final line search alpha, max atom move = 1 8.36813e-07 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 95.36 Neigh | 0.0055494 | 0.0055494 | 0.0055494 | 0.0 | 0.28 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 0.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.06719 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 396635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396635 -9.2758527 -9.2758527 10.405766 -2.5349268 3.71866 30.033566 -9.2758527 0 396700 -9.2762884 -9.2762884 0.59851525 1.2033271 0.19990183 0.39231685 -9.2762884 0 396800 -9.2762954 -9.2762954 -0.061017756 -0.04776699 -0.13261787 -0.0026684132 -9.2762954 0 396900 -9.2762963 -9.2762963 -0.13882071 -0.1368279 0.020763912 -0.30039815 -9.2762963 0 397000 -9.2762967 -9.2762967 0.022634444 -0.02046167 0.091628751 -0.0032637499 -9.2762967 0 397100 -9.2762967 -9.2762967 0.0004443464 0.00018396544 -0.00047920981 0.0016282836 -9.2762967 0 397200 -9.2762967 -9.2762967 -0.00046215449 -3.0802084e-05 0.00059514099 -0.0019508024 -9.2762967 0 397300 -9.2762967 -9.2762967 -9.0005626e-06 -2.882884e-05 -0.00010450073 0.00010632789 -9.2762967 0 397341 -9.2762967 -9.2762967 -5.6023208e-09 1.582427e-08 -2.1417788e-08 -1.1213445e-08 -9.2762967 0 Loop time of 3.15306 on 1 procs for 706 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27585274969 -9.27629674455 -9.27629674455 Force two-norm initial, final = 0.0823101 5.57091e-09 Force max component initial, final = 0.079538 1.16055e-09 Final line search alpha, max atom move = 0.5 5.80273e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9187 | 2.9187 | 2.9187 | 0.0 | 92.57 Neigh | 0.005872 | 0.005872 | 0.005872 | 0.0 | 0.19 Comm | 0.060612 | 0.060612 | 0.060612 | 0.0 | 1.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.05 Other | | 0.1661 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 397341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397341 -9.2730449 -9.2730449 6.2180449 1.4101222 -0.93197275 18.175985 -9.2730449 0 397400 -9.2732086 -9.2732086 0.71441961 0.6686329 0.91889629 0.55572964 -9.2732086 0 397500 -9.2732116 -9.2732116 0.0098321646 0.0099874094 0.010748491 0.0087605928 -9.2732116 0 397600 -9.2732116 -9.2732116 0.0008456915 0.0011593035 0.00081923124 0.00055853974 -9.2732116 0 397700 -9.2732116 -9.2732116 5.1549379e-06 2.9914193e-06 3.4641705e-06 9.009224e-06 -9.2732116 0 397730 -9.2732116 -9.2732116 2.7608612e-05 1.8143833e-05 1.3175188e-05 5.1506815e-05 -9.2732116 0 Loop time of 1.55546 on 1 procs for 389 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 = -9.27304490648 -9.2732115844 -9.2732115844 Force two-norm initial, final = 0.0494803 1.48983e-07 Force max component initial, final = 0.0481542 1.36456e-07 Final line search alpha, max atom move = 1 1.36456e-07 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 92.84 Neigh | 0.003818 | 0.003818 | 0.003818 | 0.0 | 0.25 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 0.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.09177 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 397730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397730 -9.2676003 -9.2676003 10.777354 -3.0753128 2.9873715 32.420005 -9.2676003 0 397800 -9.268087 -9.268087 0.069461116 0.56060168 1.464272 -1.8164903 -9.268087 0 397900 -9.2680996 -9.2680996 0.12149991 0.38487111 -0.24633408 0.2259627 -9.2680996 0 398000 -9.2681001 -9.2681001 -0.030100749 0.01434573 -0.063652097 -0.04099588 -9.2681001 0 398100 -9.2681001 -9.2681001 -0.012229093 -0.015923717 -0.021802249 0.0010386874 -9.2681001 0 398200 -9.2681002 -9.2681002 0.0010126048 0.001502305 0.0026455157 -0.0011100063 -9.2681002 0 398300 -9.2681002 -9.2681002 -0.00047888232 -0.00080609073 -0.00054591417 -8.4642047e-05 -9.2681002 0 398376 -9.2681002 -9.2681002 1.2096015e-06 6.1693459e-05 8.8406092e-05 -0.00014647075 -9.2681002 0 Loop time of 2.36575 on 1 procs for 646 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26760033581 -9.2681001887 -9.2681001887 Force two-norm initial, final = 0.0886268 4.82573e-07 Force max component initial, final = 0.0859133 3.88131e-07 Final line search alpha, max atom move = 1 3.88131e-07 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2355 | 2.2355 | 2.2355 | 0.0 | 94.50 Neigh | 0.0091176 | 0.0091176 | 0.0091176 | 0.0 | 0.39 Comm | 0.046067 | 0.046067 | 0.046067 | 0.0 | 1.95 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.05 Other | | 0.07351 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 398376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398376 -9.2629959 -9.2629959 9.9010596 -2.9975078 2.6964331 30.004253 -9.2629959 0 398400 -9.2633733 -9.2633733 -1.6456608 -2.3454089 0.0036066722 -2.5951802 -9.2633733 0 398500 -9.2634175 -9.2634175 -0.048329594 0.38723831 0.4808423 -1.0130694 -9.2634175 0 398600 -9.2634229 -9.2634229 -0.073116299 -0.24820058 -0.030834368 0.059686054 -9.2634229 0 398700 -9.2634235 -9.2634235 -0.024867373 -0.058634345 0.025845219 -0.041812994 -9.2634235 0 398800 -9.2634236 -9.2634236 -0.001361112 -0.0065061641 0.0088062986 -0.0063834704 -9.2634236 0 398900 -9.2634236 -9.2634236 -0.0023825316 0.0045088663 -0.013068246 0.0014117849 -9.2634236 0 398946 -9.2634236 -9.2634236 0.00016446597 7.798171e-05 0.00012128162 0.00029413458 -9.2634236 0 Loop time of 2.06918 on 1 procs for 570 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 = -9.26299589731 -9.26342364616 -9.26342364616 Force two-norm initial, final = 0.0820357 1.02904e-06 Force max component initial, final = 0.079545 7.79772e-07 Final line search alpha, max atom move = 1 7.79772e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9513 | 1.9513 | 1.9513 | 0.0 | 94.30 Neigh | 0.0090346 | 0.0090346 | 0.0090346 | 0.0 | 0.44 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 1.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.07486 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 398946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398946 -9.2590865 -9.2590865 8.8603832 -3.2897742 2.9397881 26.931136 -9.2590865 0 399000 -9.2594109 -9.2594109 0.057291972 -0.58981624 -0.33121587 1.092908 -9.2594109 0 399100 -9.2594184 -9.2594184 0.15134782 0.31084978 0.039196313 0.10399737 -9.2594184 0 399200 -9.259419 -9.259419 0.028244486 -0.081094196 0.095795773 0.07003188 -9.259419 0 399300 -9.2594192 -9.2594192 -0.020251621 -0.021714832 -0.018852329 -0.020187703 -9.2594192 0 399400 -9.2594193 -9.2594193 -0.018361868 0.011861445 -0.010246786 -0.056700264 -9.2594193 0 399500 -9.2594193 -9.2594193 -0.00067001697 -6.9624461e-05 -0.0014520308 -0.00048839564 -9.2594193 0 399600 -9.2594193 -9.2594193 -0.00047471937 -0.0002359347 -0.0018133855 0.00062516208 -9.2594193 0 399668 -9.2594193 -9.2594193 3.473318e-07 -8.46189e-06 2.7467339e-05 -1.7963453e-05 -9.2594193 0 Loop time of 2.71971 on 1 procs for 722 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25908646798 -9.25941926777 -9.25941926777 Force two-norm initial, final = 0.0738572 1.81087e-07 Force max component initial, final = 0.0714271 7.28721e-08 Final line search alpha, max atom move = 0.5 3.6436e-08 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4914 | 2.4914 | 2.4914 | 0.0 | 91.61 Neigh | 0.0053201 | 0.0053201 | 0.0053201 | 0.0 | 0.20 Comm | 0.084277 | 0.084277 | 0.084277 | 0.0 | 3.10 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.05 Other | | 0.137 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 399668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399668 -9.2559281 -9.2559281 7.6169905 -1.8720598 2.2618769 22.461154 -9.2559281 0 399700 -9.2561438 -9.2561438 -0.20620227 -0.16133114 -0.12741179 -0.32986389 -9.2561438 0 399800 -9.2561594 -9.2561594 0.040549427 -0.0052797787 0.15211583 -0.025187765 -9.2561594 0 399900 -9.25616 -9.25616 0.018105593 0.029909399 -0.027022989 0.051430369 -9.25616 0 400000 -9.2561603 -9.2561603 0.0059963929 0.013676344 -0.037954937 0.042267772 -9.2561603 0 400100 -9.2561604 -9.2561604 -0.007819692 -0.0093193946 -0.0090108809 -0.0051288004 -9.2561604 0 400200 -9.2561604 -9.2561604 0.00033553662 0.00047247178 0.00039466448 0.00013947359 -9.2561604 0 400213 -9.2561604 -9.2561604 -0.0002502893 -0.00026501763 -0.00022168604 -0.00026416424 -9.2561604 0 Loop time of 2.33386 on 1 procs for 545 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25592814027 -9.25616039465 -9.25616039465 Force two-norm initial, final = 0.0613065 1.33442e-06 Force max component initial, final = 0.0595938 7.03396e-07 Final line search alpha, max atom move = 1 7.03396e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1637 | 2.1637 | 2.1637 | 0.0 | 92.71 Neigh | 0.0057914 | 0.0057914 | 0.0057914 | 0.0 | 0.25 Comm | 0.036344 | 0.036344 | 0.036344 | 0.0 | 1.56 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.1269 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 400213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400213 -9.2534883 -9.2534883 5.4025228 -1.8818477 1.3625986 16.726818 -9.2534883 0 400300 -9.2536235 -9.2536235 -0.10390012 -0.27014773 -0.078915915 0.037363294 -9.2536235 0 400400 -9.2536237 -9.2536237 -0.021652167 -0.040824837 -0.015397118 -0.0087345469 -9.2536237 0 400500 -9.2536237 -9.2536237 0.010644017 0.02108301 0.0093176497 0.0015313915 -9.2536237 0 400600 -9.2536237 -9.2536237 -0.00050259983 0.0014958049 -0.008009813 0.0050062086 -9.2536237 0 400700 -9.2536237 -9.2536237 -0.00060469832 -0.0016115654 -0.00019392127 -8.6082969e-06 -9.2536237 0 400800 -9.2536237 -9.2536237 -6.3854183e-06 0.00032627004 -1.799612e-05 -0.00032743018 -9.2536237 0 400861 -9.2536237 -9.2536237 -0.00034527438 -0.00040598651 -0.00072585272 9.6016101e-05 -9.2536237 0 Loop time of 2.50638 on 1 procs for 648 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 = -9.25348831827 -9.25362373512 -9.25362373512 Force two-norm initial, final = 0.045757 2.26307e-06 Force max component initial, final = 0.0443939 1.92687e-06 Final line search alpha, max atom move = 1 1.92687e-06 Iterations, force evaluations = 648 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3741 | 2.3741 | 2.3741 | 0.0 | 94.72 Neigh | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.96 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 0.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.04 Other | | 0.08315 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 400861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400861 -9.2517518 -9.2517518 3.1998329 -1.8285843 0.46642337 10.96166 -9.2517518 0 400900 -9.2518099 -9.2518099 0.13309728 -0.11039181 0.38498889 0.12469475 -9.2518099 0 401000 -9.251815 -9.251815 0.1173048 -0.025085755 0.22665647 0.1503437 -9.251815 0 401100 -9.2518155 -9.2518155 0.0070575954 0.015189192 -0.033943104 0.039926699 -9.2518155 0 401200 -9.2518155 -9.2518155 0.0040956104 0.029622687 0.0013028684 -0.018638724 -9.2518155 0 401300 -9.2518155 -9.2518155 0.00065069865 0.0056475045 0.0010229149 -0.0047183235 -9.2518155 0 401400 -9.2518155 -9.2518155 0.00012649088 0.0015927766 0.00039222229 -0.0016055262 -9.2518155 0 401500 -9.2518155 -9.2518155 0.00092714761 0.0048749037 0.0020084901 -0.0041019509 -9.2518155 0 401567 -9.2518155 -9.2518155 -3.7244724e-07 5.8403513e-06 -7.4782898e-06 5.2059683e-07 -9.2518155 0 Loop time of 2.77069 on 1 procs for 706 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25175184655 -9.25181551892 -9.25181551892 Force two-norm initial, final = 0.0302087 1.92258e-07 Force max component initial, final = 0.0290998 3.24156e-08 Final line search alpha, max atom move = 0.5 1.62078e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6006 | 2.6006 | 2.6006 | 0.0 | 93.86 Neigh | 0.0052626 | 0.0052626 | 0.0052626 | 0.0 | 0.19 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 1.35 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.05 Other | | 0.1261 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 401567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401567 -9.2507128 -9.2507128 2.2791041 -0.81473184 0.54757826 7.1044659 -9.2507128 0 401600 -9.2507368 -9.2507368 -0.18710169 -0.15778917 -0.198696 -0.2048199 -9.2507368 0 401700 -9.2507379 -9.2507379 -0.057134732 -0.01528916 -0.065618038 -0.090496999 -9.2507379 0 401800 -9.250738 -9.250738 0.0047620834 -0.0077728701 0.026585173 -0.004526053 -9.250738 0 401900 -9.250738 -9.250738 0.0021098608 -0.0018190521 0.0034181072 0.0047305273 -9.250738 0 402000 -9.250738 -9.250738 0.00031838461 -9.0586083e-05 -0.00027147782 0.0013172177 -9.250738 0 402100 -9.250738 -9.250738 -8.6237143e-06 -1.4002149e-05 -1.3299069e-05 1.4300758e-06 -9.250738 0 402104 -9.250738 -9.250738 -0.00010921582 -0.00012661903 -0.00015752136 -4.3507077e-05 -9.250738 0 Loop time of 1.70275 on 1 procs for 537 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25071281673 -9.25073795604 -9.25073795604 Force two-norm initial, final = 0.0194341 5.49879e-07 Force max component initial, final = 0.018863 4.18274e-07 Final line search alpha, max atom move = 1 4.18274e-07 Iterations, force evaluations = 537 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6088 | 1.6088 | 1.6088 | 0.0 | 94.48 Neigh | 0.0030367 | 0.0030367 | 0.0030367 | 0.0 | 0.18 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.07358 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 402104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402104 -9.250362 -9.250362 0.77772575 -0.26283705 0.17626204 2.4197523 -9.250362 0 402200 -9.2503649 -9.2503649 0.051751623 0.032012455 -0.0097297878 0.1329722 -9.2503649 0 402300 -9.250365 -9.250365 0.0011594304 0.0009022641 0.0019154872 0.00066053979 -9.250365 0 402400 -9.250365 -9.250365 0.0049532114 0.010205667 0.0050917266 -0.0004377599 -9.250365 0 402474 -9.250365 -9.250365 0.00055370553 0.0012945738 0.00031473836 5.1804459e-05 -9.250365 0 Loop time of 1.60931 on 1 procs for 370 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25036199301 -9.25036496013 -9.25036496013 Force two-norm initial, final = 0.00661316 3.7545e-06 Force max component initial, final = 0.00642534 3.43771e-06 Final line search alpha, max atom move = 1 3.43771e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 95.74 Neigh | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 0.81 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.04 Other | | 0.05393 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402474 -9.250691 -9.250691 -0.6827499 0.27911814 -0.18115304 -2.1462148 -9.250691 0 402500 -9.2506931 -9.2506931 -0.053820898 -0.077011213 -0.01278863 -0.07166285 -9.2506931 0 402600 -9.2506933 -9.2506933 0.00033553017 -0.00014723199 0.001228095 -7.4272548e-05 -9.2506933 0 402700 -9.2506933 -9.2506933 -0.00010864951 0.00018390603 -6.411996e-05 -0.0004457346 -9.2506933 0 402769 -9.2506933 -9.2506933 -3.5136931e-05 -5.1433761e-05 -1.4357038e-05 -3.9619994e-05 -9.2506933 0 Loop time of 1.25437 on 1 procs for 295 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25069095249 -9.25069332401 -9.25069332401 Force two-norm initial, final = 0.00588429 1.7704e-07 Force max component initial, final = 0.00569921 1.36576e-07 Final line search alpha, max atom move = 1 1.36576e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 94.10 Neigh | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.09 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.42 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.04 Other | | 0.05457 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402769 -9.2517029 -9.2517029 -2.1070801 0.7943544 -0.52998992 -6.5856047 -9.2517029 0 402800 -9.2517244 -9.2517244 0.32716978 0.26413129 0.26188543 0.45549262 -9.2517244 0 402900 -9.2517256 -9.2517256 -0.080129594 -0.051750924 -0.048871335 -0.13976652 -9.2517256 0 403000 -9.2517256 -9.2517256 0.0052893138 0.012806283 0.01798606 -0.014924402 -9.2517256 0 403100 -9.2517256 -9.2517256 0.0021659041 0.0012664267 0.0017124631 0.0035188224 -9.2517256 0 403124 -9.2517256 -9.2517256 -1.3633587e-07 9.9373664e-06 -1.4592657e-05 4.2462833e-06 -9.2517256 0 Loop time of 1.26787 on 1 procs for 355 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25170287293 -9.25172563946 -9.25172563946 Force two-norm initial, final = 0.0180309 3.17947e-07 Force max component initial, final = 0.0174873 8.66759e-08 Final line search alpha, max atom move = 0.5 4.3338e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 94.78 Neigh | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 0.15 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 2.11 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.03 Other | | 0.03698 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403124 -9.2534056 -9.2534056 -3.4942559 1.2754051 -0.87246334 -10.88571 -9.2534056 0 403200 -9.253471 -9.253471 0.27183577 0.032741939 0.31336671 0.46939867 -9.253471 0 403300 -9.2534714 -9.2534714 -0.034849988 -0.026454991 -0.015917071 -0.062177902 -9.2534714 0 403400 -9.2534714 -9.2534714 0.087879411 0.13287361 0.0703466 0.060418027 -9.2534714 0 403500 -9.2534715 -9.2534715 0.0010843475 -0.00042920503 0.0016984798 0.0019837676 -9.2534715 0 403600 -9.2534715 -9.2534715 0.00078912093 0.0020669204 9.2655309e-05 0.00020778705 -9.2534715 0 403700 -9.2534715 -9.2534715 6.7836518e-05 -2.0286455e-05 9.4692916e-05 0.00012910309 -9.2534715 0 403800 -9.2534715 -9.2534715 4.0028311e-07 1.0510001e-06 7.6628677e-07 -6.1643758e-07 -9.2534715 0 403830 -9.2534715 -9.2534715 -3.6717093e-10 9.4674768e-09 -3.5705897e-09 -6.9983999e-09 -9.2534715 0 Loop time of 1.73945 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25340562154 -9.25347146941 -9.25347146941 Force two-norm initial, final = 0.0297923 1.02504e-09 Force max component initial, final = 0.0289028 1.84897e-10 Final line search alpha, max atom move = 0.5 9.24485e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6529 | 1.6529 | 1.6529 | 0.0 | 95.02 Neigh | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 0.16 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 1.20 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.05 Other | | 0.0619 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 403830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403830 -9.2558227 -9.2558227 -4.8564409 1.7180104 -1.2217156 -15.065617 -9.2558227 0 403900 -9.2559438 -9.2559438 0.049595512 -0.24043916 -0.23650395 0.62572964 -9.2559438 0 404000 -9.255946 -9.255946 -0.18594258 -0.17886463 -0.10470927 -0.27425383 -9.255946 0 404100 -9.2559463 -9.2559463 0.097567101 0.16223387 0.11088959 0.019577849 -9.2559463 0 404200 -9.2559464 -9.2559464 0.033521188 0.015547599 -0.013624643 0.098640607 -9.2559464 0 404300 -9.2559464 -9.2559464 0.0033096578 0.0056927494 0.0029336964 0.0013025277 -9.2559464 0 404400 -9.2559464 -9.2559464 -0.0023278177 -0.0043357012 -0.0013299713 -0.0013177807 -9.2559464 0 404486 -9.2559464 -9.2559464 9.9611386e-06 9.9027493e-05 -3.1540572e-05 -3.7603504e-05 -9.2559464 0 Loop time of 1.79052 on 1 procs for 656 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25582269507 -9.25594641536 -9.25594641536 Force two-norm initial, final = 0.0412201 2.93843e-07 Force max component initial, final = 0.0399932 2.62809e-07 Final line search alpha, max atom move = 1 2.62809e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 92.69 Neigh | 0.0050585 | 0.0050585 | 0.0050585 | 0.0 | 0.28 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 1.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.06 Other | | 0.1033 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404486 -9.2589603 -9.2589603 -5.5336641 2.8612582 -1.3852097 -18.077041 -9.2589603 0 404500 -9.2591157 -9.2591157 -0.74985493 -1.0579523 1.2875872 -2.4791996 -9.2591157 0 404600 -9.2591495 -9.2591495 -0.20828482 -0.10644954 -0.24955017 -0.26885475 -9.2591495 0 404700 -9.2591504 -9.2591504 -0.1730002 -0.10764548 -0.23413685 -0.17721825 -9.2591504 0 404800 -9.2591508 -9.2591508 0.013748101 0.0042789273 0.11784727 -0.080881894 -9.2591508 0 404900 -9.259151 -9.259151 -0.014998663 0.005757862 -0.027078351 -0.0236755 -9.259151 0 405000 -9.259151 -9.259151 -0.00043725181 -0.0013855453 0.0029702906 -0.0028965008 -9.259151 0 405100 -9.259151 -9.259151 8.3714572e-05 -0.00014276508 0.00020737134 0.00018653745 -9.259151 0 405197 -9.259151 -9.259151 1.1367274e-08 -2.9741978e-07 -9.1624723e-07 1.2477688e-06 -9.259151 0 Loop time of 2.1123 on 1 procs for 711 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 = -9.25896027795 -9.25915100798 -9.25915100798 Force two-norm initial, final = 0.0497976 9.39445e-09 Force max component initial, final = 0.047976 3.31162e-09 Final line search alpha, max atom move = 0.5 1.65581e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9455 | 1.9455 | 1.9455 | 0.0 | 92.10 Neigh | 0.0051281 | 0.0051281 | 0.0051281 | 0.0 | 0.24 Comm | 0.060362 | 0.060362 | 0.060362 | 0.0 | 2.86 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.04 Other | | 0.1003 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405197 -9.2627898 -9.2627898 -7.0278989 2.9119247 -1.6408032 -22.354818 -9.2627898 0 405200 -9.2628115 -9.2628115 2.2906179 -7.693018 0.059985107 14.504887 -9.2628115 0 405300 -9.2630682 -9.2630682 0.26889715 -0.15298002 0.63718221 0.32248927 -9.2630682 0 405400 -9.2630742 -9.2630742 -0.20968226 -0.30346689 0.20263751 -0.5282174 -9.2630742 0 405500 -9.2630744 -9.2630744 0.040346818 0.057506168 0.045885573 0.017648715 -9.2630744 0 405600 -9.2630745 -9.2630745 0.034327818 0.031905467 0.041385758 0.029692229 -9.2630745 0 405700 -9.2630745 -9.2630745 0.00075508077 0.0058746006 -0.0047593937 0.0011500355 -9.2630745 0 405800 -9.2630745 -9.2630745 -0.0010268455 -0.001726929 -0.00036364922 -0.00098995836 -9.2630745 0 405843 -9.2630745 -9.2630745 0.00011406938 0.00011910854 0.00010546284 0.00011763675 -9.2630745 0 Loop time of 2.88078 on 1 procs for 646 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26278981914 -9.26307453829 -9.26307453829 Force two-norm initial, final = 0.0612426 5.25732e-07 Force max component initial, final = 0.0593128 3.15894e-07 Final line search alpha, max atom move = 1 3.15894e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.731 | 2.731 | 2.731 | 0.0 | 94.80 Neigh | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.80 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.03 Other | | 0.1064 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 405843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405843 -9.2672749 -9.2672749 -8.6640104 2.1473831 -2.6669031 -25.472511 -9.2672749 0 405900 -9.2676494 -9.2676494 -0.01551395 0.48872872 -0.39389409 -0.14137648 -9.2676494 0 406000 -9.2676614 -9.2676614 -0.11200942 -0.046414369 -0.15155925 -0.13805464 -9.2676614 0 406100 -9.2676615 -9.2676615 0.0028638137 0.024924499 0.007073625 -0.023406683 -9.2676615 0 406200 -9.2676615 -9.2676615 0.00068399379 0.00053235303 0.0013552165 0.00016441188 -9.2676615 0 406300 -9.2676615 -9.2676615 1.5882102e-05 -2.003461e-05 4.4253053e-05 2.3427862e-05 -9.2676615 0 406326 -9.2676615 -9.2676615 1.7465844e-05 3.2046991e-05 1.6142154e-05 4.2083889e-06 -9.2676615 0 Loop time of 2.19697 on 1 procs for 483 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26727491837 -9.26766146971 -9.26766146971 Force two-norm initial, final = 0.0696487 1.19736e-07 Force max component initial, final = 0.0675617 8.49578e-08 Final line search alpha, max atom move = 1 8.49578e-08 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0488 | 2.0488 | 2.0488 | 0.0 | 93.25 Neigh | 0.010644 | 0.010644 | 0.010644 | 0.0 | 0.48 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 0.69 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.03 Other | | 0.1215 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 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 : 406326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406326 -9.272308 -9.272308 -9.0823658 2.5203934 -2.4333879 -27.334103 -9.272308 0 406400 -9.2727405 -9.2727405 -0.42885008 -1.2101593 -0.17309605 0.096705144 -9.2727405 0 406500 -9.272747 -9.272747 -0.0071165694 0.0056332323 -0.39122738 0.36424444 -9.272747 0 406600 -9.2727485 -9.2727485 -0.14679747 -0.0065744998 -0.40867551 -0.025142409 -9.2727485 0 406700 -9.2727499 -9.2727499 0.10991536 -0.11406711 0.29140563 0.15240755 -9.2727499 0 406800 -9.27275 -9.27275 -0.0016792851 -0.00038564856 0.0042081262 -0.008860333 -9.27275 0 406900 -9.27275 -9.27275 9.9686404e-06 0.0021909465 -0.0019301827 -0.0002308578 -9.27275 0 407000 -9.27275 -9.27275 0.00013351758 6.5624301e-05 0.00034648009 -1.1551655e-05 -9.27275 0 407032 -9.27275 -9.27275 -1.4805524e-07 -1.9597444e-06 -7.6568898e-08 1.5921476e-06 -9.27275 0 Loop time of 3.17986 on 1 procs for 706 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 = -9.27230796213 -9.27274998806 -9.27274998806 Force two-norm initial, final = 0.0746796 1.5196e-07 Force max component initial, final = 0.0724681 3.41877e-08 Final line search alpha, max atom move = 0.5 1.70938e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.052 | 3.052 | 3.052 | 0.0 | 95.98 Neigh | 0.012966 | 0.012966 | 0.012966 | 0.0 | 0.41 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 0.68 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.03 Other | | 0.09222 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 28 Dangerous builds = 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 : 407032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407032 -9.2775219 -9.2775219 -9.826825 1.513915 -3.3083218 -27.686068 -9.2775219 0 407100 -9.2779783 -9.2779783 -1.2454418 -1.0611585 -1.4555735 -1.2195934 -9.2779783 0 407200 -9.2779823 -9.2779823 -0.27551791 0.060297106 -0.33163175 -0.55521908 -9.2779823 0 407300 -9.2779826 -9.2779826 0.0040537456 0.030827407 0.020486336 -0.039152507 -9.2779826 0 407400 -9.2779827 -9.2779827 0.0185069 0.017861878 0.033308353 0.0043504683 -9.2779827 0 407500 -9.2779827 -9.2779827 0.063731349 0.041081557 0.030598696 0.11951379 -9.2779827 0 407600 -9.2779827 -9.2779827 -0.0036016663 -0.015053597 -0.004875331 0.0091239292 -9.2779827 0 407700 -9.2779827 -9.2779827 -0.00071549707 -0.00052914289 -0.00084631462 -0.00077103371 -9.2779827 0 407733 -9.2779827 -9.2779827 0.00012524228 0.00013101394 -5.0258676e-05 0.00029497158 -9.2779827 0 Loop time of 2.77662 on 1 procs for 701 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 = -9.27752190985 -9.27798274524 -9.27798274524 Force two-norm initial, final = 0.0756802 9.30461e-07 Force max component initial, final = 0.0733704 7.81729e-07 Final line search alpha, max atom move = 1 7.81729e-07 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5909 | 2.5909 | 2.5909 | 0.0 | 93.31 Neigh | 0.0095346 | 0.0095346 | 0.0095346 | 0.0 | 0.34 Comm | 0.066594 | 0.066594 | 0.066594 | 0.0 | 2.40 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.03 Other | | 0.1085 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407733 -9.2823984 -9.2823984 -8.4228922 2.0573177 -2.3876372 -24.938357 -9.2823984 0 407800 -9.2827722 -9.2827722 -0.88664984 -0.72656942 -1.2686435 -0.66473663 -9.2827722 0 407900 -9.2827754 -9.2827754 -0.070268329 -0.096677214 -0.03004985 -0.084077922 -9.2827754 0 408000 -9.2827755 -9.2827755 -0.02493081 -0.047649943 -0.027482843 0.00034035536 -9.2827755 0 408100 -9.2827755 -9.2827755 -0.00023696927 0.00020733171 0.00014789528 -0.0010661348 -9.2827755 0 408116 -9.2827755 -9.2827755 -0.00011508221 -2.2215563e-05 4.3809029e-05 -0.0003668401 -9.2827755 0 Loop time of 1.04995 on 1 procs for 383 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28239836825 -9.28277546546 -9.28277546546 Force two-norm initial, final = 0.0681373 9.84925e-07 Force max component initial, final = 0.06606 9.71803e-07 Final line search alpha, max atom move = 1 9.71803e-07 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.951 | 0.951 | 0.951 | 0.0 | 90.58 Neigh | 0.039373 | 0.039373 | 0.039373 | 0.0 | 3.75 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 1.11 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.04731 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 408116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408116 -9.2862001 -9.2862001 -6.4113771 1.6590737 -2.0589687 -18.834236 -9.2862001 0 408200 -9.2864121 -9.2864121 -0.20336725 -0.42921519 -0.56776434 0.38687777 -9.2864121 0 408300 -9.2864131 -9.2864131 -0.035059174 -0.024172551 -0.061231943 -0.019773028 -9.2864131 0 408400 -9.2864131 -9.2864131 0.05071412 0.0094035865 0.0030789258 0.13965985 -9.2864131 0 408500 -9.2864131 -9.2864131 0.0014670512 0.0040097388 0.0095905323 -0.0091991176 -9.2864131 0 408600 -9.2864131 -9.2864131 -0.00013398566 2.7399062e-05 -0.00017013817 -0.00025921787 -9.2864131 0 408700 -9.2864131 -9.2864131 -0.00017371846 -9.819768e-05 -0.00013705991 -0.00028589778 -9.2864131 0 408800 -9.2864131 -9.2864131 -4.3009513e-05 -5.2109374e-05 -7.3654828e-05 -3.2643368e-06 -9.2864131 0 408852 -9.2864131 -9.2864131 2.534235e-07 4.2322454e-06 1.094515e-06 -4.5664899e-06 -9.2864131 0 Loop time of 1.84327 on 1 procs for 736 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28620011535 -9.28641314612 -9.28641314612 Force two-norm initial, final = 0.0515504 1.69138e-08 Force max component initial, final = 0.0498724 1.20927e-08 Final line search alpha, max atom move = 1 1.20927e-08 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 94.10 Neigh | 0.0074859 | 0.0074859 | 0.0074859 | 0.0 | 0.41 Comm | 0.034672 | 0.034672 | 0.034672 | 0.0 | 1.88 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.05 Other | | 0.06547 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 408852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408852 -9.2880324 -9.2880324 -3.2696661 0.017316023 -1.09638 -8.7299344 -9.2880324 0 408900 -9.2880748 -9.2880748 0.095571998 0.056122761 0.18791954 0.042673692 -9.2880748 0 409000 -9.2880766 -9.2880766 -0.022570311 -0.0046917519 0.0038607399 -0.06687992 -9.2880766 0 409100 -9.2880766 -9.2880766 0.033856825 0.049139068 0.023677234 0.028754172 -9.2880766 0 409200 -9.2880766 -9.2880766 -0.0034819412 -0.0030275988 -0.0057379651 -0.0016802597 -9.2880766 0 409300 -9.2880766 -9.2880766 5.9534263e-06 0.0014171134 -0.001403564 4.3108648e-06 -9.2880766 0 409400 -9.2880766 -9.2880766 -0.00099044635 0.00073680249 -0.0025251244 -0.0011830172 -9.2880766 0 409500 -9.2880766 -9.2880766 -0.00013556067 -9.6158466e-05 -0.00020610297 -0.00010442059 -9.2880766 0 409516 -9.2880766 -9.2880766 1.7156322e-05 1.1689941e-05 1.0143835e-05 2.963519e-05 -9.2880766 0 Loop time of 1.677 on 1 procs for 664 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28803237706 -9.28807663767 -9.28807663767 Force two-norm initial, final = 0.0238493 9.18312e-08 Force max component initial, final = 0.0231105 7.84538e-08 Final line search alpha, max atom move = 1 7.84538e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5989 | 1.5989 | 1.5989 | 0.0 | 95.34 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 1.12 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.05736 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409516 -9.2872722 -9.2872722 1.5479548 -0.080418259 0.19834757 4.5259351 -9.2872722 0 409600 -9.2872836 -9.2872836 -0.024139199 0.0011974766 -0.024743744 -0.048871331 -9.2872836 0 409700 -9.2872837 -9.2872837 0.002009782 0.0047774813 0.0014925413 -0.00024067662 -9.2872837 0 409800 -9.2872837 -9.2872837 0.00119979 0.00052059487 0.00024851667 0.0028302584 -9.2872837 0 409900 -9.2872837 -9.2872837 4.2312385e-05 -3.2565878e-05 0.00011849993 4.1003103e-05 -9.2872837 0 409975 -9.2872837 -9.2872837 -7.5470406e-05 -7.1369779e-05 -9.0407819e-05 -6.4633619e-05 -9.2872837 0 Loop time of 1.72631 on 1 procs for 459 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 = -9.28727215619 -9.2872837002 -9.2872837002 Force two-norm initial, final = 0.0122937 3.50104e-07 Force max component initial, final = 0.0119798 2.39316e-07 Final line search alpha, max atom move = 1 2.39316e-07 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 94.23 Neigh | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.11 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 1.55 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.07002 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409975 -9.2840877 -9.2840877 6.3112509 -0.24757073 1.4936467 17.687677 -9.2840877 0 410000 -9.2842414 -9.2842414 -3.2165079 -2.6366949 -4.7901744 -2.2226543 -9.2842414 0 410100 -9.2842526 -9.2842526 0.047022622 -0.016875895 0.073760772 0.084182989 -9.2842526 0 410200 -9.284253 -9.284253 0.11490302 -0.00097540757 0.29721505 0.048469426 -9.284253 0 410300 -9.2842532 -9.2842532 0.066662132 -0.036553362 0.14472167 0.091818088 -9.2842532 0 410400 -9.2842534 -9.2842534 -0.081104854 -0.10123442 -0.065109482 -0.076970661 -9.2842534 0 410500 -9.2842534 -9.2842534 0.023825937 0.0041829206 0.017657521 0.049637369 -9.2842534 0 410600 -9.2842534 -9.2842534 -0.0029491164 0.0023910678 -0.0016668339 -0.0095715832 -9.2842534 0 410700 -9.2842534 -9.2842534 0.0022657384 0.0019594069 0.0032094733 0.0016283351 -9.2842534 0 410800 -9.2842534 -9.2842534 7.9089029e-05 -3.0416309e-05 0.000157939 0.0001097444 -9.2842534 0 410888 -9.2842534 -9.2842534 3.5738945e-05 -1.3547722e-05 9.2834324e-05 2.7930234e-05 -9.2842534 0 Loop time of 2.91343 on 1 procs for 913 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 = -9.28408770105 -9.28425341212 -9.28425341212 Force two-norm initial, final = 0.0481448 2.60563e-07 Force max component initial, final = 0.0468208 2.45787e-07 Final line search alpha, max atom move = 1 2.45787e-07 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7763 | 2.7763 | 2.7763 | 0.0 | 95.29 Neigh | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 1.02 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.05 Other | | 0.1052 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410888 -9.2793137 -9.2793137 9.2860849 -1.8208323 2.3013426 27.377744 -9.2793137 0 410900 -9.2796187 -9.2796187 -1.2026319 -0.45005208 -1.6633181 -1.4945256 -9.2796187 0 411000 -9.2796913 -9.2796913 0.092084761 0.086971886 0.10703326 0.082249135 -9.2796913 0 411100 -9.2796916 -9.2796916 -0.041721181 -0.052851728 -0.045884806 -0.026427009 -9.2796916 0 411200 -9.2796917 -9.2796917 0.012431399 0.011380232 0.0095391933 0.016374773 -9.2796917 0 411300 -9.2796917 -9.2796917 -0.00052030453 -0.0015661225 -0.0038906328 0.0038958418 -9.2796917 0 411400 -9.2796917 -9.2796917 -0.00010321313 -0.00040039053 0.00067074132 -0.00057999017 -9.2796917 0 411480 -9.2796917 -9.2796917 -0.00011845438 -0.00014594866 -0.00018289515 -2.6519338e-05 -9.2796917 0 Loop time of 1.59993 on 1 procs for 592 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27931373278 -9.27969168853 -9.27969168853 Force two-norm initial, final = 0.0746564 7.32186e-07 Force max component initial, final = 0.0724881 4.84386e-07 Final line search alpha, max atom move = 1 4.84386e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 93.52 Neigh | 0.0098417 | 0.0098417 | 0.0098417 | 0.0 | 0.62 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 1.28 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.05 Other | | 0.07237 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 411480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411480 -9.2738938 -9.2738938 11.27979 -2.3878062 3.520843 32.706334 -9.2738938 0 411500 -9.2743481 -9.2743481 -1.313266 -6.840085 8.5167761 -5.6164889 -9.2743481 0 411600 -9.2744134 -9.2744134 -0.0057161126 0.098940578 -0.061955486 -0.05413343 -9.2744134 0 411700 -9.2744137 -9.2744137 -0.0015752551 0.04504753 -0.03134424 -0.018429056 -9.2744137 0 411800 -9.2744138 -9.2744138 -0.0030858202 0.0047621112 0.0014170577 -0.015436629 -9.2744138 0 411900 -9.2744138 -9.2744138 -0.0007578565 5.1078464e-05 -0.0013664039 -0.00095824405 -9.2744138 0 412000 -9.2744138 -9.2744138 0.00023548913 0.00024781484 0.00034221964 0.00011643291 -9.2744138 0 412029 -9.2744138 -9.2744138 5.2809138e-06 4.284497e-06 4.5338625e-06 7.0243817e-06 -9.2744138 0 Loop time of 1.56029 on 1 procs for 549 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 = -9.27389381372 -9.27441381753 -9.27441381753 Force two-norm initial, final = 0.0894005 2.99179e-08 Force max component initial, final = 0.0866262 1.86038e-08 Final line search alpha, max atom move = 1 1.86038e-08 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 95.28 Neigh | 0.006062 | 0.006062 | 0.006062 | 0.0 | 0.39 Comm | 0.016923 | 0.016923 | 0.016923 | 0.0 | 1.08 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.04968 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 412029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412029 -9.2685612 -9.2685612 11.521532 -2.0133388 2.7981444 33.779791 -9.2685612 0 412100 -9.2690932 -9.2690932 0.28643296 0.69671423 1.1327227 -0.970138 -9.2690932 0 412200 -9.2691032 -9.2691032 -0.0029881738 0.056112803 0.047551131 -0.11262846 -9.2691032 0 412300 -9.2691034 -9.2691034 -0.040837789 -0.048528114 -0.049236065 -0.024749189 -9.2691034 0 412400 -9.2691035 -9.2691035 -0.084849772 -0.10751837 -0.12089596 -0.026134993 -9.2691035 0 412500 -9.2691035 -9.2691035 0.028172237 0.052401967 0.012546062 0.019568681 -9.2691035 0 412600 -9.2691035 -9.2691035 -0.0026804249 -0.0060110014 0.0069422476 -0.0089725208 -9.2691035 0 412700 -9.2691035 -9.2691035 -0.0019959868 -0.0013403246 -0.0042751661 -0.00037246966 -9.2691035 0 412800 -9.2691035 -9.2691035 -0.0003640962 6.9063662e-05 -0.00082989378 -0.00033145849 -9.2691035 0 412900 -9.2691035 -9.2691035 -2.6091242e-06 -1.1518428e-06 -3.8310611e-06 -2.8444686e-06 -9.2691035 0 412908 -9.2691035 -9.2691035 -2.6258457e-05 1.5545805e-05 -5.9542714e-05 -3.4778462e-05 -9.2691035 0 Loop time of 2.4002 on 1 procs for 879 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 = -9.26856117214 -9.26910349348 -9.26910349348 Force two-norm initial, final = 0.0920391 1.87624e-07 Force max component initial, final = 0.0895072 1.57832e-07 Final line search alpha, max atom move = 1 1.57832e-07 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2638 | 2.2638 | 2.2638 | 0.0 | 94.32 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 0.43 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 1.11 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.05 Other | | 0.09803 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 412908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412908 -9.2636681 -9.2636681 10.523437 -2.9105084 2.6004773 31.880341 -9.2636681 0 413000 -9.2641441 -9.2641441 0.08438884 0.056181752 0.19740087 -0.00041610164 -9.2641441 0 413100 -9.2641464 -9.2641464 0.030409296 0.010106867 -0.12763292 0.20875394 -9.2641464 0 413200 -9.2641465 -9.2641465 0.030619634 0.010758476 0.037809879 0.043290548 -9.2641465 0 413300 -9.2641466 -9.2641466 0.017438221 0.022497841 0.016139374 0.013677449 -9.2641466 0 413400 -9.2641466 -9.2641466 -0.002788949 0.0039498481 -0.00044802681 -0.011868668 -9.2641466 0 413500 -9.2641466 -9.2641466 -0.0012597218 -0.0012472551 -0.0025169627 -1.4947634e-05 -9.2641466 0 413600 -9.2641466 -9.2641466 6.5148129e-05 5.6306577e-05 1.1113387e-06 0.00013802647 -9.2641466 0 413619 -9.2641466 -9.2641466 1.5077139e-05 3.8827671e-05 4.3293207e-05 -3.6889462e-05 -9.2641466 0 Loop time of 2.56346 on 1 procs for 711 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26366813228 -9.26414656686 -9.26414656686 Force two-norm initial, final = 0.0870416 1.98954e-07 Force max component initial, final = 0.0845117 1.14808e-07 Final line search alpha, max atom move = 0.5 5.7404e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4024 | 2.4024 | 2.4024 | 0.0 | 93.72 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 1.23 Comm | 0.044156 | 0.044156 | 0.044156 | 0.0 | 1.72 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.08405 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 413619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413619 -9.2594285 -9.2594285 9.9017822 -2.978671 3.399501 29.284516 -9.2594285 0 413700 -9.2598145 -9.2598145 0.16325405 0.037734232 0.3048343 0.1471936 -9.2598145 0 413800 -9.2598206 -9.2598206 0.14048553 0.045484535 0.090531214 0.28544083 -9.2598206 0 413900 -9.2598207 -9.2598207 0.022273732 0.041602855 0.037926096 -0.012707755 -9.2598207 0 414000 -9.2598207 -9.2598207 -0.0053278945 -0.0026197741 -0.0052973088 -0.0080666005 -9.2598207 0 414100 -9.2598207 -9.2598207 -0.0013534818 -0.0053612338 -0.0036247201 0.0049255084 -9.2598207 0 414200 -9.2598207 -9.2598207 -0.00015777316 0.00099522944 0.0025574118 -0.0040259608 -9.2598207 0 414300 -9.2598207 -9.2598207 0.00015831066 0.00029795521 -0.00037978715 0.00055676392 -9.2598207 0 414316 -9.2598207 -9.2598207 -6.4524795e-05 0.00041059487 -0.00039746461 -0.00020670464 -9.2598207 0 Loop time of 2.40646 on 1 procs for 697 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25942846663 -9.25982071667 -9.25982071667 Force two-norm initial, final = 0.0802057 1.62397e-06 Force max component initial, final = 0.0776631 1.08944e-06 Final line search alpha, max atom move = 1 1.08944e-06 Iterations, force evaluations = 697 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 93.10 Neigh | 0.0058196 | 0.0058196 | 0.0058196 | 0.0 | 0.24 Comm | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.92 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.1369 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414316 -9.2559363 -9.2559363 8.3804313 -1.9951761 2.3019507 24.834519 -9.2559363 0 414400 -9.2562168 -9.2562168 0.2494823 0.23750854 0.23981263 0.27112573 -9.2562168 0 414500 -9.2562191 -9.2562191 5.5336951e-05 0.0092375873 -0.0063338046 -0.0027377719 -9.2562191 0 414600 -9.2562191 -9.2562191 -0.00078098579 -0.0079781318 0.0013512289 0.0042839456 -9.2562191 0 414700 -9.2562191 -9.2562191 -2.9741054e-05 -1.8587219e-05 3.8606417e-05 -0.00010924236 -9.2562191 0 414774 -9.2562191 -9.2562191 -3.3704735e-05 -1.2320212e-05 -5.7003988e-05 -3.1790005e-05 -9.2562191 0 Loop time of 1.59612 on 1 procs for 458 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25593633469 -9.25621907675 -9.25621907675 Force two-norm initial, final = 0.0677262 1.93702e-07 Force max component initial, final = 0.0658884 1.51285e-07 Final line search alpha, max atom move = 1 1.51285e-07 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 94.25 Neigh | 0.030752 | 0.030752 | 0.030752 | 0.0 | 1.93 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 0.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.04 Other | | 0.04506 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 414774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414774 -9.2531691 -9.2531691 6.1625351 -2.0577411 1.425533 19.119813 -9.2531691 0 414800 -9.2533278 -9.2533278 -0.40913418 0.031860977 -0.38593529 -0.87332822 -9.2533278 0 414900 -9.2533419 -9.2533419 -0.41284181 -0.49209185 -0.66291658 -0.083517001 -9.2533419 0 415000 -9.2533437 -9.2533437 -0.14755144 -0.14868108 -0.12560525 -0.16836798 -9.2533437 0 415100 -9.2533443 -9.2533443 0.17854419 0.16809114 0.16054746 0.20699398 -9.2533443 0 415200 -9.2533446 -9.2533446 -0.01820832 -0.00090747429 -0.036960288 -0.016757198 -9.2533446 0 415300 -9.2533446 -9.2533446 0.0075991481 0.0038540037 0.013229717 0.0057137241 -9.2533446 0 415400 -9.2533446 -9.2533446 -0.00073942479 -0.00050251324 -0.0012413846 -0.00047437651 -9.2533446 0 415481 -9.2533446 -9.2533446 -5.4516667e-09 -3.3003107e-07 2.2653091e-08 2.9102297e-07 -9.2533446 0 Loop time of 2.36 on 1 procs for 707 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25316914077 -9.25334457178 -9.25334457178 Force two-norm initial, final = 0.0522506 4.0131e-08 Force max component initial, final = 0.0507447 6.71222e-09 Final line search alpha, max atom move = 0.5 3.35611e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2146 | 2.2146 | 2.2146 | 0.0 | 93.84 Neigh | 0.0057979 | 0.0057979 | 0.0057979 | 0.0 | 0.25 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.98 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.04 Other | | 0.1154 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 415481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415481 -9.2510971 -9.2510971 3.9576942 -2.0516171 0.57463544 13.350064 -9.2510971 0 415500 -9.2511765 -9.2511765 0.22954629 0.85540577 0.27970446 -0.44647137 -9.2511765 0 415600 -9.2511893 -9.2511893 -0.046278604 -0.049599091 -0.017839475 -0.071397247 -9.2511893 0 415700 -9.2511893 -9.2511893 -0.010380381 -0.03998371 -0.060045557 0.068888123 -9.2511893 0 415800 -9.2511893 -9.2511893 0.0060246719 0.0038313727 0.0032368458 0.011005797 -9.2511893 0 415866 -9.2511893 -9.2511893 0.00088278857 -0.00044525085 0.0018297245 0.0012638921 -9.2511893 0 Loop time of 1.56041 on 1 procs for 385 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 = -9.25109712777 -9.25118933928 -9.25118933928 Force two-norm initial, final = 0.0367016 6.10692e-06 Force max component initial, final = 0.0354412 4.85832e-06 Final line search alpha, max atom move = 1 4.85832e-06 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 95.41 Neigh | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.15 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.05475 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415866 -9.2497289 -9.2497289 3.0205669 -1.0584758 0.67094821 9.4492281 -9.2497289 0 415900 -9.2497692 -9.2497692 0.45158113 0.78323201 0.17487794 0.39663344 -9.2497692 0 416000 -9.2497712 -9.2497712 -0.086906323 -0.29310471 -0.11189261 0.14427836 -9.2497712 0 416100 -9.249772 -9.249772 -0.025168104 0.086413868 -0.21235695 0.050438775 -9.249772 0 416200 -9.2497724 -9.2497724 0.072110165 0.10209281 0.22157152 -0.10733384 -9.2497724 0 416300 -9.2497729 -9.2497729 0.0021491998 0.013506974 0.0043990224 -0.011458397 -9.2497729 0 416400 -9.2497729 -9.2497729 -0.00037219295 -0.0023288516 -0.0011050676 0.0023173403 -9.2497729 0 416456 -9.2497729 -9.2497729 -1.7783318e-05 -9.7054957e-05 -8.3880769e-05 0.00012758577 -9.2497729 0 Loop time of 2.26803 on 1 procs for 590 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24972889775 -9.24977288673 -9.24977288673 Force two-norm initial, final = 0.0258295 6.58731e-07 Force max component initial, final = 0.0250901 3.38772e-07 Final line search alpha, max atom move = 1 3.38772e-07 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.173 | 2.173 | 2.173 | 0.0 | 95.81 Neigh | 0.0041003 | 0.0041003 | 0.0041003 | 0.0 | 0.18 Comm | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.04 Other | | 0.07171 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 416456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416456 -9.2490473 -9.2490473 1.506213 -0.52113113 0.32445964 4.7153104 -9.2490473 0 416500 -9.249058 -9.249058 0.042153207 0.14582247 0.013851848 -0.033214694 -9.249058 0 416600 -9.2490584 -9.2490584 0.0074001341 -0.0035273761 0.016010481 0.0097172976 -9.2490584 0 416700 -9.2490584 -9.2490584 0.004327701 0.016672963 -0.0033942795 -0.00029558088 -9.2490584 0 416800 -9.2490584 -9.2490584 0.0028446515 0.0014284614 0.0068835619 0.00022193128 -9.2490584 0 416900 -9.2490584 -9.2490584 -1.746341e-06 -1.4443203e-05 1.7271072e-05 -8.0668918e-06 -9.2490584 0 417000 -9.2490584 -9.2490584 1.3719004e-06 -1.1361947e-06 3.6309168e-06 1.6209791e-06 -9.2490584 0 417100 -9.2490584 -9.2490584 7.5758253e-09 4.1068946e-09 1.7795173e-08 8.2540826e-10 -9.2490584 0 417164 -9.2490584 -9.2490584 -1.6272304e-10 -2.040641e-10 -2.5746511e-10 -2.6639919e-11 -9.2490584 0 Loop time of 2.02814 on 1 procs for 708 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24904725644 -9.2490583927 -9.2490583927 Force two-norm initial, final = 0.0128856 1.00732e-12 Force max component initial, final = 0.0125221 6.83775e-13 Final line search alpha, max atom move = 1 6.83775e-13 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8999 | 1.8999 | 1.8999 | 0.0 | 93.68 Neigh | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.09 Comm | 0.041229 | 0.041229 | 0.041229 | 0.0 | 2.03 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.08392 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417164 -9.2490394 -9.2490394 0.034883651 0.012518438 -0.0064790415 0.098611555 -9.2490394 0 417200 -9.2490394 -9.2490394 -0.0066704995 0.0028794582 -0.010643344 -0.012247613 -9.2490394 0 417300 -9.2490394 -9.2490394 0.00065708495 0.0013153645 -6.4112606e-05 0.00072000296 -9.2490394 0 417400 -9.2490394 -9.2490394 -0.00042135671 -0.00039439528 -0.00028462141 -0.00058505344 -9.2490394 0 417415 -9.2490394 -9.2490394 -0.0001474337 -0.00035178071 0.00011146144 -0.00020198182 -9.2490394 0 Loop time of 0.906248 on 1 procs for 251 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2490394196 -9.24903942463 -9.24903942463 Force two-norm initial, final = 0.000270028 1.1309e-06 Force max component initial, final = 0.000261894 9.34265e-07 Final line search alpha, max atom move = 1 9.34265e-07 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84708 | 0.84708 | 0.84708 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078454 | 0.0078454 | 0.0078454 | 0.0 | 0.87 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.04 Other | | 0.05086 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417415 -9.2497057 -9.2497057 -1.3979574 0.52810781 -0.32711304 -4.3948669 -9.2497057 0 417500 -9.2497156 -9.2497156 0.11722878 -0.014565232 0.20464712 0.16160445 -9.2497156 0 417600 -9.2497157 -9.2497157 0.0032416683 0.011365168 0.0004818313 -0.0021219946 -9.2497157 0 417700 -9.2497157 -9.2497157 0.00054694797 -0.00095394543 0.015921831 -0.013327042 -9.2497157 0 417800 -9.2497157 -9.2497157 -0.00085685313 -0.0029740686 -0.00070936785 0.0011128771 -9.2497157 0 417844 -9.2497157 -9.2497157 -0.00025708027 -0.00040728397 -0.00042626801 6.2311166e-05 -9.2497157 0 Loop time of 1.15555 on 1 procs for 429 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24970565801 -9.24971567873 -9.24971567873 Force two-norm initial, final = 0.0120269 1.68488e-06 Force max component initial, final = 0.011672 1.13202e-06 Final line search alpha, max atom move = 1 1.13202e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 94.05 Neigh | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 1.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.05 Other | | 0.05425 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417844 -9.2510539 -9.2510539 -3.4200887 1.0015107 -1.5697305 -9.6920464 -9.2510539 0 417900 -9.2510984 -9.2510984 0.099203873 0.012658421 0.10585791 0.17909529 -9.2510984 0 418000 -9.2510993 -9.2510993 0.0050289321 -0.0056134353 0.0097194691 0.010980763 -9.2510993 0 418100 -9.2510993 -9.2510993 0.0031406112 0.00022752253 0.00042912433 0.0087651868 -9.2510993 0 418200 -9.2510993 -9.2510993 -5.5012192e-06 9.5655256e-05 0.00011754222 -0.00022970114 -9.2510993 0 418202 -9.2510993 -9.2510993 3.911124e-07 -6.7176532e-06 -9.9038397e-07 8.8813743e-06 -9.2510993 0 Loop time of 1.39449 on 1 procs for 358 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25105389545 -9.25109934088 -9.25109934088 Force two-norm initial, final = 0.0266633 1.4559e-07 Force max component initial, final = 0.0257386 2.41081e-08 Final line search alpha, max atom move = 0.5 1.20541e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2896 | 1.2896 | 1.2896 | 0.0 | 92.48 Neigh | 0.0028653 | 0.0028653 | 0.0028653 | 0.0 | 0.21 Comm | 0.011367 | 0.011367 | 0.011367 | 0.0 | 0.82 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.09001 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 418202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418202 -9.2531085 -9.2531085 -4.1747384 1.4665026 -0.96110431 -13.029613 -9.2531085 0 418300 -9.2531968 -9.2531968 -0.072331825 0.14197227 0.29618601 -0.65515376 -9.2531968 0 418400 -9.253199 -9.253199 -0.086779206 -0.21863517 -0.22138534 0.17968289 -9.253199 0 418500 -9.2531994 -9.2531994 0.02871853 0.028218513 0.16231009 -0.10437301 -9.2531994 0 418600 -9.2531998 -9.2531998 0.055448596 0.061163721 0.063543154 0.041638913 -9.2531998 0 418700 -9.2531998 -9.2531998 -0.0071035874 -0.0013383536 -0.007309464 -0.012662944 -9.2531998 0 418800 -9.2531998 -9.2531998 0.00074673692 0.00064624157 0.00026122775 0.0013327415 -9.2531998 0 418900 -9.2531998 -9.2531998 -7.1583776e-05 0.0001445724 -6.5224715e-05 -0.00029409902 -9.2531998 0 418908 -9.2531998 -9.2531998 5.4053946e-09 -2.7053625e-06 2.5398861e-06 1.8169257e-07 -9.2531998 0 Loop time of 1.92468 on 1 procs for 706 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.253108452 -9.25319980794 -9.25319980794 Force two-norm initial, final = 0.0356245 6.26655e-08 Force max component initial, final = 0.0345964 1.29832e-08 Final line search alpha, max atom move = 0.5 6.49159e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 94.72 Neigh | 0.004472 | 0.004472 | 0.004472 | 0.0 | 0.23 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 1.63 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.06457 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 418908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418908 -9.2558604 -9.2558604 -4.8735106 2.6332461 -1.0960866 -16.157691 -9.2558604 0 419000 -9.2560194 -9.2560194 -0.097679952 0.4676517 -0.59898384 -0.16170772 -9.2560194 0 419100 -9.2560203 -9.2560203 0.024605039 0.0027127937 0.045871299 0.025231026 -9.2560203 0 419200 -9.2560203 -9.2560203 -0.0081239676 0.047373028 -0.035025921 -0.03671901 -9.2560203 0 419300 -9.2560203 -9.2560203 0.0043224788 0.010009218 0.0070244565 -0.0040662384 -9.2560203 0 419400 -9.2560203 -9.2560203 -0.0058114707 -0.016092393 -0.015770162 0.014428143 -9.2560203 0 419500 -9.2560203 -9.2560203 7.6833892e-05 0.00024680791 0.00039631315 -0.00041261938 -9.2560203 0 419600 -9.2560203 -9.2560203 2.4933098e-05 -6.7957775e-06 -3.1152102e-05 0.00011274717 -9.2560203 0 419614 -9.2560203 -9.2560203 -1.1868844e-07 -1.0073283e-05 9.338451e-06 3.787662e-07 -9.2560203 0 Loop time of 1.75967 on 1 procs for 706 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25586035514 -9.25602034482 -9.25602034482 Force two-norm initial, final = 0.0445245 1.86455e-07 Force max component initial, final = 0.0428933 3.65405e-08 Final line search alpha, max atom move = 0.5 1.82702e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6576 | 1.6576 | 1.6576 | 0.0 | 94.20 Neigh | 0.0058522 | 0.0058522 | 0.0058522 | 0.0 | 0.33 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 1.21 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.07386 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 419614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419614 -9.259348 -9.259348 -6.1518177 2.9341277 -1.3999886 -19.989592 -9.259348 0 419700 -9.2595786 -9.2595786 0.26094876 0.23469737 0.15265487 0.39549403 -9.2595786 0 419800 -9.2595793 -9.2595793 0.095627799 0.15282154 0.052711745 0.081350113 -9.2595793 0 419900 -9.2595799 -9.2595799 0.10284555 0.2512662 0.036555862 0.020714593 -9.2595799 0 420000 -9.2595818 -9.2595818 0.03524552 0.031381065 0.068998531 0.0053569619 -9.2595818 0 420100 -9.259582 -9.259582 0.0018182812 0.00093050528 0.00020468436 0.0043196539 -9.259582 0 420200 -9.259582 -9.259582 0.00040681998 -0.00018208095 0.00060324362 0.00079929727 -9.259582 0 420300 -9.259582 -9.259582 9.8672005e-06 -8.0908481e-06 1.8934326e-05 1.8758124e-05 -9.259582 0 420400 -9.259582 -9.259582 3.1035597e-06 2.9427646e-06 2.5216737e-06 3.8462407e-06 -9.259582 0 420497 -9.259582 -9.259582 1.2259402e-06 2.8587486e-06 2.0259605e-06 -1.2068884e-06 -9.259582 0 Loop time of 3.79329 on 1 procs for 883 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25934803705 -9.25958202942 -9.25958202942 Force two-norm initial, final = 0.0549422 9.88263e-09 Force max component initial, final = 0.0530515 7.58419e-09 Final line search alpha, max atom move = 1 7.58419e-09 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.502 | 3.502 | 3.502 | 0.0 | 92.32 Neigh | 0.0067031 | 0.0067031 | 0.0067031 | 0.0 | 0.18 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 1.20 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.04 Other | | 0.2372 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420497 -9.2635052 -9.2635052 -7.5853061 2.910094 -1.6123023 -24.05371 -9.2635052 0 420500 -9.2635304 -9.2635304 2.4903129 -8.1384319 -0.25072612 15.860097 -9.2635304 0 420600 -9.2638371 -9.2638371 0.24123213 0.30979225 0.82519984 -0.4112957 -9.2638371 0 420700 -9.2638379 -9.2638379 0.084570295 0.10106466 0.090117107 0.062529122 -9.2638379 0 420800 -9.263838 -9.263838 -0.036573491 -0.034849949 -0.028673161 -0.046197364 -9.263838 0 420900 -9.2638381 -9.2638381 -0.010952175 -0.066234251 -0.0042063569 0.037584084 -9.2638381 0 421000 -9.2638381 -9.2638381 -0.010701921 -0.0067275153 -0.0060409011 -0.019337346 -9.2638381 0 421100 -9.2638381 -9.2638381 -6.568648e-05 0.00019960621 0.0002134921 -0.00061015775 -9.2638381 0 421118 -9.2638381 -9.2638381 -0.00068912144 -0.0011217544 -0.00071359053 -0.00023201943 -9.2638381 0 Loop time of 2.84871 on 1 procs for 621 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 = -9.26350521011 -9.26383810537 -9.26383810537 Force two-norm initial, final = 0.0657983 4.70147e-06 Force max component initial, final = 0.0638179 2.97482e-06 Final line search alpha, max atom move = 1 2.97482e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7175 | 2.7175 | 2.7175 | 0.0 | 95.39 Neigh | 0.010819 | 0.010819 | 0.010819 | 0.0 | 0.38 Comm | 0.031063 | 0.031063 | 0.031063 | 0.0 | 1.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.08838 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 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 : 421118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421118 -9.2683031 -9.2683031 -9.4622882 1.4368455 -2.1363745 -27.687336 -9.2683031 0 421200 -9.2687177 -9.2687177 0.3585775 0.18989504 0.29306347 0.59277398 -9.2687177 0 421300 -9.268729 -9.268729 0.19565325 0.96153072 -0.2213862 -0.15318478 -9.268729 0 421400 -9.2687339 -9.2687339 0.2094639 0.29905504 -0.32466286 0.65399953 -9.2687339 0 421500 -9.2687387 -9.2687387 -0.018418783 -0.24894615 0.051979922 0.14170988 -9.2687387 0 421600 -9.2687389 -9.2687389 0.0050749407 0.01805465 0.0020778987 -0.0049077261 -9.2687389 0 421700 -9.2687389 -9.2687389 0.002033021 -0.011274291 0.0041827486 0.013190605 -9.2687389 0 421800 -9.2687389 -9.2687389 0.0014802326 0.0020527871 0.0010678224 0.0013200883 -9.2687389 0 421847 -9.2687389 -9.2687389 -2.0978003e-05 5.2469564e-05 -4.3478694e-05 -7.1924879e-05 -9.2687389 0 Loop time of 3.2297 on 1 procs for 729 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2683031076 -9.26873891071 -9.26873891071 Force two-norm initial, final = 0.0752909 4.35063e-07 Force max component initial, final = 0.0734305 1.90759e-07 Final line search alpha, max atom move = 0.5 9.53795e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.986 | 2.986 | 2.986 | 0.0 | 92.45 Neigh | 0.0075479 | 0.0075479 | 0.0075479 | 0.0 | 0.23 Comm | 0.052981 | 0.052981 | 0.052981 | 0.0 | 1.64 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Other | | 0.1822 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 421847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421847 -9.2735531 -9.2735531 -9.7065389 1.5065734 -2.2680333 -28.358157 -9.2735531 0 421900 -9.2740137 -9.2740137 3.0598207 1.6862099 1.131729 6.3615231 -9.2740137 0 422000 -9.2740319 -9.2740319 -0.22529893 0.036071027 -0.33880487 -0.37316294 -9.2740319 0 422100 -9.2740321 -9.2740321 0.039822419 0.06315693 0.016638906 0.039671421 -9.2740321 0 422200 -9.2740322 -9.2740322 -0.00095617747 -0.055535551 0.024252608 0.028414411 -9.2740322 0 422300 -9.2740322 -9.2740322 -0.00089380805 0.00077651946 -0.0011625914 -0.0022953522 -9.2740322 0 422400 -9.2740322 -9.2740322 0.00051153376 0.00068223962 2.3978474e-05 0.0008283832 -9.2740322 0 422500 -9.2740322 -9.2740322 -9.2906726e-05 -6.2548471e-05 -0.00011850911 -9.7662598e-05 -9.2740322 0 422592 -9.2740322 -9.2740322 8.5478988e-06 -9.224184e-06 2.7839002e-05 7.0288786e-06 -9.2740322 0 Loop time of 2.72295 on 1 procs for 745 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27355305485 -9.27403218493 -9.27403218493 Force two-norm initial, final = 0.0772165 8.01049e-08 Force max component initial, final = 0.0751764 7.37717e-08 Final line search alpha, max atom move = 1 7.37717e-08 Iterations, force evaluations = 745 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5496 | 2.5496 | 2.5496 | 0.0 | 93.63 Neigh | 0.053192 | 0.053192 | 0.053192 | 0.0 | 1.95 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.84 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.09611 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 40 Dangerous builds = 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 : 422592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422592 -9.2788507 -9.2788507 -9.5839862 1.9667393 -3.0092875 -27.70941 -9.2788507 0 422600 -9.2791618 -9.2791618 1.0231304 1.0083382 1.0475425 1.0135103 -9.2791618 0 422700 -9.2793131 -9.2793131 0.66075802 1.0593144 0.27930745 0.64365225 -9.2793131 0 422800 -9.2793148 -9.2793148 0.062821109 -0.082226122 0.20289535 0.067794104 -9.2793148 0 422900 -9.2793149 -9.2793149 -0.063492101 -0.09169798 -0.014065928 -0.084712394 -9.2793149 0 423000 -9.279315 -9.279315 0.025964486 0.083524862 -0.026115584 0.02048418 -9.279315 0 423100 -9.279315 -9.279315 0.012048777 0.046049268 -0.0017349354 -0.008168 -9.279315 0 423200 -9.279315 -9.279315 0.0026125866 0.010717575 0.00070154183 -0.0035813574 -9.279315 0 423300 -9.279315 -9.279315 0.00027884681 0.00039686737 0.00038324608 5.6426978e-05 -9.279315 0 423400 -9.279315 -9.279315 0.00017864714 3.8577857e-06 6.7336343e-05 0.0004647473 -9.279315 0 423482 -9.279315 -9.279315 2.9193381e-06 6.1281128e-06 2.9169688e-06 -2.8706731e-07 -9.279315 0 Loop time of 3.35962 on 1 procs for 890 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27885068196 -9.27931499487 -9.27931499487 Force two-norm initial, final = 0.075731 2.21518e-08 Force max component initial, final = 0.073424 1.62291e-08 Final line search alpha, max atom move = 1 1.62291e-08 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0968 | 3.0968 | 3.0968 | 0.0 | 92.18 Neigh | 0.0077257 | 0.0077257 | 0.0077257 | 0.0 | 0.23 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 1.30 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.04 Other | | 0.2098 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 423482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423482 -9.2835967 -9.2835967 -8.128492 1.6874599 -2.0975324 -23.975403 -9.2835967 0 423500 -9.2839004 -9.2839004 0.5618758 0.17208248 0.41875827 1.0947866 -9.2839004 0 423600 -9.2839438 -9.2839438 -0.56345756 -0.20185254 -0.25521644 -1.2333037 -9.2839438 0 423700 -9.2839451 -9.2839451 -0.03654823 -0.058693633 -0.037142833 -0.013808224 -9.2839451 0 423800 -9.2839452 -9.2839452 0.00012645086 -0.028319133 -0.019191352 0.047889838 -9.2839452 0 423900 -9.2839452 -9.2839452 -0.021320558 -0.012759465 -0.021133858 -0.030068351 -9.2839452 0 424000 -9.2839452 -9.2839452 -0.0060895238 -0.0030717945 0.003622071 -0.018818848 -9.2839452 0 424100 -9.2839452 -9.2839452 0.00012853584 0.0004404008 0.00082537301 -0.00088016628 -9.2839452 0 424188 -9.2839452 -9.2839452 6.5621746e-08 -7.0936316e-07 1.026238e-06 -1.2000958e-07 -9.2839452 0 Loop time of 2.31452 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 = -9.28359668385 -9.28394521892 -9.28394521892 Force two-norm initial, final = 0.0654022 1.24959e-07 Force max component initial, final = 0.0635027 2.93912e-08 Final line search alpha, max atom move = 0.5 1.46956e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1445 | 2.1445 | 2.1445 | 0.0 | 92.66 Neigh | 0.0091174 | 0.0091174 | 0.0091174 | 0.0 | 0.39 Comm | 0.039862 | 0.039862 | 0.039862 | 0.0 | 1.72 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.05 Other | | 0.1197 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 424188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424188 -9.2869835 -9.2869835 -5.9652124 0.082166451 -1.3667335 -16.61107 -9.2869835 0 424200 -9.2871162 -9.2871162 -0.44909097 -0.8063524 -0.5609763 0.020055803 -9.2871162 0 424300 -9.2871401 -9.2871401 -0.43315457 -0.047524721 -0.5758265 -0.6761125 -9.2871401 0 424400 -9.2871456 -9.2871456 -0.37835245 -0.37694566 -0.30586663 -0.45224507 -9.2871456 0 424500 -9.2871471 -9.2871471 -0.13179912 -0.30271476 0.024448434 -0.11713105 -9.2871471 0 424600 -9.2871476 -9.2871476 0.084133993 0.1085981 0.079208568 0.064595317 -9.2871476 0 424700 -9.2871476 -9.2871476 -0.028371071 -0.0042611642 -0.034717406 -0.046134643 -9.2871476 0 424800 -9.2871476 -9.2871476 0.0032064234 0.0056351929 -0.0075531365 0.011537214 -9.2871476 0 424900 -9.2871476 -9.2871476 0.00040064909 0.00042549346 0.00045533425 0.00032111955 -9.2871476 0 425000 -9.2871476 -9.2871476 0.00048713402 0.0016957253 -0.0025074762 0.002273153 -9.2871476 0 425024 -9.2871476 -9.2871476 -4.629697e-05 -6.4605844e-05 0.00041328929 -0.00048757436 -9.2871476 0 Loop time of 2.25605 on 1 procs for 836 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2869834529 -9.28714763741 -9.28714763741 Force two-norm initial, final = 0.0451886 1.94228e-06 Force max component initial, final = 0.0439819 1.29103e-06 Final line search alpha, max atom move = 1 1.29103e-06 Iterations, force evaluations = 836 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.121 | 2.121 | 2.121 | 0.0 | 94.01 Neigh | 0.0053923 | 0.0053923 | 0.0053923 | 0.0 | 0.24 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 1.82 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.05 Other | | 0.08716 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 425024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425024 -9.288123 -9.288123 -1.7694178 -0.012119323 -0.22403975 -5.0720942 -9.288123 0 425100 -9.2881376 -9.2881376 -0.022366773 -0.017971521 -0.0023806224 -0.046748176 -9.2881376 0 425200 -9.2881377 -9.2881377 -0.011425415 -0.026309961 -0.022611165 0.014644882 -9.2881377 0 425300 -9.2881377 -9.2881377 -0.0025699957 -0.0080558924 -0.005778252 0.0061241573 -9.2881377 0 425400 -9.2881377 -9.2881377 -0.00011509863 -0.00044735454 -0.00038717381 0.00048923247 -9.2881377 0 425417 -9.2881377 -9.2881377 0.00016231838 8.5126328e-05 6.1501162e-05 0.00034032765 -9.2881377 0 Loop time of 1.54545 on 1 procs for 393 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 = -9.28812299921 -9.28813770294 -9.28813770294 Force two-norm initial, final = 0.0137647 1.48588e-06 Force max component initial, final = 0.0134264 9.00899e-07 Final line search alpha, max atom move = 1 9.00899e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 94.65 Neigh | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.07 Comm | 0.029211 | 0.029211 | 0.029211 | 0.0 | 1.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.04 Other | | 0.05167 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425417 -9.2866247 -9.2866247 3.1579743 -0.14629447 1.1241954 8.496022 -9.2866247 0 425500 -9.2866643 -9.2866643 -0.34858445 -0.16948339 -0.58103213 -0.29523782 -9.2866643 0 425600 -9.2866646 -9.2866646 -0.0074268908 0.0038736135 -0.0090104135 -0.017143872 -9.2866646 0 425700 -9.2866646 -9.2866646 -0.0012505574 -0.0021913915 0.00013556485 -0.0016958456 -9.2866646 0 425800 -9.2866646 -9.2866646 0.00011700235 -0.00030692258 0.00037863911 0.00027929054 -9.2866646 0 Loop time of 1.38212 on 1 procs for 383 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 = -9.28662473294 -9.28666460981 -9.28666460981 Force two-norm initial, final = 0.0232429 1.58543e-06 Force max component initial, final = 0.0224883 1.00232e-06 Final line search alpha, max atom move = 1 1.00232e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 92.72 Neigh | 0.0043423 | 0.0043423 | 0.0043423 | 0.0 | 0.31 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 2.77 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.05735 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 425800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425800 -9.2829405 -9.2829405 6.9810788 -1.7558583 2.14758 20.551515 -9.2829405 0 425900 -9.2831595 -9.2831595 0.21037826 -0.16088006 0.082425089 0.70958976 -9.2831595 0 426000 -9.2831609 -9.2831609 -0.040907945 -0.091191466 0.1266246 -0.15815697 -9.2831609 0 426100 -9.2831612 -9.2831612 0.011039864 0.081151431 0.020426662 -0.068458502 -9.2831612 0 426200 -9.2831613 -9.2831613 -0.019433285 -0.034494903 -0.027507622 0.0037026709 -9.2831613 0 426300 -9.2831613 -9.2831613 0.0037045468 0.0010470945 0.0049744246 0.0050921211 -9.2831613 0 426330 -9.2831613 -9.2831613 0.00022035525 -3.4233035e-05 0.00023067412 0.00046462467 -9.2831613 0 Loop time of 1.56531 on 1 procs for 530 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28294048103 -9.28316130465 -9.28316130465 Force two-norm initial, final = 0.0562252 1.66114e-06 Force max component initial, final = 0.0544047 1.22989e-06 Final line search alpha, max atom move = 1 1.22989e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 93.12 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.23 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 1.36 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.08189 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 426330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426330 -9.2779802 -9.2779802 9.7403909 -2.429261 2.852688 28.797746 -9.2779802 0 426400 -9.2783896 -9.2783896 0.47791267 0.41491088 0.32059077 0.69823636 -9.2783896 0 426500 -9.2783939 -9.2783939 0.015936403 -0.012939985 0.03375428 0.026994914 -9.2783939 0 426600 -9.278394 -9.278394 0.054767457 0.11892631 -0.0084971668 0.053873229 -9.278394 0 426700 -9.2783941 -9.2783941 -0.00014976488 -0.032412452 0.024838063 0.0071250946 -9.2783941 0 426800 -9.2783941 -9.2783941 0.00039682363 -0.0010685768 0.00047936063 0.001779687 -9.2783941 0 426900 -9.2783941 -9.2783941 -0.00025774739 -5.1865686e-05 -0.00029784185 -0.00042353462 -9.2783941 0 427000 -9.2783941 -9.2783941 0.00021682224 0.00037646437 0.00017137499 0.00010262735 -9.2783941 0 427054 -9.2783941 -9.2783941 5.5343177e-05 0.00012235229 3.9290473e-05 4.3867699e-06 -9.2783941 0 Loop time of 2.88762 on 1 procs for 724 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27798024022 -9.27839409079 -9.27839409079 Force two-norm initial, final = 0.0787258 3.4173e-07 Force max component initial, final = 0.076254 3.24142e-07 Final line search alpha, max atom move = 1 3.24142e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7295 | 2.7295 | 2.7295 | 0.0 | 94.52 Neigh | 0.0071402 | 0.0071402 | 0.0071402 | 0.0 | 0.25 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.87 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.04 Other | | 0.1244 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 427054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427054 -9.2726427 -9.2726427 11.213765 -2.0595854 3.1117526 32.589129 -9.2726427 0 427100 -9.2731336 -9.2731336 -4.1545784 -3.1363818 -5.369418 -3.9579353 -9.2731336 0 427200 -9.2731565 -9.2731565 -0.20037345 -0.3105181 -0.31382671 0.02322445 -9.2731565 0 427300 -9.2731567 -9.2731567 0.0037481001 -0.15089868 0.15041369 0.011729293 -9.2731567 0 427400 -9.2731567 -9.2731567 -0.019335051 -0.032259698 -0.015245099 -0.010500356 -9.2731567 0 427500 -9.2731567 -9.2731567 -0.0055560281 -0.01044924 -0.0017742364 -0.0044446083 -9.2731567 0 427600 -9.2731567 -9.2731567 3.1840201e-05 -0.00083630821 0.0013424983 -0.00041066947 -9.2731567 0 427700 -9.2731567 -9.2731567 0.00079237696 0.00039830705 0.00086115287 0.001117671 -9.2731567 0 427724 -9.2731567 -9.2731567 -0.00051324465 0.00023021579 -0.0015517449 -0.00021820484 -9.2731567 0 Loop time of 2.59977 on 1 procs for 670 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27264268851 -9.27315668444 -9.27315668444 Force two-norm initial, final = 0.0889167 4.2654e-06 Force max component initial, final = 0.0863244 4.11182e-06 Final line search alpha, max atom move = 1 4.11182e-06 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.375 | 2.375 | 2.375 | 0.0 | 91.35 Neigh | 0.041659 | 0.041659 | 0.041659 | 0.0 | 1.60 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 1.67 Output | 0.0071278 | 0.0071278 | 0.0071278 | 0.0 | 0.27 Modify | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.67 Other | | 0.1152 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 427724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427724 -9.2701381 -9.2701381 5.8079793 1.3384217 -1.0792768 17.164793 -9.2701381 0 427800 -9.2702848 -9.2702848 -0.087178691 -0.067718795 -0.15594775 -0.037869528 -9.2702848 0 427900 -9.2702851 -9.2702851 -0.069202615 -0.046316698 -0.066592251 -0.094698897 -9.2702851 0 428000 -9.2702852 -9.2702852 -0.071547357 -0.067724931 -0.080916075 -0.066001065 -9.2702852 0 428100 -9.2702855 -9.2702855 -0.0094240417 -0.027066059 -0.020210104 0.019004038 -9.2702855 0 428200 -9.2702855 -9.2702855 -0.0034437672 -0.0020900662 0.00094416705 -0.0091854023 -9.2702855 0 428300 -9.2702855 -9.2702855 -0.00045074174 -0.00099865573 -0.0018505018 0.0014969323 -9.2702855 0 428388 -9.2702855 -9.2702855 -0.00052978087 -0.0010578145 0.00069882376 -0.0012303519 -9.2702855 0 Loop time of 2.48327 on 1 procs for 664 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27013812876 -9.27028551491 -9.27028551491 Force two-norm initial, final = 0.0467547 4.86471e-06 Force max component initial, final = 0.0454871 3.26038e-06 Final line search alpha, max atom move = 1 3.26038e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3331 | 2.3331 | 2.3331 | 0.0 | 93.95 Neigh | 0.004359 | 0.004359 | 0.004359 | 0.0 | 0.18 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 2.08 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.09292 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 428388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428388 -9.2645383 -9.2645383 11.103849 -2.7456088 2.45787 33.599286 -9.2645383 0 428400 -9.2649668 -9.2649668 -1.8574203 -0.84246255 -2.6387185 -2.0910798 -9.2649668 0 428500 -9.265073 -9.265073 0.17491 0.88079994 0.69423761 -1.0503076 -9.265073 0 428600 -9.2650748 -9.2650748 -0.12448654 -0.098135493 -0.12179 -0.15353413 -9.2650748 0 428700 -9.2650749 -9.2650749 -0.0036273807 -0.013795449 -0.0086958748 0.011609182 -9.2650749 0 428800 -9.2650749 -9.2650749 -0.00096425475 -0.0014245594 -0.00055459912 -0.00091360578 -9.2650749 0 428900 -9.2650749 -9.2650749 -0.0012372614 -0.0013069471 -0.001553355 -0.00085148202 -9.2650749 0 429000 -9.2650749 -9.2650749 -0.00078426112 -0.0010056072 -0.0011668149 -0.00018036121 -9.2650749 0 429100 -9.2650749 -9.2650749 -3.4729286e-05 1.0192123e-05 -0.00011383167 -5.4831185e-07 -9.2650749 0 429200 -9.2650749 -9.2650749 3.1081397e-05 0.0001686047 0.00016917342 -0.00024453393 -9.2650749 0 429300 -9.2650749 -9.2650749 4.4311131e-05 3.6865397e-05 3.7243802e-05 5.8824194e-05 -9.2650749 0 429339 -9.2650749 -9.2650749 -5.8755511e-06 -4.1314408e-06 -4.161335e-06 -9.3338776e-06 -9.2650749 0 Loop time of 3.06296 on 1 procs for 951 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26453830242 -9.26507486009 -9.26507486009 Force two-norm initial, final = 0.0916097 3.41413e-08 Force max component initial, final = 0.0890596 2.474e-08 Final line search alpha, max atom move = 1 2.474e-08 Iterations, force evaluations = 951 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8297 | 2.8297 | 2.8297 | 0.0 | 92.38 Neigh | 0.039146 | 0.039146 | 0.039146 | 0.0 | 1.28 Comm | 0.034526 | 0.034526 | 0.034526 | 0.0 | 1.13 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.04 Other | | 0.1581 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 429339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429339 -9.2599905 -9.2599905 9.965871 -2.9768033 2.4140753 30.460341 -9.2599905 0 429400 -9.2604062 -9.2604062 0.58424921 0.50508983 0.65082302 0.59683479 -9.2604062 0 429500 -9.2604256 -9.2604256 0.0029453302 -0.16444511 0.012343592 0.16093751 -9.2604256 0 429600 -9.2604257 -9.2604257 -0.079408713 0.021547602 -0.066198848 -0.19357489 -9.2604257 0 429700 -9.2604258 -9.2604258 -0.012948162 -0.012633856 -0.015430473 -0.010780157 -9.2604258 0 429800 -9.2604259 -9.2604259 0.020698787 0.016529964 0.01307028 0.032496117 -9.2604259 0 429900 -9.2604259 -9.2604259 -0.00039949492 -0.0029303289 -0.00087479406 0.0026066382 -9.2604259 0 430000 -9.2604259 -9.2604259 -0.0016330545 -0.0009498232 -0.0020619517 -0.0018873887 -9.2604259 0 430100 -9.2604259 -9.2604259 -0.00027392695 0.0016451111 -0.0013883455 -0.0010785465 -9.2604259 0 430200 -9.2604259 -9.2604259 -5.0511124e-05 0.00019530417 -0.0002308824 -0.00011595515 -9.2604259 0 430273 -9.2604259 -9.2604259 -4.9795947e-05 -0.00012040692 -8.2979202e-05 5.3998276e-05 -9.2604259 0 Loop time of 2.52821 on 1 procs for 934 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 = -9.25999052586 -9.26042587081 -9.26042587081 Force two-norm initial, final = 0.0831943 4.24497e-07 Force max component initial, final = 0.0807767 3.1946e-07 Final line search alpha, max atom move = 1 3.1946e-07 Iterations, force evaluations = 934 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3929 | 2.3929 | 2.3929 | 0.0 | 94.65 Neigh | 0.0073571 | 0.0073571 | 0.0073571 | 0.0 | 0.29 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 1.21 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.06 Other | | 0.09558 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 430273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430273 -9.2561455 -9.2561455 9.1430305 -2.0742743 2.3128959 27.19047 -9.2561455 0 430300 -9.2564511 -9.2564511 1.1279327 1.4574616 1.0723433 0.85399313 -9.2564511 0 430400 -9.2564824 -9.2564824 0.20702012 0.056925601 0.52033416 0.04380059 -9.2564824 0 430500 -9.2564827 -9.2564827 0.058405163 0.084543543 0.0078206262 0.082851319 -9.2564827 0 430600 -9.256483 -9.256483 0.097500302 0.047674021 0.22555559 0.019271297 -9.256483 0 430700 -9.256483 -9.256483 0.023334345 0.052359032 0.018660887 -0.0010168847 -9.256483 0 430800 -9.2564831 -9.2564831 -0.020582373 -0.002103397 -0.015764596 -0.043879125 -9.2564831 0 430900 -9.2564831 -9.2564831 -0.0079281922 0.0039457673 -0.01674048 -0.010989864 -9.2564831 0 431000 -9.2564831 -9.2564831 0.00057194315 0.00071053832 0.0010581211 -5.2829991e-05 -9.2564831 0 431100 -9.2564831 -9.2564831 -0.00044533036 -0.00066009241 0.00023786176 -0.00091376043 -9.2564831 0 431200 -9.2564831 -9.2564831 -1.3666303e-07 -7.5253388e-07 -5.1080988e-07 8.5335465e-07 -9.2564831 0 431295 -9.2564831 -9.2564831 -2.2573701e-09 -7.1187563e-10 -5.0235411e-09 -1.0366936e-09 -9.2564831 0 Loop time of 3.54967 on 1 procs for 1022 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25614553653 -9.2564830595 -9.2564830595 Force two-norm initial, final = 0.0740878 1.38036e-11 Force max component initial, final = 0.072135 1.33318e-11 Final line search alpha, max atom move = 1 1.33318e-11 Iterations, force evaluations = 1022 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2652 | 3.2652 | 3.2652 | 0.0 | 91.99 Neigh | 0.004844 | 0.004844 | 0.004844 | 0.0 | 0.14 Comm | 0.097479 | 0.097479 | 0.097479 | 0.0 | 2.75 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0043619 | 0.0043619 | 0.0043619 | 0.0 | 0.12 Other | | 0.1775 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 431295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431295 -9.2530506 -9.2530506 6.9266414 -2.2013647 1.4613203 21.519969 -9.2530506 0 431300 -9.2531743 -9.2531743 -23.389758 -26.598707 -24.714771 -18.855795 -9.2531743 0 431400 -9.2532706 -9.2532706 -0.050126625 -0.015490797 -0.061377858 -0.073511219 -9.2532706 0 431500 -9.2532709 -9.2532709 -0.045904081 -0.039049827 -0.047882263 -0.050780153 -9.2532709 0 431600 -9.253271 -9.253271 -0.030217863 -0.036733003 -0.038558162 -0.015362423 -9.253271 0 431700 -9.2532711 -9.2532711 -0.018761188 -0.036784512 -0.015246345 -0.0042527067 -9.2532711 0 431800 -9.2532711 -9.2532711 0.0076495701 -0.0012340614 0.0099171591 0.014265612 -9.2532711 0 431900 -9.2532711 -9.2532711 0.0005578955 0.001188441 0.0043627359 -0.0038774904 -9.2532711 0 432000 -9.2532711 -9.2532711 -7.558135e-05 -7.1812697e-05 -7.6477475e-05 -7.8453877e-05 -9.2532711 0 432100 -9.2532711 -9.2532711 -0.0005466028 -3.7280195e-05 -0.0010338097 -0.00056871853 -9.2532711 0 432200 -9.2532711 -9.2532711 1.524051e-05 -0.00012925507 0.0001765433 -1.5667096e-06 -9.2532711 0 432233 -9.2532711 -9.2532711 1.9520878e-06 4.7422552e-06 8.9215783e-05 -8.8101774e-05 -9.2532711 0 Loop time of 3.09559 on 1 procs for 938 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25305064199 -9.25327111127 -9.25327111127 Force two-norm initial, final = 0.0587528 3.35148e-07 Force max component initial, final = 0.0571134 2.36841e-07 Final line search alpha, max atom move = 1 2.36841e-07 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9621 | 2.9621 | 2.9621 | 0.0 | 95.69 Neigh | 0.0066416 | 0.0066416 | 0.0066416 | 0.0 | 0.21 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 0.88 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.04 Other | | 0.09825 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 432233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432233 -9.2506444 -9.2506444 4.719998 -2.2519417 0.65589026 15.756045 -9.2506444 0 432300 -9.2507751 -9.2507751 -0.048232772 0.21070303 -0.080040209 -0.27536113 -9.2507751 0 432400 -9.2507765 -9.2507765 -0.058596443 0.11079221 0.034728669 -0.32131021 -9.2507765 0 432500 -9.250777 -9.250777 -0.037962991 0.078792212 0.04074167 -0.23342286 -9.250777 0 432600 -9.2507773 -9.2507773 -0.0020473331 -0.037272334 0.016038378 0.015091956 -9.2507773 0 432700 -9.2507774 -9.2507774 -2.6802705e-06 -0.00068723102 0.00067415282 5.037388e-06 -9.2507774 0 432800 -9.2507774 -9.2507774 -0.00040002426 -0.00044200716 -0.00049307604 -0.00026498957 -9.2507774 0 432839 -9.2507774 -9.2507774 2.075125e-06 2.5809259e-05 1.7886598e-05 -3.7470482e-05 -9.2507774 0 Loop time of 2.54978 on 1 procs for 606 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 = -9.25064439883 -9.25077741438 -9.25077741438 Force two-norm initial, final = 0.0432345 1.38214e-07 Force max component initial, final = 0.0418289 9.94755e-08 Final line search alpha, max atom move = 1 9.94755e-08 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4052 | 2.4052 | 2.4052 | 0.0 | 94.33 Neigh | 0.006496 | 0.006496 | 0.006496 | 0.0 | 0.25 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 0.69 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.03 Other | | 0.1195 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 432839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432839 -9.2489553 -9.2489553 3.1357212 -1.757755 0.30388377 10.861035 -9.2489553 0 432900 -9.2490164 -9.2490164 -0.33250616 -0.14550037 -0.49675362 -0.35526449 -9.2490164 0 433000 -9.2490172 -9.2490172 0.00068552052 0.058424909 -0.01998392 -0.036384427 -9.2490172 0 433100 -9.2490174 -9.2490174 0.12225569 0.15767252 0.12667875 0.082415789 -9.2490174 0 433200 -9.2490176 -9.2490176 -0.16052008 -0.14489936 -0.24203923 -0.094621646 -9.2490176 0 433300 -9.2490176 -9.2490176 -0.0058827802 -0.0016604373 -0.038183259 0.022195355 -9.2490176 0 433400 -9.2490176 -9.2490176 0.001146926 0.0022397652 -0.0018047987 0.0030058117 -9.2490176 0 433500 -9.2490176 -9.2490176 0.00058389137 0.00064282034 0.00016425219 0.00094460158 -9.2490176 0 433545 -9.2490176 -9.2490176 -1.7893477e-06 -4.8232997e-06 -2.4150692e-06 1.8703257e-06 -9.2490176 0 Loop time of 1.6499 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 = -9.24895529261 -9.24901762789 -9.24901762789 Force two-norm initial, final = 0.0298956 3.79438e-07 Force max component initial, final = 0.0288406 8.55054e-08 Final line search alpha, max atom move = 0.5 4.27527e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 93.94 Neigh | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.14 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 1.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.0768 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433545 -9.2479417 -9.2479417 2.2366735 -0.76708232 0.44585919 7.0312437 -9.2479417 0 433600 -9.2479652 -9.2479652 -0.24978007 -0.15589036 -0.019623387 -0.57382646 -9.2479652 0 433700 -9.247966 -9.247966 0.047306671 0.0574869 0.072694634 0.011738479 -9.247966 0 433800 -9.2479661 -9.2479661 -0.039607119 -0.016786425 -0.036206988 -0.065827944 -9.2479661 0 433900 -9.2479662 -9.2479662 0.0033879957 -0.036149918 0.028362463 0.017951443 -9.2479662 0 434000 -9.2479662 -9.2479662 0.0012827636 -0.0017216055 -0.00072923623 0.0062991324 -9.2479662 0 434100 -9.2479662 -9.2479662 -0.0012737881 -0.0018316957 -0.00094346156 -0.0010462071 -9.2479662 0 434169 -9.2479662 -9.2479662 -6.4918654e-06 -7.359837e-05 -1.0053024e-05 6.4175798e-05 -9.2479662 0 Loop time of 1.72318 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 = -9.24794169571 -9.24796619002 -9.24796619002 Force two-norm initial, final = 0.0192048 3.25054e-07 Force max component initial, final = 0.0186737 1.95487e-07 Final line search alpha, max atom move = 1 1.95487e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 94.07 Neigh | 0.0030048 | 0.0030048 | 0.0030048 | 0.0 | 0.17 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 0.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.04 Other | | 0.08136 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 434169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434169 -9.2476036 -9.2476036 0.75352053 -0.24382418 0.14007919 2.3643066 -9.2476036 0 434200 -9.2476062 -9.2476062 -0.15003709 -0.42193892 0.063429926 -0.091602268 -9.2476062 0 434300 -9.2476064 -9.2476064 -0.0036952401 0.012884058 -0.011881724 -0.012088054 -9.2476064 0 434365 -9.2476064 -9.2476064 0.00014221259 0.00026671673 0.00013729992 2.2621103e-05 -9.2476064 0 Loop time of 0.413771 on 1 procs for 196 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24760356009 -9.24760637668 -9.24760637668 Force two-norm initial, final = 0.00645234 9.62296e-07 Force max component initial, final = 0.00627984 7.08454e-07 Final line search alpha, max atom move = 1 7.08454e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38923 | 0.38923 | 0.38923 | 0.0 | 94.07 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.26 Comm | 0.0060222 | 0.0060222 | 0.0060222 | 0.0 | 1.46 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.07 Other | | 0.01708 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434365 -9.247932 -9.247932 -0.68827911 0.26960469 -0.15478968 -2.1796524 -9.247932 0 434400 -9.2479345 -9.2479345 -0.016210443 0.00068071848 -0.027736697 -0.021575349 -9.2479345 0 434500 -9.2479349 -9.2479349 0.022582979 -0.0010367497 0.049359505 0.019426183 -9.2479349 0 434600 -9.2479349 -9.2479349 0.0026554749 0.014689154 -0.010733726 0.0040109969 -9.2479349 0 434700 -9.2479349 -9.2479349 0.0013220848 -0.0043945903 0.0034767433 0.0048841014 -9.2479349 0 434800 -9.2479349 -9.2479349 -0.00036971751 -0.00072489121 -0.00071866108 0.00033439977 -9.2479349 0 434900 -9.2479349 -9.2479349 -9.4960128e-05 -9.9025941e-05 -9.5411842e-05 -9.04426e-05 -9.2479349 0 435000 -9.2479349 -9.2479349 -9.7481416e-07 -3.0435581e-07 -3.5211155e-07 -2.2679751e-06 -9.2479349 0 435069 -9.2479349 -9.2479349 5.7787945e-08 1.1504586e-07 1.1166887e-07 -5.3350892e-08 -9.2479349 0 Loop time of 1.66986 on 1 procs for 704 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24793196253 -9.24793489644 -9.24793489644 Force two-norm initial, final = 0.00596589 9.77171e-10 Force max component initial, final = 0.00578959 3.05564e-10 Final line search alpha, max atom move = 0.5 1.52782e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5905 | 1.5905 | 1.5905 | 0.0 | 95.25 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 1.12 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.05 Other | | 0.05898 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435069 -9.2489414 -9.2489414 -2.1060125 0.76614873 -0.45362208 -6.6305642 -9.2489414 0 435100 -9.2489629 -9.2489629 0.01862218 -0.024317963 0.051583618 0.028600884 -9.2489629 0 435200 -9.2489643 -9.2489643 0.012266292 0.018418869 0.022679767 -0.0042997607 -9.2489643 0 435300 -9.2489643 -9.2489643 -0.0045102221 -0.0052629534 -0.0061724927 -0.0020952201 -9.2489643 0 435400 -9.2489643 -9.2489643 0.00017796023 0.00044838455 0.00044733372 -0.00036183756 -9.2489643 0 435421 -9.2489643 -9.2489643 5.4802925e-05 5.1425522e-05 5.6977816e-05 5.6005438e-05 -9.2489643 0 Loop time of 0.961114 on 1 procs for 352 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24894138125 -9.24896427366 -9.24896427366 Force two-norm initial, final = 0.0181276 4.59567e-07 Force max component initial, final = 0.0176111 1.51322e-07 Final line search alpha, max atom move = 0.5 7.56608e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90455 | 0.90455 | 0.90455 | 0.0 | 94.12 Neigh | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.19 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 1.07 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.04392 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435421 -9.2506319 -9.2506319 -3.4837961 1.2193518 -0.7350685 -10.935671 -9.2506319 0 435500 -9.2506953 -9.2506953 -0.018207117 0.0099632244 0.0034292163 -0.06801379 -9.2506953 0 435600 -9.2506954 -9.2506954 0.014287512 -0.012764339 0.02388209 0.031744785 -9.2506954 0 435700 -9.2506954 -9.2506954 -0.0016016516 -0.00084156642 -0.0062262081 0.0022628197 -9.2506954 0 435800 -9.2506954 -9.2506954 -0.00095146269 -0.0022031543 -0.0018031017 0.0011518679 -9.2506954 0 435832 -9.2506954 -9.2506954 3.4863986e-05 -0.00042034741 0.00061692031 -9.1980946e-05 -9.2506954 0 Loop time of 1.31742 on 1 procs for 411 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25063187587 -9.25069544066 -9.25069544066 Force two-norm initial, final = 0.0298829 2.03105e-06 Force max component initial, final = 0.0290427 1.63814e-06 Final line search alpha, max atom move = 1 1.63814e-06 Iterations, force evaluations = 411 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 93.25 Neigh | 0.0033267 | 0.0033267 | 0.0033267 | 0.0 | 0.25 Comm | 0.029216 | 0.029216 | 0.029216 | 0.0 | 2.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.05567 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 435832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435832 -9.2530166 -9.2530166 -4.8275837 1.6209349 -1.0114948 -15.092191 -9.2530166 0 435900 -9.253139 -9.253139 0.056917475 1.828162 -0.78583286 -0.87157669 -9.253139 0 436000 -9.2531401 -9.2531401 0.014830525 0.064450262 -0.006863205 -0.013095483 -9.2531401 0 436100 -9.2531402 -9.2531402 0.057028904 0.065230836 0.050709951 0.055145925 -9.2531402 0 436200 -9.2531402 -9.2531402 0.0015615829 0.00076310139 0.0046780877 -0.00075644026 -9.2531402 0 436300 -9.2531402 -9.2531402 2.0481355e-05 -2.7415257e-06 6.6955752e-05 -2.7701608e-06 -9.2531402 0 436400 -9.2531402 -9.2531402 4.7161211e-06 -2.4053584e-06 1.7556368e-06 1.4798085e-05 -9.2531402 0 436500 -9.2531402 -9.2531402 3.9965266e-08 -4.6747678e-08 4.7025874e-09 1.6194089e-07 -9.2531402 0 436554 -9.2531402 -9.2531402 -6.2166107e-09 -4.3101505e-09 -4.2208803e-09 -1.0118801e-08 -9.2531402 0 Loop time of 2.43706 on 1 procs for 722 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 = -9.25301655326 -9.25314016654 -9.25314016654 Force two-norm initial, final = 0.0412236 3.21526e-11 Force max component initial, final = 0.0400745 2.68687e-11 Final line search alpha, max atom move = 1 2.68687e-11 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2858 | 2.2858 | 2.2858 | 0.0 | 93.79 Neigh | 0.003098 | 0.003098 | 0.003098 | 0.0 | 0.13 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 1.54 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.04 Other | | 0.1097 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436554 -9.2561217 -9.2561217 -5.5134303 2.7314986 -1.1227948 -18.148995 -9.2561217 0 436600 -9.2563042 -9.2563042 -0.49142147 -0.46701354 -0.14068556 -0.8665653 -9.2563042 0 436700 -9.2563118 -9.2563118 -0.4398964 -0.73268017 -0.38959048 -0.19741857 -9.2563118 0 436800 -9.2563127 -9.2563127 0.097576716 0.077483287 0.10114338 0.11410348 -9.2563127 0 436900 -9.256313 -9.256313 -0.07955278 0.029252854 -0.081946278 -0.18596492 -9.256313 0 437000 -9.2563132 -9.2563132 -0.0029651715 -0.005051509 0.028739296 -0.032583301 -9.2563132 0 437100 -9.2563132 -9.2563132 0.0072907076 0.0063259262 0.010603184 0.0049430125 -9.2563132 0 437200 -9.2563132 -9.2563132 -0.00010400567 0.00040625161 -0.0018153995 0.0010971309 -9.2563132 0 437300 -9.2563132 -9.2563132 0.00025964654 0.00028014934 0.00035232838 0.0001464619 -9.2563132 0 437400 -9.2563132 -9.2563132 5.5222258e-05 0.00021133642 -1.4560917e-05 -3.1108726e-05 -9.2563132 0 437485 -9.2563132 -9.2563132 -5.1830722e-07 -2.1965608e-06 -5.8946826e-07 1.2311074e-06 -9.2563132 0 Loop time of 3.13245 on 1 procs for 931 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25612174865 -9.25631317999 -9.25631317999 Force two-norm initial, final = 0.0498916 7.29546e-09 Force max component initial, final = 0.0481799 5.82924e-09 Final line search alpha, max atom move = 1 5.82924e-09 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9988 | 2.9988 | 2.9988 | 0.0 | 95.73 Neigh | 0.0068612 | 0.0068612 | 0.0068612 | 0.0 | 0.22 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 1.27 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.04 Other | | 0.08569 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 437485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437485 -9.2599294 -9.2599294 -7.3513662 2.1715754 -1.5451164 -22.680558 -9.2599294 0 437500 -9.2601825 -9.2601825 -1.8334946 -1.4089979 -2.8664219 -1.2250641 -9.2601825 0 437600 -9.2602169 -9.2602169 0.46916818 0.58075184 0.45119137 0.37556134 -9.2602169 0 437700 -9.2602199 -9.2602199 0.0066324987 -0.0926718 -0.065228167 0.17779746 -9.2602199 0 437800 -9.2602206 -9.2602206 0.0096651781 -0.011698417 0.12006747 -0.079373523 -9.2602206 0 437900 -9.260221 -9.260221 -0.012998573 -0.026731916 -0.023424051 0.011160249 -9.260221 0 438000 -9.260221 -9.260221 -0.00022926 -0.0005093426 0.00026858967 -0.00044702706 -9.260221 0 438018 -9.260221 -9.260221 -0.00011420353 -7.9651079e-05 -2.6855559e-05 -0.00023610396 -9.260221 0 Loop time of 1.83424 on 1 procs for 533 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25992936336 -9.2602209934 -9.2602209934 Force two-norm initial, final = 0.0618842 6.88229e-07 Force max component initial, final = 0.060193 6.26617e-07 Final line search alpha, max atom move = 1 6.26617e-07 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7635 | 1.7635 | 1.7635 | 0.0 | 96.14 Neigh | 0.0066676 | 0.0066676 | 0.0066676 | 0.0 | 0.36 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 0.84 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.04789 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 438018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438018 -9.2644199 -9.2644199 -8.4323185 2.5223197 -2.0293693 -25.789906 -9.2644199 0 438100 -9.2648008 -9.2648008 -0.38942967 -0.33234462 -0.56989771 -0.26604669 -9.2648008 0 438200 -9.2648045 -9.2648045 -0.0015805806 -0.16483527 0.0066935348 0.15339999 -9.2648045 0 438300 -9.2648052 -9.2648052 0.025035654 0.037526292 -0.089141513 0.12672218 -9.2648052 0 438400 -9.2648056 -9.2648056 -0.19136522 -0.021424784 0.077602511 -0.63027339 -9.2648056 0 438500 -9.2648057 -9.2648057 0.001945676 0.0016244555 0.00504197 -0.00082939743 -9.2648057 0 438600 -9.2648057 -9.2648057 0.0068127905 0.003947068 0.0085571741 0.0079341296 -9.2648057 0 438700 -9.2648057 -9.2648057 1.3460753e-05 -0.00053683488 8.4910233e-05 0.0004923069 -9.2648057 0 438800 -9.2648057 -9.2648057 -1.8652728e-06 -5.0627296e-05 -5.8497104e-05 0.00010352858 -9.2648057 0 438900 -9.2648057 -9.2648057 -1.9004013e-06 -8.9318335e-06 -7.8456405e-06 1.107627e-05 -9.2648057 0 439000 -9.2648057 -9.2648057 -3.0543009e-06 -8.9241443e-06 -1.0505115e-05 1.0266357e-05 -9.2648057 0 439034 -9.2648057 -9.2648057 1.1155391e-05 -4.5285035e-06 -1.693154e-06 3.968783e-05 -9.2648057 0 Loop time of 3.34813 on 1 procs for 1016 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 = -9.26441992528 -9.26480570158 -9.26480570158 Force two-norm initial, final = 0.0704369 1.06663e-07 Force max component initial, final = 0.0684204 1.05294e-07 Final line search alpha, max atom move = 1 1.05294e-07 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1672 | 3.1672 | 3.1672 | 0.0 | 94.59 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 0.40 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 1.38 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.04 Other | | 0.1195 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 439034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439034 -9.2695172 -9.2695172 -9.9053076 1.2675773 -2.0060667 -28.977433 -9.2695172 0 439100 -9.2699859 -9.2699859 -1.7184846 -2.3335805 -0.65743105 -2.1644423 -9.2699859 0 439200 -9.2699982 -9.2699982 -0.11877349 0.12283267 -0.37485821 -0.10429491 -9.2699982 0 439300 -9.2699986 -9.2699986 -0.015166465 -0.095262479 0.05403119 -0.0042681067 -9.2699986 0 439400 -9.2699987 -9.2699987 0.0015071438 -0.00073345948 -0.01781613 0.023071021 -9.2699987 0 439500 -9.2699988 -9.2699988 -0.095000292 -0.10212013 -0.12528717 -0.057593573 -9.2699988 0 439600 -9.2699988 -9.2699988 -0.00079909849 -0.0052259113 0.0064665151 -0.0036378992 -9.2699988 0 439700 -9.2699988 -9.2699988 0.0042338047 0.0051826567 0.0041196154 0.003399142 -9.2699988 0 439800 -9.2699988 -9.2699988 0.00011997535 -0.00054779622 0.00082405456 8.3667718e-05 -9.2699988 0 439900 -9.2699988 -9.2699988 4.4835585e-05 5.1620839e-05 4.1383264e-05 4.1502653e-05 -9.2699988 0 439928 -9.2699988 -9.2699988 2.1834424e-05 3.5484748e-05 9.1964185e-06 2.0822104e-05 -9.2699988 0 Loop time of 3.45573 on 1 procs for 894 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 = -9.26951721372 -9.26999878038 -9.26999878038 Force two-norm initial, final = 0.0787286 1.18983e-07 Force max component initial, final = 0.0768456 9.40514e-08 Final line search alpha, max atom move = 1 9.40514e-08 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1701 | 3.1701 | 3.1701 | 0.0 | 91.73 Neigh | 0.010386 | 0.010386 | 0.010386 | 0.0 | 0.30 Comm | 0.077991 | 0.077991 | 0.077991 | 0.0 | 2.26 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.04 Other | | 0.1959 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 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 : 439928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439928 -9.2749632 -9.2749632 -9.9655315 1.1987548 -2.046964 -29.048385 -9.2749632 0 440000 -9.2754519 -9.2754519 -1.5082611 -2.0128968 -3.4129007 0.90101421 -9.2754519 0 440100 -9.2754646 -9.2754646 -0.75554341 -0.86839089 -0.60936731 -0.78887203 -9.2754646 0 440200 -9.2754676 -9.2754676 -0.051059016 0.14557141 -0.22715625 -0.071592212 -9.2754676 0 440300 -9.2754694 -9.2754694 0.16942759 0.29761585 0.19512389 0.01554303 -9.2754694 0 440400 -9.2754696 -9.2754696 0.025044852 0.011124523 0.074534192 -0.010524159 -9.2754696 0 440500 -9.2754696 -9.2754696 0.02403864 0.020897763 0.057021515 -0.0058033571 -9.2754696 0 440600 -9.2754697 -9.2754697 0.016920119 0.037758306 0.014044485 -0.0010424327 -9.2754697 0 440700 -9.2754697 -9.2754697 -0.022480379 -0.050750508 -0.049388054 0.032697424 -9.2754697 0 440800 -9.2754697 -9.2754697 -0.001449249 -0.00054575911 -0.00097847801 -0.0028235099 -9.2754697 0 440900 -9.2754697 -9.2754697 0.00028360651 0.00033014836 0.0004161211 0.00010455007 -9.2754697 0 440990 -9.2754697 -9.2754697 9.0052718e-08 -6.1240706e-07 -6.3147667e-07 1.5140419e-06 -9.2754697 0 Loop time of 3.43497 on 1 procs for 1062 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27496318166 -9.27546967633 -9.27546967633 Force two-norm initial, final = 0.0790031 8.51276e-09 Force max component initial, final = 0.0769982 4.01344e-09 Final line search alpha, max atom move = 0.5 2.00672e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2369 | 3.2369 | 3.2369 | 0.0 | 94.23 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 0.57 Comm | 0.032865 | 0.032865 | 0.032865 | 0.0 | 0.96 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.04 Other | | 0.144 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440990 -9.2802754 -9.2802754 -8.6080064 2.5575673 -1.8573412 -26.524245 -9.2802754 0 441000 -9.2806156 -9.2806156 -17.8208 -19.172413 -19.403809 -14.886178 -9.2806156 0 441100 -9.2807245 -9.2807245 0.043058437 0.014121106 -0.0037140101 0.11876821 -9.2807245 0 441200 -9.2807271 -9.2807271 -0.11842463 -0.15425238 0.076500411 -0.27752192 -9.2807271 0 441300 -9.2807273 -9.2807273 0.15604915 0.013265535 0.10484936 0.35003256 -9.2807273 0 441400 -9.2807274 -9.2807274 0.0026959868 0.0063841865 0.007081794 -0.0053780201 -9.2807274 0 441500 -9.2807274 -9.2807274 0.013946457 0.020337069 0.021338815 0.00016348612 -9.2807274 0 441600 -9.2807274 -9.2807274 0.00076157163 0.0031663849 0.0008100283 -0.0016916983 -9.2807274 0 441665 -9.2807274 -9.2807274 -9.6879918e-05 -0.00018933034 -0.00046554804 0.00036423862 -9.2807274 0 Loop time of 2.51084 on 1 procs for 675 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28027538653 -9.28072741745 -9.28072741745 Force two-norm initial, final = 0.0724848 2.60164e-06 Force max component initial, final = 0.0702756 1.23305e-06 Final line search alpha, max atom move = 1 1.23305e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3325 | 2.3325 | 2.3325 | 0.0 | 92.90 Neigh | 0.025544 | 0.025544 | 0.025544 | 0.0 | 1.02 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.04 Other | | 0.1296 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 441665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441665 -9.2848276 -9.2848276 -7.7178148 1.0575812 -1.5837314 -22.627294 -9.2848276 0 441700 -9.2851165 -9.2851165 -0.50490536 -0.94375031 -0.93741301 0.36644723 -9.2851165 0 441800 -9.2851334 -9.2851334 0.13666014 0.81208208 0.0043996229 -0.40650128 -9.2851334 0 441900 -9.2851355 -9.2851355 0.23212005 0.00087364 0.30634435 0.38914215 -9.2851355 0 442000 -9.2851363 -9.2851363 -0.068095074 -0.21122607 0.10409436 -0.097153509 -9.2851363 0 442100 -9.2851369 -9.2851369 0.012043772 0.019804075 0.018876923 -0.002549683 -9.2851369 0 442200 -9.2851369 -9.2851369 -0.011528646 -0.021791871 -0.0014298611 -0.011364207 -9.2851369 0 442300 -9.2851369 -9.2851369 0.0030694003 0.0022768235 0.0027910735 0.0041403039 -9.2851369 0 442400 -9.2851369 -9.2851369 6.0341166e-06 -1.0545864e-06 3.5059633e-05 -1.5902696e-05 -9.2851369 0 442451 -9.2851369 -9.2851369 -2.7473116e-06 -6.1625476e-06 1.5807245e-05 -1.7886632e-05 -9.2851369 0 Loop time of 2.42957 on 1 procs for 786 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28482758355 -9.28513691888 -9.28513691888 Force two-norm initial, final = 0.0615602 2.58165e-07 Force max component initial, final = 0.0599256 4.73739e-08 Final line search alpha, max atom move = 0.5 2.3687e-08 Iterations, force evaluations = 786 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2996 | 2.2996 | 2.2996 | 0.0 | 94.65 Neigh | 0.01113 | 0.01113 | 0.01113 | 0.0 | 0.46 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 1.04 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.04 Other | | 0.09235 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 442451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442451 -9.2876954 -9.2876954 -5.0571592 -0.66979377 -0.6696171 -13.832067 -9.2876954 0 442500 -9.2878021 -9.2878021 -0.10616715 0.98640483 -0.53346642 -0.77143986 -9.2878021 0 442600 -9.2878082 -9.2878082 0.089842055 0.059553546 0.041377084 0.16859553 -9.2878082 0 442700 -9.2878083 -9.2878083 -0.0028471042 0.030384163 0.037893074 -0.07681855 -9.2878083 0 442800 -9.2878083 -9.2878083 -0.001685845 -0.0028716485 -0.0024977544 0.00031186803 -9.2878083 0 442900 -9.2878083 -9.2878083 3.5912978e-05 6.1498589e-05 4.1133155e-05 5.107191e-06 -9.2878083 0 442927 -9.2878083 -9.2878083 5.2267507e-06 3.5642103e-05 1.2119803e-05 -3.2081654e-05 -9.2878083 0 Loop time of 1.92754 on 1 procs for 476 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28769535622 -9.2878082649 -9.2878082649 Force two-norm initial, final = 0.0375923 1.75e-07 Force max component initial, final = 0.0366207 9.4339e-08 Final line search alpha, max atom move = 1 9.4339e-08 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 94.91 Neigh | 0.0052514 | 0.0052514 | 0.0052514 | 0.0 | 0.27 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 1.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.06407 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 442927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442927 -9.288096 -9.288096 -0.51314815 -0.80557752 0.60498179 -1.3388487 -9.288096 0 443000 -9.288097 -9.288097 -0.016923394 -0.028143038 -0.025473461 0.0028463176 -9.288097 0 443100 -9.288097 -9.288097 -0.0058365969 -0.011149217 -0.0096465847 0.003286011 -9.288097 0 443200 -9.288097 -9.288097 -0.00050297282 -0.00090368587 -0.0010002304 0.00039499781 -9.288097 0 443288 -9.288097 -9.288097 -2.2119679e-08 6.9913163e-09 2.8578017e-07 -3.5913052e-07 -9.288097 0 Loop time of 1.18794 on 1 procs for 361 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28809598135 -9.28809699024 -9.28809699024 Force two-norm initial, final = 0.00450192 1.74892e-08 Force max component initial, final = 0.00354392 4.03631e-09 Final line search alpha, max atom move = 0.5 2.01815e-09 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010912 | 0.010912 | 0.010912 | 0.0 | 0.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.05214 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443288 -9.2859315 -9.2859315 4.3678873 -0.96144549 1.9451141 12.119993 -9.2859315 0 443300 -9.2859956 -9.2859956 -0.7977851 -0.69073503 -0.98778018 -0.71484009 -9.2859956 0 443400 -9.2860088 -9.2860088 -0.36434098 -0.4682592 -0.33525099 -0.28951275 -9.2860088 0 443500 -9.2860103 -9.2860103 0.021447883 -0.065096776 0.092299516 0.037140909 -9.2860103 0 443600 -9.2860109 -9.2860109 0.033535907 0.047628732 -0.082608413 0.1355874 -9.2860109 0 443700 -9.2860115 -9.2860115 -0.011523107 -0.022167982 -0.023800971 0.011399633 -9.2860115 0 443800 -9.2860115 -9.2860115 0.00090480457 0.00084461882 0.00090751375 0.00096228116 -9.2860115 0 443900 -9.2860115 -9.2860115 0.00024817846 1.0389622e-05 0.00041351651 0.00032062924 -9.2860115 0 444000 -9.2860115 -9.2860115 -1.5192679e-05 -1.6332052e-05 -4.6889145e-07 -2.8777093e-05 -9.2860115 0 444091 -9.2860115 -9.2860115 8.0875864e-06 9.3081592e-06 1.3312458e-05 1.6421424e-06 -9.2860115 0 Loop time of 2.59409 on 1 procs for 803 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28593153535 -9.28601149445 -9.28601149445 Force two-norm initial, final = 0.0333751 4.33135e-08 Force max component initial, final = 0.0320809 3.52412e-08 Final line search alpha, max atom move = 1 3.52412e-08 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.436 | 2.436 | 2.436 | 0.0 | 93.91 Neigh | 0.004071 | 0.004071 | 0.004071 | 0.0 | 0.16 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 2.09 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.04 Other | | 0.09838 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 444091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444091 -9.2818443 -9.2818443 7.7967315 -2.4350169 2.8252197 22.999992 -9.2818443 0 444100 -9.2820305 -9.2820305 4.990784 9.664296 1.2832044 4.0248516 -9.2820305 0 444200 -9.2821164 -9.2821164 -0.18597145 0.10324779 -0.24142531 -0.41973682 -9.2821164 0 444300 -9.2821172 -9.2821172 0.010876821 -0.080384594 0.037310715 0.075704343 -9.2821172 0 444400 -9.2821173 -9.2821173 0.0075694375 0.014143277 0.0093384645 -0.00077342957 -9.2821173 0 444500 -9.2821173 -9.2821173 -0.00038148683 0.00079908328 -0.00054434372 -0.0013992001 -9.2821173 0 444514 -9.2821173 -9.2821173 0.00068494485 0.00089613258 0.00097095944 0.00018774253 -9.2821173 0 Loop time of 1.80387 on 1 procs for 423 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 = -9.28184428263 -9.28211734495 -9.28211734495 Force two-norm initial, final = 0.0631587 4.35416e-06 Force max component initial, final = 0.0608894 2.57103e-06 Final line search alpha, max atom move = 1 2.57103e-06 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7246 | 1.7246 | 1.7246 | 0.0 | 95.60 Neigh | 0.00494 | 0.00494 | 0.00494 | 0.0 | 0.27 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 1.70 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.04282 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 444514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444514 -9.2767985 -9.2767985 10.006661 -2.9427633 3.3258738 29.636873 -9.2767985 0 444600 -9.2772264 -9.2772264 -0.37383458 0.34912271 -1.1931249 -0.27750156 -9.2772264 0 444700 -9.2772297 -9.2772297 -0.059662748 0.2863798 -0.1317039 -0.33366415 -9.2772297 0 444800 -9.2772311 -9.2772311 0.30624723 0.18521495 0.55227416 0.18125257 -9.2772311 0 444900 -9.2772332 -9.2772332 -0.047459998 -0.091917406 -0.1053515 0.05488891 -9.2772332 0 445000 -9.2772334 -9.2772334 -0.0031533684 -0.0045063706 -0.0044597501 -0.0004939844 -9.2772334 0 445060 -9.2772334 -9.2772334 -0.00021812523 -0.00054825913 -0.00043860395 0.00033248739 -9.2772334 0 Loop time of 1.49135 on 1 procs for 546 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27679851325 -9.27723340156 -9.27723340156 Force two-norm initial, final = 0.0812258 2.52269e-06 Force max component initial, final = 0.0784821 1.45261e-06 Final line search alpha, max atom move = 1 1.45261e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 93.28 Neigh | 0.0084317 | 0.0084317 | 0.0084317 | 0.0 | 0.57 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 0.99 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.04 Other | | 0.07646 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 445060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445060 -9.2716129 -9.2716129 11.001627 -2.4174414 3.3960246 32.026297 -9.2716129 0 445100 -9.2720869 -9.2720869 -0.19116519 -0.24649494 -0.2851273 -0.041873325 -9.2720869 0 445200 -9.272107 -9.272107 -0.030218018 0.010991792 -0.011324948 -0.090320898 -9.272107 0 445300 -9.2721071 -9.2721071 -0.0012765515 0.020278609 0.045265061 -0.069373325 -9.2721071 0 445400 -9.2721071 -9.2721071 -0.021811404 -0.019917149 -0.005633154 -0.039883909 -9.2721071 0 445500 -9.2721072 -9.2721072 -0.0020754923 -9.6303103e-05 -0.0031330095 -0.0029971644 -9.2721072 0 445600 -9.2721072 -9.2721072 0.00031573832 0.0013821966 -0.00042753809 -7.4435637e-06 -9.2721072 0 445684 -9.2721072 -9.2721072 0.00021475073 -0.00038915206 0.001235943 -0.00020253871 -9.2721072 0 Loop time of 1.57601 on 1 procs for 624 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27161287784 -9.27210715176 -9.27210715176 Force two-norm initial, final = 0.0875351 3.5039e-06 Force max component initial, final = 0.0848412 3.27531e-06 Final line search alpha, max atom move = 1 3.27531e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 93.80 Neigh | 0.0065806 | 0.0065806 | 0.0065806 | 0.0 | 0.42 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 1.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.0712 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 445684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445684 -9.2667647 -9.2667647 10.590249 -3.1770389 3.9050893 31.042698 -9.2667647 0 445700 -9.2671576 -9.2671576 0.24464213 -1.0972752 1.8647383 -0.033536711 -9.2671576 0 445800 -9.2672213 -9.2672213 0.24346921 0.11778271 0.42723775 0.18538716 -9.2672213 0 445900 -9.267223 -9.267223 -0.0067511488 -0.039585942 0.070905167 -0.051572671 -9.267223 0 446000 -9.2672233 -9.2672233 0.0019816777 -0.030445643 0.037034993 -0.00064431594 -9.2672233 0 446100 -9.2672234 -9.2672234 0.005906282 0.023490338 0.0026903404 -0.0084618323 -9.2672234 0 446200 -9.2672234 -9.2672234 -0.0065790813 0.0039020083 -0.0064955502 -0.017143702 -9.2672234 0 446300 -9.2672234 -9.2672234 -0.0011600987 -0.00072883555 -0.0031022501 0.00035078956 -9.2672234 0 446400 -9.2672234 -9.2672234 1.8534087e-05 1.8129079e-05 2.1529924e-05 1.5943259e-05 -9.2672234 0 446410 -9.2672234 -9.2672234 6.4368913e-07 2.5164581e-07 3.2160811e-06 -1.5366595e-06 -9.2672234 0 Loop time of 2.11805 on 1 procs for 726 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 = -9.26676465355 -9.26722341846 -9.26722341846 Force two-norm initial, final = 0.0852089 2.10058e-07 Force max component initial, final = 0.08227 3.73447e-08 Final line search alpha, max atom move = 0.5 1.86724e-08 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0101 | 2.0101 | 2.0101 | 0.0 | 94.90 Neigh | 0.0077989 | 0.0077989 | 0.0077989 | 0.0 | 0.37 Comm | 0.033791 | 0.033791 | 0.033791 | 0.0 | 1.60 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.06522 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446410 -9.2624911 -9.2624911 9.2093307 -3.2361048 2.9483068 27.91579 -9.2624911 0 446500 -9.2628574 -9.2628574 0.11093132 0.41365716 -0.26977795 0.18891474 -9.2628574 0 446600 -9.2628604 -9.2628604 -0.067961929 0.13315445 -0.43919024 0.10215 -9.2628604 0 446700 -9.2628608 -9.2628608 0.0092077668 -0.0085374655 0.032648972 0.0035117933 -9.2628608 0 446788 -9.2628608 -9.2628608 0.00042349534 0.00082027264 0.00053235943 -8.2146039e-05 -9.2628608 0 Loop time of 0.954082 on 1 procs for 378 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26249112519 -9.26286080145 -9.26286080145 Force two-norm initial, final = 0.0765579 3.58951e-06 Force max component initial, final = 0.0740137 2.1758e-06 Final line search alpha, max atom move = 1 2.1758e-06 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88201 | 0.88201 | 0.88201 | 0.0 | 92.45 Neigh | 0.0088813 | 0.0088813 | 0.0088813 | 0.0 | 0.93 Comm | 0.028319 | 0.028319 | 0.028319 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.03423 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 446788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446788 -9.2589146 -9.2589146 7.7905604 -2.6808092 2.2406738 23.811817 -9.2589146 0 446800 -9.2591346 -9.2591346 -1.4033675 -0.77508885 -2.1258696 -1.309144 -9.2591346 0 446900 -9.2591952 -9.2591952 -0.0071668431 -0.026501905 0.0045859307 0.00041544507 -9.2591952 0 447000 -9.2591953 -9.2591953 0.0096632557 0.017310545 0.0072624908 0.0044167316 -9.2591953 0 447100 -9.2591953 -9.2591953 0.0010446678 0.00018630712 0.00061981637 0.00232788 -9.2591953 0 447200 -9.2591953 -9.2591953 -0.00014506914 -0.00026142042 -0.00030782465 0.00013403764 -9.2591953 0 447273 -9.2591953 -9.2591953 5.9452116e-06 4.6871425e-06 5.9199197e-06 7.2285726e-06 -9.2591953 0 Loop time of 1.08083 on 1 procs for 485 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 = -9.25891464096 -9.25919534018 -9.25919534018 Force two-norm initial, final = 0.0652043 3.64611e-08 Force max component initial, final = 0.0631565 1.91725e-08 Final line search alpha, max atom move = 1 1.91725e-08 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 93.96 Neigh | 0.0051889 | 0.0051889 | 0.0051889 | 0.0 | 0.48 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 1.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.0449 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447273 -9.256118 -9.256118 6.1822274 -2.1924353 1.7184766 19.020641 -9.256118 0 447300 -9.2562826 -9.2562826 -1.4722119 0.20039818 -3.3586083 -1.2584257 -9.2562826 0 447400 -9.2562925 -9.2562925 0.027011141 -0.026280873 0.020152801 0.087161497 -9.2562925 0 447500 -9.2562927 -9.2562927 0.061731872 0.049895126 0.066064131 0.06923636 -9.2562927 0 447600 -9.2562927 -9.2562927 0.036003341 0.070829455 0.018773226 0.018407344 -9.2562927 0 447700 -9.2562928 -9.2562928 -0.0003193457 -7.1218009e-05 0.00066755016 -0.0015543692 -9.2562928 0 447800 -9.2562928 -9.2562928 -5.3147266e-05 -2.5433638e-05 -0.00014942986 1.54217e-05 -9.2562928 0 447862 -9.2562928 -9.2562928 -3.7428192e-05 -0.00016073249 -1.3506948e-05 6.1954868e-05 -9.2562928 0 Loop time of 1.92568 on 1 procs for 589 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25611795911 -9.25629278088 -9.25629278088 Force two-norm initial, final = 0.0520864 4.83476e-07 Force max component initial, final = 0.0504676 4.26603e-07 Final line search alpha, max atom move = 1 4.26603e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 93.77 Neigh | 0.0054369 | 0.0054369 | 0.0054369 | 0.0 | 0.28 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 1.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.08039 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 447862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447862 -9.2540108 -9.2540108 4.6140835 -1.6674415 1.2661936 14.243498 -9.2540108 0 447900 -9.2541029 -9.2541029 -0.29149339 -0.26673863 -0.6832542 0.075512674 -9.2541029 0 448000 -9.2541089 -9.2541089 -0.22308182 -0.53646428 0.016950647 -0.14973181 -9.2541089 0 448100 -9.2541095 -9.2541095 0.14173242 0.17329547 0.29206522 -0.04016342 -9.2541095 0 448200 -9.2541097 -9.2541097 -0.0054754207 0.037317696 -0.060234453 0.0064904949 -9.2541097 0 448300 -9.2541099 -9.2541099 -0.001064087 -0.0020236389 -0.0082404863 0.0070718643 -9.2541099 0 448400 -9.2541099 -9.2541099 -0.0039014771 -0.0029792014 -0.004480057 -0.0042451727 -9.2541099 0 448472 -9.2541099 -9.2541099 3.3596496e-05 1.0950758e-05 6.534969e-06 8.3303761e-05 -9.2541099 0 Loop time of 2.16426 on 1 procs for 610 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 = -9.25401076477 -9.25410986407 -9.25410986407 Force two-norm initial, final = 0.0390058 3.05569e-07 Force max component initial, final = 0.0378025 2.21089e-07 Final line search alpha, max atom move = 1 2.21089e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0263 | 2.0263 | 2.0263 | 0.0 | 93.63 Neigh | 0.0035691 | 0.0035691 | 0.0035691 | 0.0 | 0.16 Comm | 0.05562 | 0.05562 | 0.05562 | 0.0 | 2.57 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.04 Other | | 0.07778 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448472 -9.2526271 -9.2526271 2.4137567 -1.5734681 0.32451924 8.490219 -9.2526271 0 448500 -9.2526641 -9.2526641 0.019539744 -0.50296991 0.48416247 0.077426677 -9.2526641 0 448600 -9.2526666 -9.2526666 -0.011535605 -0.015074755 -0.01979325 0.00026119116 -9.2526666 0 448700 -9.2526666 -9.2526666 0.014656586 -0.01035683 0.018225714 0.036100875 -9.2526666 0 448800 -9.2526666 -9.2526666 0.00039778171 0.00031736303 0.00042990755 0.00044607454 -9.2526666 0 448900 -9.2526666 -9.2526666 0.00015327943 0.00012651901 0.00016939722 0.00016392205 -9.2526666 0 449000 -9.2526666 -9.2526666 -7.0519478e-05 -3.4235235e-05 -4.1640635e-05 -0.00013568256 -9.2526666 0 449022 -9.2526666 -9.2526666 -5.2841737e-05 5.9945575e-06 -3.9779281e-05 -0.00012474049 -9.2526666 0 Loop time of 1.64895 on 1 procs for 550 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25262706639 -9.25266658087 -9.25266658087 Force two-norm initial, final = 0.0234836 3.5817e-07 Force max component initial, final = 0.0225379 3.31127e-07 Final line search alpha, max atom move = 1 3.31127e-07 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.547 | 1.547 | 1.547 | 0.0 | 93.82 Neigh | 0.002795 | 0.002795 | 0.002795 | 0.0 | 0.17 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 1.06 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.08066 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449022 -9.2519354 -9.2519354 1.5094451 -0.54493913 0.39069596 4.6825786 -9.2519354 0 449100 -9.2519464 -9.2519464 -0.0073140978 -0.020575719 -0.0043744529 0.0030078788 -9.2519464 0 449200 -9.2519465 -9.2519465 -0.004959158 -0.0028158836 -0.0029129548 -0.0091486357 -9.2519465 0 449300 -9.2519465 -9.2519465 -0.0013684188 -0.00081934241 -1.7056228e-05 -0.0032688578 -9.2519465 0 449400 -9.2519465 -9.2519465 -0.001879298 -0.0022028004 -0.0013673135 -0.00206778 -9.2519465 0 449500 -9.2519465 -9.2519465 0.0003125076 -0.00026604481 0.0010155921 0.00018797551 -9.2519465 0 449587 -9.2519465 -9.2519465 -0.00016728352 -0.00083923081 0.00059043917 -0.00025305892 -9.2519465 0 Loop time of 2.02356 on 1 procs for 565 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 = -9.25193544245 -9.25194649137 -9.25194649137 Force two-norm initial, final = 0.0128179 2.90476e-06 Force max component initial, final = 0.0124317 2.22822e-06 Final line search alpha, max atom move = 1 2.22822e-06 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9149 | 1.9149 | 1.9149 | 0.0 | 94.63 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.08 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.08876 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449587 -9.2519356 -9.2519356 0.019287112 0.017657703 -0.0085391264 0.048742759 -9.2519356 0 449600 -9.2519356 -9.2519356 -0.007848934 -0.002814799 -0.010424986 -0.010307018 -9.2519356 0 449700 -9.2519356 -9.2519356 3.0200788e-05 2.8321377e-05 4.9934351e-05 1.2346635e-05 -9.2519356 0 449722 -9.2519356 -9.2519356 -3.5691436e-05 -3.5463657e-05 -6.9722108e-05 -1.8885445e-06 -9.2519356 0 Loop time of 0.460664 on 1 procs for 135 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 = -9.25193557691 -9.25193557825 -9.25193557825 Force two-norm initial, final = 0.00014243 2.81474e-07 Force max component initial, final = 0.000129415 1.85117e-07 Final line search alpha, max atom move = 1 1.85117e-07 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44663 | 0.44663 | 0.44663 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.74 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Other | | 0.01043 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449722 -9.2526233 -9.2526233 -1.4316783 0.56338799 -0.39668599 -4.461737 -9.2526233 0 449800 -9.2526336 -9.2526336 0.0073247973 0.013721882 0.0098655163 -0.0016130066 -9.2526336 0 449900 -9.2526336 -9.2526336 0.0032947088 0.00035258449 0.0010500832 0.0084814587 -9.2526336 0 450000 -9.2526336 -9.2526336 -0.00043278892 -0.00046189287 -0.00045375698 -0.00038271692 -9.2526336 0 450100 -9.2526336 -9.2526336 5.1132281e-07 2.237062e-06 5.343909e-07 -1.2374845e-06 -9.2526336 0 450200 -9.2526336 -9.2526336 6.4014939e-07 -9.1241351e-07 -2.5045013e-06 5.3373629e-06 -9.2526336 0 450231 -9.2526336 -9.2526336 -1.4345231e-06 -1.6715151e-06 2.8325499e-06 -5.4646042e-06 -9.2526336 0 Loop time of 1.21035 on 1 procs for 509 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25262325637 -9.25263363218 -9.25263363218 Force two-norm initial, final = 0.0122319 1.69655e-08 Force max component initial, final = 0.0118462 1.45089e-08 Final line search alpha, max atom move = 1 1.45089e-08 Iterations, force evaluations = 509 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 93.90 Neigh | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 1.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.05756 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450231 -9.2540037 -9.2540037 -2.8445371 1.0787876 -0.77598532 -8.8364135 -9.2540037 0 450300 -9.2540445 -9.2540445 0.022585195 -0.084520448 0.11599998 0.036276052 -9.2540445 0 450400 -9.2540449 -9.2540449 0.010433894 -0.0010464384 -0.016027369 0.048375491 -9.2540449 0 450500 -9.2540451 -9.2540451 0.0051856862 0.026840421 -0.013470637 0.0021872745 -9.2540451 0 450600 -9.2540452 -9.2540452 -0.0010706418 0.011732482 -0.050833372 0.035888964 -9.2540452 0 450700 -9.2540452 -9.2540452 -0.0059558035 0.0063721736 -0.0096494833 -0.014590101 -9.2540452 0 450800 -9.2540452 -9.2540452 -0.0042928373 -0.0040092033 0.0011806133 -0.010049922 -9.2540452 0 450900 -9.2540452 -9.2540452 -0.00076610484 -0.0027461976 0.00071289118 -0.00026500806 -9.2540452 0 451000 -9.2540452 -9.2540452 -0.00022816697 0.0004854274 0.000196205 -0.0013661333 -9.2540452 0 451100 -9.2540452 -9.2540452 -4.1526927e-07 -3.2814756e-06 -2.2852029e-06 4.3208707e-06 -9.2540452 0 451200 -9.2540452 -9.2540452 1.5754998e-09 2.8047613e-09 2.7298428e-09 -8.0810468e-10 -9.2540452 0 451289 -9.2540452 -9.2540452 -6.0836378e-12 2.4870047e-11 4.1198542e-11 -8.4319502e-11 -9.2540452 0 Loop time of 3.4643 on 1 procs for 1058 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 = -9.25400367736 -9.25404518707 -9.25404518707 Force two-norm initial, final = 0.0242116 3.10704e-13 Force max component initial, final = 0.0234596 2.23859e-13 Final line search alpha, max atom move = 1 2.23859e-13 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2634 | 3.2634 | 3.2634 | 0.0 | 94.20 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.07 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 1.32 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.04 Other | | 0.1514 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 451289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451289 -9.2560842 -9.2560842 -4.2152634 1.553625 -1.1502716 -13.049143 -9.2560842 0 451300 -9.2561585 -9.2561585 -0.16812856 -0.61524612 0.61354172 -0.50268129 -9.2561585 0 451400 -9.2561746 -9.2561746 0.23742399 0.19957969 0.46824492 0.044447354 -9.2561746 0 451500 -9.2561757 -9.2561757 -0.15612364 -0.25633065 -0.10328111 -0.10875916 -9.2561757 0 451600 -9.2561762 -9.2561762 -0.04946504 0.080999671 -0.050283035 -0.17911176 -9.2561762 0 451700 -9.2561766 -9.2561766 -0.012812118 -0.010222291 -0.012281252 -0.015932811 -9.2561766 0 451800 -9.2561766 -9.2561766 -0.00026734297 -0.00084099197 -0.00014454675 0.00018350982 -9.2561766 0 451900 -9.2561766 -9.2561766 0.0014027635 0.00028990881 0.0020627615 0.0018556203 -9.2561766 0 451970 -9.2561766 -9.2561766 -0.000275204 -0.00028310256 -0.0002063597 -0.00033614974 -9.2561766 0 Loop time of 2.86213 on 1 procs for 681 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25608416885 -9.25617656394 -9.25617656394 Force two-norm initial, final = 0.0357436 1.33128e-06 Force max component initial, final = 0.0346392 8.92321e-07 Final line search alpha, max atom move = 1 8.92321e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6953 | 2.6953 | 2.6953 | 0.0 | 94.17 Neigh | 0.027899 | 0.027899 | 0.027899 | 0.0 | 0.97 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.75 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.1164 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 451970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451970 -9.2588749 -9.2588749 -5.5345069 2.7458696 -2.2959552 -17.053435 -9.2588749 0 452000 -9.2590151 -9.2590151 -0.86047791 0.50134074 -1.4905913 -1.5921831 -9.2590151 0 452100 -9.2590333 -9.2590333 -0.074023563 -0.69801288 -0.10870224 0.58464443 -9.2590333 0 452200 -9.2590398 -9.2590398 0.51219789 0.5563096 0.82527282 0.15501125 -9.2590398 0 452300 -9.2590409 -9.2590409 -0.052928906 -0.04314859 -0.19270847 0.077070341 -9.2590409 0 452400 -9.2590413 -9.2590413 0.014052081 0.021749331 0.0048720668 0.015534846 -9.2590413 0 452500 -9.2590413 -9.2590413 0.0026543003 0.0093199612 0.0050250267 -0.0063820871 -9.2590413 0 452600 -9.2590413 -9.2590413 0.0017174304 -0.0031217159 0.0049396988 0.0033343082 -9.2590413 0 452700 -9.2590413 -9.2590413 0.0028842325 0.0035106491 0.0025744138 0.0025676347 -9.2590413 0 452800 -9.2590413 -9.2590413 5.5274122e-05 6.0500653e-05 2.0597906e-05 8.4723807e-05 -9.2590413 0 452900 -9.2590413 -9.2590413 -6.0459164e-07 2.4559428e-06 -2.8949213e-05 2.4679495e-05 -9.2590413 0 453000 -9.2590413 -9.2590413 -1.3206346e-07 -1.1563569e-07 -1.9252299e-07 -8.8031692e-08 -9.2590413 0 453027 -9.2590413 -9.2590413 -2.9815683e-10 2.3743341e-10 -8.1562745e-10 -3.1627644e-10 -9.2590413 0 Loop time of 3.18693 on 1 procs for 1057 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 = -9.2588749315 -9.25904130476 -9.25904130476 Force two-norm initial, final = 0.0471942 1.14224e-10 Force max component initial, final = 0.0452594 2.54535e-11 Final line search alpha, max atom move = 0.5 1.27268e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0268 | 3.0268 | 3.0268 | 0.0 | 94.97 Neigh | 0.0056043 | 0.0056043 | 0.0056043 | 0.0 | 0.18 Comm | 0.045869 | 0.045869 | 0.045869 | 0.0 | 1.44 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.04 Other | | 0.1072 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453027 -9.2624079 -9.2624079 -6.1787047 3.1043737 -1.7236826 -19.916805 -9.2624079 0 453100 -9.26264 -9.26264 0.18632647 -0.082298865 0.72424529 -0.082967023 -9.26264 0 453200 -9.2626413 -9.2626413 0.011272545 0.042384741 0.055941493 -0.064508599 -9.2626413 0 453300 -9.2626414 -9.2626414 0.002577422 0.003632348 0.0035615857 0.00053833228 -9.2626414 0 453400 -9.2626414 -9.2626414 -0.00024963279 -9.8943195e-05 0.00031426064 -0.00096421582 -9.2626414 0 453444 -9.2626414 -9.2626414 -8.8068602e-06 -2.9162923e-05 -7.1602183e-05 7.4344525e-05 -9.2626414 0 Loop time of 1.1688 on 1 procs for 417 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26240788639 -9.26264136228 -9.26264136228 Force two-norm initial, final = 0.0548795 2.95356e-07 Force max component initial, final = 0.0528434 1.97257e-07 Final line search alpha, max atom move = 1 1.97257e-07 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 91.07 Neigh | 0.035301 | 0.035301 | 0.035301 | 0.0 | 3.02 Comm | 0.012788 | 0.012788 | 0.012788 | 0.0 | 1.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.05557 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 453444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453444 -9.2665955 -9.2665955 -7.8761992 2.7603586 -2.4843987 -23.904558 -9.2665955 0 453500 -9.266903 -9.266903 0.51343423 0.50921881 -0.32495356 1.3560375 -9.266903 0 453600 -9.2669166 -9.2669166 -0.25318784 0.69139572 -0.66700179 -0.78395746 -9.2669166 0 453700 -9.2669205 -9.2669205 -0.024302536 -0.21651136 0.12989305 0.013710699 -9.2669205 0 453800 -9.2669239 -9.2669239 0.097187032 -0.015298616 -0.24176024 0.54861995 -9.2669239 0 453900 -9.2669256 -9.2669256 0.00087906364 -0.00042164396 0.00095959418 0.0020992407 -9.2669256 0 454000 -9.2669256 -9.2669256 3.3839663e-06 1.2908349e-06 1.9828643e-06 6.8781996e-06 -9.2669256 0 454085 -9.2669256 -9.2669256 1.2732566e-07 8.1089364e-07 -4.0551036e-08 -3.8836561e-07 -9.2669256 0 Loop time of 2.3311 on 1 procs for 641 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26659546521 -9.26692556221 -9.26692556221 Force two-norm initial, final = 0.0655461 2.45111e-09 Force max component initial, final = 0.0634046 2.14985e-09 Final line search alpha, max atom move = 1 2.14985e-09 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2243 | 2.2243 | 2.2243 | 0.0 | 95.42 Neigh | 0.028383 | 0.028383 | 0.028383 | 0.0 | 1.22 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 0.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.05813 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 454085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454085 -9.2713571 -9.2713571 -9.3159295 1.7015938 -2.5857069 -27.063675 -9.2713571 0 454100 -9.2717087 -9.2717087 5.2380027 -0.7321634 4.9730939 11.473078 -9.2717087 0 454200 -9.2717696 -9.2717696 -0.21507812 0.038039602 -0.6605743 -0.022699672 -9.2717696 0 454300 -9.2717732 -9.2717732 0.060489066 0.09489088 0.24625406 -0.15967774 -9.2717732 0 454400 -9.2717755 -9.2717755 -0.044794473 0.1235298 -0.1354665 -0.12244672 -9.2717755 0 454500 -9.2717778 -9.2717778 0.092572708 0.00518297 0.13375326 0.13878189 -9.2717778 0 454600 -9.2717779 -9.2717779 0.021080475 0.030686979 -0.032076505 0.064630952 -9.2717779 0 454700 -9.2717779 -9.2717779 -0.0029433977 -0.0071252885 -0.01206761 0.010362705 -9.2717779 0 454800 -9.2717779 -9.2717779 0.004114587 0.0063208071 0.0061997383 -0.0001767845 -9.2717779 0 454900 -9.2717779 -9.2717779 -0.0016506002 -0.0035177992 -0.0038851857 0.0024511844 -9.2717779 0 454997 -9.2717779 -9.2717779 -3.7835001e-05 -3.227389e-06 -2.7134095e-05 -8.314352e-05 -9.2717779 0 Loop time of 3.45981 on 1 procs for 912 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 = -9.27135709807 -9.27177793665 -9.27177793665 Force two-norm initial, final = 0.0737495 2.57543e-07 Force max component initial, final = 0.0717572 2.20452e-07 Final line search alpha, max atom move = 1 2.20452e-07 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3103 | 3.3103 | 3.3103 | 0.0 | 95.68 Neigh | 0.010799 | 0.010799 | 0.010799 | 0.0 | 0.31 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 0.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.03 Other | | 0.1097 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 454997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454997 -9.2764548 -9.2764548 -9.3568426 1.8617905 -2.786353 -27.145965 -9.2764548 0 455000 -9.2764866 -9.2764866 3.7215572 -7.949408 0.2332254 18.880854 -9.2764866 0 455100 -9.2768945 -9.2768945 0.3018035 0.44111404 0.46028769 0.004008762 -9.2768945 0 455200 -9.2768948 -9.2768948 0.022975789 0.035242777 0.033529433 0.00015515808 -9.2768948 0 455300 -9.2768949 -9.2768949 0.02186152 0.042040387 0.052399117 -0.028854944 -9.2768949 0 455400 -9.2768949 -9.2768949 0.0026748048 0.0033620255 0.0030033031 0.0016590858 -9.2768949 0 455500 -9.2768949 -9.2768949 4.4849314e-05 -0.00010798057 -8.642762e-05 0.00032895614 -9.2768949 0 455592 -9.2768949 -9.2768949 -5.1306191e-06 -3.9559087e-06 -3.2953863e-06 -8.1405625e-06 -9.2768949 0 Loop time of 1.60158 on 1 procs for 595 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27645477991 -9.27689487639 -9.27689487639 Force two-norm initial, final = 0.0741299 2.74982e-08 Force max component initial, final = 0.0719439 2.15756e-08 Final line search alpha, max atom move = 1 2.15756e-08 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 94.33 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.38 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 1.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.05029 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 455592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455592 -9.2813909 -9.2813909 -8.5816606 2.4675889 -2.7642573 -25.448313 -9.2813909 0 455600 -9.2816545 -9.2816545 1.0158051 1.0786808 1.0938623 0.87487233 -9.2816545 0 455700 -9.2817816 -9.2817816 0.06317561 0.11689554 0.040393955 0.032237333 -9.2817816 0 455800 -9.2817824 -9.2817824 -0.043899213 -0.062706077 0.13691046 -0.20590203 -9.2817824 0 455900 -9.2817825 -9.2817825 -0.0012251856 -0.00084683618 -0.0019517383 -0.00087698228 -9.2817825 0 455909 -9.2817825 -9.2817825 1.5296739e-05 0.00031152689 -5.7390233e-05 -0.00020824644 -9.2817825 0 Loop time of 1.21398 on 1 procs for 317 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 = -9.281390925 -9.28178247197 -9.28178247197 Force two-norm initial, final = 0.0696981 1.49773e-06 Force max component initial, final = 0.0674164 8.24855e-07 Final line search alpha, max atom move = 1 8.24855e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 92.67 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.83 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 2.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.03 Other | | 0.05282 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 455909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455909 -9.2854595 -9.2854595 -6.9449091 2.2662492 -2.6021545 -20.498822 -9.2854595 0 456000 -9.2857111 -9.2857111 -0.028498121 -0.060916433 0.48986562 -0.51444355 -9.2857111 0 456100 -9.2857155 -9.2857155 -0.31843345 -0.20279512 -0.42940749 -0.32309773 -9.2857155 0 456200 -9.2857159 -9.2857159 -0.05614693 -0.025908863 -0.20070517 0.058173246 -9.2857159 0 456300 -9.285716 -9.285716 0.010395927 0.034467675 0.0012014774 -0.0044813717 -9.285716 0 456400 -9.285716 -9.285716 0.0095879367 -0.012676477 0.021313544 0.020126744 -9.285716 0 456500 -9.285716 -9.285716 -0.0025628684 0.0017891934 -0.0079674371 -0.0015103616 -9.285716 0 456600 -9.285716 -9.285716 -0.00073683121 -0.0020711395 0.0006089194 -0.00074827355 -9.285716 0 456700 -9.285716 -9.285716 -2.95209e-05 -3.3066625e-05 -2.1154295e-05 -3.4341781e-05 -9.285716 0 456752 -9.285716 -9.285716 -5.222637e-06 -8.9475996e-06 -1.0621011e-05 3.9006995e-06 -9.285716 0 Loop time of 3.43083 on 1 procs for 843 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.285459483 -9.28571601492 -9.28571601492 Force two-norm initial, final = 0.0563373 6.03629e-08 Force max component initial, final = 0.0542842 2.81193e-08 Final line search alpha, max atom move = 1 2.81193e-08 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2902 | 3.2902 | 3.2902 | 0.0 | 95.90 Neigh | 0.0092292 | 0.0092292 | 0.0092292 | 0.0 | 0.27 Comm | 0.040969 | 0.040969 | 0.040969 | 0.0 | 1.19 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.03 Other | | 0.089 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456752 -9.2878626 -9.2878626 -3.6340871 1.7587309 -1.7984303 -10.862562 -9.2878626 0 456800 -9.2879341 -9.2879341 -0.10665068 -0.63776908 -0.036073588 0.35389062 -9.2879341 0 456900 -9.2879372 -9.2879372 0.19844235 0.23180651 0.19952293 0.16399761 -9.2879372 0 457000 -9.2879374 -9.2879374 -0.016065149 -0.024695027 0.035648765 -0.059149185 -9.2879374 0 457100 -9.2879375 -9.2879375 -0.017200802 -0.026722043 -0.072253771 0.047373408 -9.2879375 0 457200 -9.2879375 -9.2879375 0.0010506498 0.00046623152 0.00041524838 0.0022704696 -9.2879375 0 457300 -9.2879375 -9.2879375 0.00037305315 0.00096583849 0.0011076637 -0.0009543427 -9.2879375 0 457373 -9.2879375 -9.2879375 3.7217231e-05 -0.00013683276 -0.0001485074 0.00039699186 -9.2879375 0 Loop time of 2.51176 on 1 procs for 621 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28786262508 -9.28793749964 -9.28793749964 Force two-norm initial, final = 0.0302792 1.18235e-06 Force max component initial, final = 0.0287569 1.05101e-06 Final line search alpha, max atom move = 1 1.05101e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4194 | 2.4194 | 2.4194 | 0.0 | 96.32 Neigh | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 0.13 Comm | 0.033731 | 0.033731 | 0.033731 | 0.0 | 1.34 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.05443 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 457373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457373 -9.2877956 -9.2877956 0.3415012 0.69989875 -0.61668109 0.94128593 -9.2877956 0 457400 -9.2877961 -9.2877961 -0.021267373 0.064484391 -0.16272071 0.034434204 -9.2877961 0 457500 -9.2877961 -9.2877961 9.5073518e-05 0.00056843924 -0.00085140272 0.00056818404 -9.2877961 0 457600 -9.2877961 -9.2877961 0.0014562645 -0.0011340956 0.001484071 0.0040188182 -9.2877961 0 457700 -9.2877961 -9.2877961 0.00017305405 0.00020251334 0.00010404157 0.00021260722 -9.2877961 0 457728 -9.2877961 -9.2877961 -1.5640695e-07 -9.4468851e-08 -3.2448498e-07 -5.026702e-08 -9.2877961 0 Loop time of 1.28154 on 1 procs for 355 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28779558346 -9.28779613299 -9.28779613299 Force two-norm initial, final = 0.00355555 8.18962e-08 Force max component initial, final = 0.00249154 2.02085e-08 Final line search alpha, max atom move = 0.5 1.01042e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 1.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.03 Other | | 0.05765 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457728 -9.2851495 -9.2851495 4.9767671 -0.18048565 0.63941981 14.471367 -9.2851495 0 457800 -9.285263 -9.285263 -0.0099758873 0.66299616 -0.20832022 -0.4846036 -9.285263 0 457900 -9.2852634 -9.2852634 0.010791388 0.00025403311 -0.033945267 0.066065398 -9.2852634 0 458000 -9.2852634 -9.2852634 -0.018787247 -0.011774289 -0.024875431 -0.01971202 -9.2852634 0 458100 -9.2852634 -9.2852634 -0.0010140381 0.0013628238 -0.0021724518 -0.0022324863 -9.2852634 0 458171 -9.2852634 -9.2852634 -0.0003486998 -0.00049781534 -0.00017648796 -0.00037179611 -9.2852634 0 Loop time of 1.90096 on 1 procs for 443 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28514952795 -9.28526339437 -9.28526339437 Force two-norm initial, final = 0.0392949 1.84611e-06 Force max component initial, final = 0.0383055 1.31804e-06 Final line search alpha, max atom move = 1 1.31804e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 91.01 Neigh | 0.005126 | 0.005126 | 0.005126 | 0.0 | 0.27 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 1.14 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.03 Other | | 0.1434 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 458171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458171 -9.2806307 -9.2806307 8.7168827 -1.1385866 1.6834991 25.605736 -9.2806307 0 458200 -9.2809313 -9.2809313 -0.48080534 -2.0612133 -0.54267699 1.1614743 -9.2809313 0 458300 -9.2809641 -9.2809641 -0.19376013 -0.44964448 -0.4318922 0.30025627 -9.2809641 0 458400 -9.2809647 -9.2809647 -0.0092715879 0.13341336 0.022760287 -0.18398841 -9.2809647 0 458500 -9.2809649 -9.2809649 0.045182269 -0.022948716 0.040175058 0.11832046 -9.2809649 0 458600 -9.280965 -9.280965 0.0060997635 -0.0037563067 0.01507521 0.006980387 -9.280965 0 458700 -9.2809651 -9.2809651 -0.014726274 -0.011055752 -0.0016742635 -0.031448805 -9.2809651 0 458758 -9.2809651 -9.2809651 -1.8904731e-05 -0.00026745342 0.00043484804 -0.00022410881 -9.2809651 0 Loop time of 1.40592 on 1 procs for 587 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28063072638 -9.28096505736 -9.28096505736 Force two-norm initial, final = 0.0696568 2.11615e-06 Force max component initial, final = 0.0677912 1.15157e-06 Final line search alpha, max atom move = 1 1.15157e-06 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 93.55 Neigh | 0.0053089 | 0.0053089 | 0.0053089 | 0.0 | 0.38 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 2.31 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.05204 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 458758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458758 -9.2751948 -9.2751948 11.221842 -1.8720877 3.0904069 32.447206 -9.2751948 0 458800 -9.2756784 -9.2756784 -0.80955101 -0.20597009 -1.3555063 -0.86717663 -9.2756784 0 458900 -9.2757089 -9.2757089 0.057678995 -0.011129239 0.14610292 0.0380633 -9.2757089 0 459000 -9.2757095 -9.2757095 -0.03413626 0.074656591 -0.17266541 -0.0043999604 -9.2757095 0 459100 -9.2757097 -9.2757097 -0.01064419 -0.076551349 -0.009359667 0.053978447 -9.2757097 0 459200 -9.2757097 -9.2757097 0.011559232 3.1547525e-05 0.024606694 0.010039453 -9.2757097 0 459300 -9.2757097 -9.2757097 0.00056379153 -7.3276149e-05 -2.2125556e-05 0.0017867763 -9.2757097 0 459400 -9.2757097 -9.2757097 2.6313075e-05 5.4653076e-05 -2.1882264e-06 2.6474377e-05 -9.2757097 0 459464 -9.2757097 -9.2757097 -2.2199076e-07 -2.4047243e-07 -2.0459525e-07 -2.2090459e-07 -9.2757097 0 Loop time of 1.80051 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 = -9.27519475012 -9.27570973374 -9.27570973374 Force two-norm initial, final = 0.0885081 2.27488e-08 Force max component initial, final = 0.0859315 4.51093e-09 Final line search alpha, max atom move = 0.5 2.25547e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6719 | 1.6719 | 1.6719 | 0.0 | 92.86 Neigh | 0.027783 | 0.027783 | 0.027783 | 0.0 | 1.54 Comm | 0.036411 | 0.036411 | 0.036411 | 0.0 | 2.02 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.06348 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 459464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459464 -9.2696548 -9.2696548 11.86945 -1.6510932 2.5363194 34.723123 -9.2696548 0 459500 -9.2701962 -9.2701962 0.63577593 1.8482343 0.13843645 -0.079342932 -9.2701962 0 459600 -9.2702262 -9.2702262 -0.22525548 0.2731687 -0.42495031 -0.52398484 -9.2702262 0 459700 -9.2702274 -9.2702274 -0.1483944 -0.24241769 0.17394847 -0.37671397 -9.2702274 0 459800 -9.2702282 -9.2702282 0.06378888 0.16719887 0.0062934258 0.017874342 -9.2702282 0 459900 -9.2702287 -9.2702287 0.0043849635 0.0056551786 0.0021393143 0.0053603975 -9.2702287 0 460000 -9.2702287 -9.2702287 -6.7956752e-05 -3.3724182e-05 -0.00017201886 1.8727858e-06 -9.2702287 0 460067 -9.2702287 -9.2702287 -3.6734756e-05 0.00037578705 -0.00020699306 -0.00027899826 -9.2702287 0 Loop time of 1.41282 on 1 procs for 603 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26965479017 -9.27022874301 -9.27022874301 Force two-norm initial, final = 0.094487 1.36824e-06 Force max component initial, final = 0.0919972 9.96187e-07 Final line search alpha, max atom move = 1 9.96187e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 94.46 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 0.78 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.04971 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 460067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460067 -9.2674536 -9.2674536 5.989543 1.2827587 -0.19289449 16.878765 -9.2674536 0 460100 -9.2675776 -9.2675776 0.074928557 -2.09276 1.1951592 1.1223865 -9.2675776 0 460200 -9.2675886 -9.2675886 0.0072797955 -0.0030179932 -0.028148851 0.053006231 -9.2675886 0 460300 -9.2675887 -9.2675887 -0.03984268 -0.092089028 -0.043363901 0.01592489 -9.2675887 0 460400 -9.2675888 -9.2675888 -0.0089196789 -0.010616244 -0.0062159994 -0.0099267932 -9.2675888 0 460500 -9.2675888 -9.2675888 0.00019856457 -0.00099393167 0.00090803195 0.00068159342 -9.2675888 0 460589 -9.2675888 -9.2675888 5.8455421e-05 6.2801677e-05 5.8997464e-05 5.3567123e-05 -9.2675888 0 Loop time of 2.32962 on 1 procs for 522 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26745356429 -9.26758876495 -9.26758876495 Force two-norm initial, final = 0.0458079 3.03532e-07 Force max component initial, final = 0.0447398 1.66506e-07 Final line search alpha, max atom move = 1 1.66506e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2213 | 2.2213 | 2.2213 | 0.0 | 95.35 Neigh | 0.0050607 | 0.0050607 | 0.0050607 | 0.0 | 0.22 Comm | 0.01658 | 0.01658 | 0.01658 | 0.0 | 0.71 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.03 Other | | 0.08578 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460589 -9.2617789 -9.2617789 11.001443 -2.214745 1.5490165 33.670058 -9.2617789 0 460600 -9.2622277 -9.2622277 -0.91709807 -1.0250956 -1.3104713 -0.41572727 -9.2622277 0 460700 -9.2623334 -9.2623334 -0.14710981 -0.24360445 -0.085149919 -0.11257505 -9.2623334 0 460800 -9.2623351 -9.2623351 -0.16189037 -0.35603208 -0.10328391 -0.026355129 -9.2623351 0 460900 -9.2623352 -9.2623352 0.0026042609 0.088821881 -0.090621283 0.0096121848 -9.2623352 0 461000 -9.2623352 -9.2623352 5.5908994e-05 0.00046170227 -0.00046077813 0.00016680284 -9.2623352 0 461100 -9.2623352 -9.2623352 0.0007219294 0.00078697318 0.00064125449 0.00073756055 -9.2623352 0 461166 -9.2623352 -9.2623352 -6.7488629e-05 7.0454513e-05 -0.0004082427 0.0001353223 -9.2623352 0 Loop time of 2.31238 on 1 procs for 577 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 = -9.26177890835 -9.26233520473 -9.26233520473 Force two-norm initial, final = 0.091636 1.26682e-06 Force max component initial, final = 0.0892693 1.08281e-06 Final line search alpha, max atom move = 1 1.08281e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1669 | 2.1669 | 2.1669 | 0.0 | 93.71 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 0.62 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 1.47 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.09613 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461166 -9.2572581 -9.2572581 9.7156177 -3.112419 1.5230466 30.736225 -9.2572581 0 461200 -9.257679 -9.257679 -0.9352064 -0.84077543 -1.2724859 -0.69235781 -9.257679 0 461300 -9.2577 -9.2577 0.18044793 0.31967197 0.023996716 0.19767511 -9.2577 0 461400 -9.257701 -9.257701 0.10848525 0.13234762 0.083169342 0.10993879 -9.257701 0 461500 -9.2577025 -9.2577025 0.11510141 0.25773342 -0.073118312 0.16068913 -9.2577025 0 461600 -9.2577041 -9.2577041 0.10642553 0.14483369 0.067241975 0.10720092 -9.2577041 0 461700 -9.2577042 -9.2577042 -0.0086827926 -0.052166607 0.010510366 0.015607863 -9.2577042 0 461800 -9.2577042 -9.2577042 -0.011443976 -0.0057658751 -0.0015318086 -0.027034245 -9.2577042 0 461900 -9.2577042 -9.2577042 0.00095904513 -0.0015185163 0.003065992 0.0013296597 -9.2577042 0 462000 -9.2577042 -9.2577042 0.0010486747 0.0015937254 0.00094091228 0.0006113865 -9.2577042 0 462100 -9.2577042 -9.2577042 7.2715008e-05 -5.964297e-05 0.00026194259 1.5845404e-05 -9.2577042 0 462200 -9.2577042 -9.2577042 2.8934317e-06 1.7359946e-05 -9.304266e-06 6.2461509e-07 -9.2577042 0 462224 -9.2577042 -9.2577042 -2.5548984e-09 -1.5562984e-08 -6.4464889e-09 1.4344778e-08 -9.2577042 0 Loop time of 4.37871 on 1 procs for 1058 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 = -9.25725806915 -9.25770419132 -9.25770419132 Force two-norm initial, final = 0.0838219 1.7444e-09 Force max component initial, final = 0.0815288 3.85042e-10 Final line search alpha, max atom move = 0.5 1.92521e-10 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0724 | 4.0724 | 4.0724 | 0.0 | 93.00 Neigh | 0.0039682 | 0.0039682 | 0.0039682 | 0.0 | 0.09 Comm | 0.074555 | 0.074555 | 0.074555 | 0.0 | 1.70 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.017618 | 0.017618 | 0.017618 | 0.0 | 0.40 Other | | 0.2099 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 462224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462224 -9.2534909 -9.2534909 8.4677233 -2.3738563 1.4601555 26.316871 -9.2534909 0 462300 -9.2538126 -9.2538126 0.17177771 0.95535045 0.039800049 -0.47981736 -9.2538126 0 462400 -9.2538158 -9.2538158 -0.031286799 -0.1045413 -0.011227331 0.021908234 -9.2538158 0 462500 -9.2538159 -9.2538159 0.0067993367 0.061352856 -0.021595847 -0.019358999 -9.2538159 0 462600 -9.2538159 -9.2538159 -0.0021925858 -0.0058627299 0.0089699029 -0.0096849305 -9.2538159 0 462700 -9.2538159 -9.2538159 -0.0024008542 -0.0028536355 9.7261541e-05 -0.0044461887 -9.2538159 0 462800 -9.2538159 -9.2538159 -0.00099757308 -0.00014995812 0.0028340313 -0.0056767924 -9.2538159 0 462900 -9.2538159 -9.2538159 -0.0018075463 0.0007039132 -0.00021974149 -0.0059068107 -9.2538159 0 463000 -9.2538159 -9.2538159 0.00062367369 0.0011981478 0.000338692 0.00033418128 -9.2538159 0 463100 -9.2538159 -9.2538159 4.2970175e-05 3.3487662e-05 4.9081498e-05 4.6341364e-05 -9.2538159 0 463200 -9.2538159 -9.2538159 1.0353044e-05 -8.2679226e-06 4.9130291e-06 3.4414026e-05 -9.2538159 0 463281 -9.2538159 -9.2538159 2.0605075e-09 1.4481231e-09 3.0508676e-10 4.4283127e-09 -9.2538159 0 Loop time of 3.7605 on 1 procs for 1057 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25349085973 -9.25381593192 -9.25381593192 Force two-norm initial, final = 0.0717192 4.15378e-10 Force max component initial, final = 0.0698363 1.0554e-10 Final line search alpha, max atom move = 0.5 5.27702e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5941 | 3.5941 | 3.5941 | 0.0 | 95.57 Neigh | 0.0047464 | 0.0047464 | 0.0047464 | 0.0 | 0.13 Comm | 0.032118 | 0.032118 | 0.032118 | 0.0 | 0.85 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.04 Other | | 0.1278 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 463281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463281 -9.2504275 -9.2504275 6.8779628 -2.0703529 1.1883129 21.515929 -9.2504275 0 463300 -9.25062 -9.25062 2.0752149 3.3799342 2.089509 0.7562016 -9.25062 0 463400 -9.2506447 -9.2506447 0.15513411 0.13120257 0.72753608 -0.39333631 -9.2506447 0 463500 -9.2506463 -9.2506463 0.022447568 -0.14463573 -0.0286648 0.24064324 -9.2506463 0 463600 -9.2506465 -9.2506465 -0.073446571 -0.010676492 -0.0044727457 -0.20519048 -9.2506465 0 463700 -9.2506466 -9.2506466 -0.008113886 -0.022503469 -0.023507107 0.021668918 -9.2506466 0 463800 -9.2506466 -9.2506466 -0.0092227021 -0.021541375 -0.016369437 0.010242706 -9.2506466 0 463900 -9.2506466 -9.2506466 -0.0054780995 1.9015681e-05 0.0018549564 -0.018308271 -9.2506466 0 464000 -9.2506466 -9.2506466 0.00011092415 -0.0002092698 0.00028989141 0.00025215084 -9.2506466 0 464100 -9.2506466 -9.2506466 7.4349155e-06 -0.00015827625 -4.0506139e-06 0.00018463161 -9.2506466 0 464200 -9.2506466 -9.2506466 -6.2040963e-06 1.4669129e-05 3.4920411e-05 -6.8201829e-05 -9.2506466 0 464300 -9.2506466 -9.2506466 6.1610629e-06 7.633676e-06 -2.7940825e-05 3.8790337e-05 -9.2506466 0 464343 -9.2506466 -9.2506466 4.7904736e-09 4.7212543e-06 3.3360873e-06 -8.0429702e-06 -9.2506466 0 Loop time of 4.0983 on 1 procs for 1062 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 = -9.25042745632 -9.25064662128 -9.25064662128 Force two-norm initial, final = 0.0586638 4.31768e-08 Force max component initial, final = 0.0571171 2.13511e-08 Final line search alpha, max atom move = 0.5 1.06755e-08 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8087 | 3.8087 | 3.8087 | 0.0 | 92.93 Neigh | 0.0071988 | 0.0071988 | 0.0071988 | 0.0 | 0.18 Comm | 0.048077 | 0.048077 | 0.048077 | 0.0 | 1.17 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.04 Other | | 0.2325 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 464343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464343 -9.2480765 -9.2480765 4.0282819 -2.2113169 -0.43955937 14.735722 -9.2480765 0 464400 -9.248197 -9.248197 0.17442528 0.20669943 0.29610565 0.020470754 -9.248197 0 464500 -9.2481991 -9.2481991 0.0017122139 -0.072933968 -0.044376469 0.12244708 -9.2481991 0 464600 -9.2481995 -9.2481995 -0.10776494 -0.08918779 -0.087284166 -0.14682287 -9.2481995 0 464700 -9.2482 -9.2482 -0.00051454084 0.040129424 0.044155924 -0.08582897 -9.2482 0 464800 -9.2482001 -9.2482001 0.011783394 0.020333751 -0.012633918 0.027650349 -9.2482001 0 464900 -9.2482001 -9.2482001 0.023014925 0.011278097 0.063544742 -0.005778064 -9.2482001 0 465000 -9.2482001 -9.2482001 0.0055483241 0.0090707618 -0.0051675081 0.012741719 -9.2482001 0 465100 -9.2482001 -9.2482001 -0.00066956786 -0.00049793072 -0.00060163805 -0.00090913481 -9.2482001 0 465200 -9.2482001 -9.2482001 2.8009466e-07 -7.2202551e-07 -1.8311778e-06 3.3934873e-06 -9.2482001 0 465300 -9.2482001 -9.2482001 2.2793665e-08 2.2181621e-08 2.3466805e-08 2.2732568e-08 -9.2482001 0 465399 -9.2482001 -9.2482001 3.8015918e-11 1.828235e-10 -2.2948649e-10 1.6071074e-10 -9.2482001 0 Loop time of 3.83598 on 1 procs for 1056 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24807654044 -9.24820011499 -9.24820011499 Force two-norm initial, final = 0.0405429 5.31781e-12 Force max component initial, final = 0.0391301 1.26604e-12 Final line search alpha, max atom move = 1 1.26604e-12 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5819 | 3.5819 | 3.5819 | 0.0 | 93.38 Neigh | 0.0053372 | 0.0053372 | 0.0053372 | 0.0 | 0.14 Comm | 0.074452 | 0.074452 | 0.074452 | 0.0 | 1.94 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.04 Other | | 0.1727 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 465399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465399 -9.2464196 -9.2464196 3.0844882 -1.2564288 -0.27920343 10.789097 -9.2464196 0 465400 -9.2464226 -9.2464226 -2.1174078 -2.5138279 -2.2750703 -1.5633251 -9.2464226 0 465500 -9.2464797 -9.2464797 0.080897836 -0.17864186 0.40628895 0.015046421 -9.2464797 0 465600 -9.2464822 -9.2464822 -0.077170049 -0.19000214 0.23186594 -0.27337395 -9.2464822 0 465700 -9.2464827 -9.2464827 -0.11044539 -0.18381821 0.0046390323 -0.15215699 -9.2464827 0 465800 -9.2464829 -9.2464829 -0.033555522 -0.020811796 -0.0086610316 -0.071193738 -9.2464829 0 465900 -9.2464829 -9.2464829 -0.003941971 -0.0046130217 -0.0020799898 -0.0051329016 -9.2464829 0 465998 -9.2464829 -9.2464829 -2.9748914e-05 -4.0963817e-06 8.7082865e-05 -0.00017223323 -9.2464829 0 Loop time of 1.81832 on 1 procs for 599 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 = -9.24641962163 -9.24648286878 -9.24648286878 Force two-norm initial, final = 0.0295216 5.15366e-07 Force max component initial, final = 0.0286562 4.57457e-07 Final line search alpha, max atom move = 1 4.57457e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7265 | 1.7265 | 1.7265 | 0.0 | 94.95 Neigh | 0.0043061 | 0.0043061 | 0.0043061 | 0.0 | 0.24 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.99 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.04 Other | | 0.06864 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 465998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465998 -9.24544 -9.24544 1.5675496 -0.75845148 -0.5446831 6.0057835 -9.24544 0 466000 -9.2454411 -9.2454411 0.22215562 0.65849433 0.6307417 -0.62276917 -9.2454411 0 466100 -9.2454605 -9.2454605 0.0021296232 0.007028424 0.0071849945 -0.0078245489 -9.2454605 0 466196 -9.2454605 -9.2454605 1.6491868e-05 2.5966372e-05 -0.00016516813 0.00018867736 -9.2454605 0 Loop time of 0.861677 on 1 procs for 198 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24543995951 -9.24546048363 -9.24546048363 Force two-norm initial, final = 0.0165462 7.57411e-07 Force max component initial, final = 0.0159543 5.01215e-07 Final line search alpha, max atom move = 1 5.01215e-07 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82292 | 0.82292 | 0.82292 | 0.0 | 95.50 Neigh | 0.0036931 | 0.0036931 | 0.0036931 | 0.0 | 0.43 Comm | 0.0055656 | 0.0055656 | 0.0055656 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Other | | 0.02926 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466196 -9.2451183 -9.2451183 0.7257201 -0.22194258 0.097190166 2.3019127 -9.2451183 0 466200 -9.2451189 -9.2451189 -1.5155191 -2.3658332 -2.9961354 0.81541116 -9.2451189 0 466300 -9.2451209 -9.2451209 0.0045036383 0.011617767 -0.000329924 0.0022230715 -9.2451209 0 466400 -9.2451209 -9.2451209 0.00053113109 0.00018639935 0.00092339526 0.00048359865 -9.2451209 0 466500 -9.2451209 -9.2451209 0.00014084245 0.00045954541 -0.000181725 0.00014470693 -9.2451209 0 466571 -9.2451209 -9.2451209 1.3402157e-05 4.9591223e-05 6.2036923e-06 -1.5588444e-05 -9.2451209 0 Loop time of 1.73412 on 1 procs for 375 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24511826141 -9.24512092368 -9.24512092368 Force two-norm initial, final = 0.00627369 1.50668e-07 Force max component initial, final = 0.00611552 1.31755e-07 Final line search alpha, max atom move = 1 1.31755e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6306 | 1.6306 | 1.6306 | 0.0 | 94.03 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.04 Comm | 0.042733 | 0.042733 | 0.042733 | 0.0 | 2.46 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.03 Other | | 0.05942 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466571 -9.2454554 -9.2454554 -0.70190958 0.26899873 -0.14342254 -2.2313049 -9.2454554 0 466600 -9.2454578 -9.2454578 -0.02861548 0.090199013 -0.10258713 -0.073458319 -9.2454578 0 466700 -9.245458 -9.245458 -0.016041656 -0.014395255 -0.020301614 -0.0134281 -9.245458 0 466800 -9.245458 -9.245458 -0.00087027513 -0.0060273998 -0.0011691637 0.0045857381 -9.245458 0 466875 -9.245458 -9.245458 -5.9731044e-05 -0.0001511611 -6.3626606e-05 3.5594574e-05 -9.245458 0 Loop time of 1.36754 on 1 procs for 304 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24545542326 -9.24545795178 -9.24545795178 Force two-norm initial, final = 0.00610165 4.71805e-07 Force max component initial, final = 0.00592815 4.01591e-07 Final line search alpha, max atom move = 1 4.01591e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 95.75 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Comm | 0.029327 | 0.029327 | 0.029327 | 0.0 | 2.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.03 Other | | 0.02755 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466875 -9.2464525 -9.2464525 -2.0954696 0.73558985 -0.37779685 -6.6442017 -9.2464525 0 466900 -9.2464734 -9.2464734 -0.19757448 -0.67383854 -0.17273873 0.25385382 -9.2464734 0 467000 -9.2464748 -9.2464748 -0.00023971119 -0.28069031 0.13009999 0.14987119 -9.2464748 0 467100 -9.2464751 -9.2464751 -0.1216455 -0.021530405 -0.25139005 -0.092016063 -9.2464751 0 467200 -9.2464753 -9.2464753 -0.0040464105 0.024107074 -0.00095465304 -0.035291653 -9.2464753 0 467300 -9.2464754 -9.2464754 -0.022129185 0.0056646386 -0.049375186 -0.022677008 -9.2464754 0 467400 -9.2464754 -9.2464754 0.00097674614 0.00072761372 0.0010605153 0.0011421094 -9.2464754 0 467500 -9.2464754 -9.2464754 -0.0002445312 -0.00039118426 -9.1422112e-05 -0.00025098723 -9.2464754 0 467530 -9.2464754 -9.2464754 -5.7594111e-05 2.1745934e-05 -9.677759e-05 -9.7750677e-05 -9.2464754 0 Loop time of 1.65085 on 1 procs for 655 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24645247353 -9.24647537953 -9.24647537953 Force two-norm initial, final = 0.0181433 3.92151e-07 Force max component initial, final = 0.0176518 2.59696e-07 Final line search alpha, max atom move = 1 2.59696e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5725 | 1.5725 | 1.5725 | 0.0 | 95.25 Neigh | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.10 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.13 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.05702 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467530 -9.2481208 -9.2481208 -3.4609314 1.1642327 -0.60727751 -10.939749 -9.2481208 0 467600 -9.2481829 -9.2481829 -0.17647025 -0.063786367 -0.42341856 -0.042205816 -9.2481829 0 467700 -9.2481835 -9.2481835 -0.056136996 0.0056380316 -0.10300396 -0.071045061 -9.2481835 0 467800 -9.2481837 -9.2481837 0.0532812 0.0074125341 0.10603217 0.0463989 -9.2481837 0 467900 -9.2481841 -9.2481841 0.003410456 0.005812681 -0.021356668 0.025775355 -9.2481841 0 468000 -9.2481841 -9.2481841 -0.004123813 -0.014898181 -0.0022038524 0.0047305947 -9.2481841 0 468100 -9.2481842 -9.2481842 0.00041894339 0.0029138516 -0.0020774604 0.00042043896 -9.2481842 0 468200 -9.2481842 -9.2481842 4.7704684e-05 -4.8799416e-05 0.00080242766 -0.00061051419 -9.2481842 0 468251 -9.2481842 -9.2481842 -2.8559795e-06 -1.1367532e-05 -3.8373548e-05 4.1173141e-05 -9.2481842 0 Loop time of 1.98269 on 1 procs for 721 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24812077502 -9.24818415131 -9.24818415131 Force two-norm initial, final = 0.0298584 3.91642e-07 Force max component initial, final = 0.0290608 1.09374e-07 Final line search alpha, max atom move = 0.5 5.4687e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8831 | 1.8831 | 1.8831 | 0.0 | 94.98 Neigh | 0.016119 | 0.016119 | 0.016119 | 0.0 | 0.81 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 1.02 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.04 Other | | 0.06218 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 468251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468251 -9.2504761 -9.2504761 -4.7994135 1.5392449 -0.83205321 -15.105432 -9.2504761 0 468300 -9.2505965 -9.2505965 0.30762364 0.36783637 -1.0464111 1.6014456 -9.2505965 0 468400 -9.2505995 -9.2505995 0.0078212026 -0.012700188 0.1353144 -0.099150608 -9.2505995 0 468500 -9.2505995 -9.2505995 0.0026247496 0.0084901613 -0.00048961752 -0.00012629516 -9.2505995 0 468600 -9.2505995 -9.2505995 0.00025625523 0.00037714046 0.00017150671 0.00022011852 -9.2505995 0 468666 -9.2505995 -9.2505995 -2.0671333e-06 -1.1682469e-05 -6.1128549e-06 1.1593924e-05 -9.2505995 0 Loop time of 0.8752 on 1 procs for 415 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 = -9.25047612747 -9.25059949256 -9.25059949256 Force two-norm initial, final = 0.041209 2.56952e-07 Force max component initial, final = 0.0401197 4.23594e-08 Final line search alpha, max atom move = 0.5 2.11797e-08 Iterations, force evaluations = 415 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82421 | 0.82421 | 0.82421 | 0.0 | 94.17 Neigh | 0.0041435 | 0.0041435 | 0.0041435 | 0.0 | 0.47 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 1.39 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.03408 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 468666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468666 -9.2535478 -9.2535478 -5.4899728 2.6227199 -0.89820029 -18.194438 -9.2535478 0 468700 -9.2537247 -9.2537247 -0.38675252 0.10916058 0.27563113 -1.5450493 -9.2537247 0 468800 -9.2537365 -9.2537365 0.29013084 -0.55254577 0.32342157 1.0995167 -9.2537365 0 468900 -9.2537385 -9.2537385 0.040140845 0.19743358 0.04377201 -0.12078306 -9.2537385 0 469000 -9.2537391 -9.2537391 -0.047798451 -0.12859411 -0.1854248 0.17062355 -9.2537391 0 469100 -9.2537395 -9.2537395 0.0044987509 -0.0061269002 -0.00082655751 0.02044971 -9.2537395 0 469200 -9.2537395 -9.2537395 0.0062396579 0.0079290606 0.0099884745 0.00080143857 -9.2537395 0 469300 -9.2537395 -9.2537395 -0.00027251204 0.0030113989 0.0025243468 -0.0063532817 -9.2537395 0 469400 -9.2537395 -9.2537395 0.00012245137 -3.3653567e-05 0.00025461298 0.0001463947 -9.2537395 0 469500 -9.2537395 -9.2537395 2.1085998e-05 6.6748895e-05 0.00014625075 -0.00014974165 -9.2537395 0 469523 -9.2537395 -9.2537395 -1.3069822e-05 -8.0522943e-05 4.0626997e-05 6.8647847e-07 -9.2537395 0 Loop time of 2.50681 on 1 procs for 857 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 = -9.25354776509 -9.2537394907 -9.2537394907 Force two-norm initial, final = 0.04994 3.19349e-07 Force max component initial, final = 0.0483125 2.13745e-07 Final line search alpha, max atom move = 1 2.13745e-07 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3776 | 2.3776 | 2.3776 | 0.0 | 94.85 Neigh | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 0.29 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 0.96 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0049388 | 0.0049388 | 0.0049388 | 0.0 | 0.20 Other | | 0.09282 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 469523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469523 -9.2573344 -9.2573344 -7.3569549 2.0226826 -1.2601796 -22.833368 -9.2573344 0 469600 -9.2576269 -9.2576269 0.083898566 0.082005572 0.081849806 0.087840321 -9.2576269 0 469700 -9.2576289 -9.2576289 -0.005564687 -0.019335272 0.0012940004 0.0013472102 -9.2576289 0 469800 -9.2576289 -9.2576289 -0.0019007332 -0.0083870658 -0.0057149386 0.0083998049 -9.2576289 0 469878 -9.2576289 -9.2576289 -1.7656898e-06 6.7221261e-07 -3.5450621e-06 -2.4242198e-06 -9.2576289 0 Loop time of 0.73637 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 = -9.25733442231 -9.257628896 -9.257628896 Force two-norm initial, final = 0.0622143 2.4224e-07 Force max component initial, final = 0.0606133 3.96921e-08 Final line search alpha, max atom move = 0.5 1.9846e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68939 | 0.68939 | 0.68939 | 0.0 | 93.62 Neigh | 0.0074987 | 0.0074987 | 0.0074987 | 0.0 | 1.02 Comm | 0.010075 | 0.010075 | 0.010075 | 0.0 | 1.37 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.05 Other | | 0.02897 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 469878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469878 -9.2618246 -9.2618246 -8.1802615 2.6806067 -1.219822 -26.001569 -9.2618246 0 469900 -9.2621808 -9.2621808 -0.47579362 -0.67534489 -0.32574111 -0.42629485 -9.2621808 0 470000 -9.2622148 -9.2622148 0.011645694 -0.039519304 0.033506919 0.040949467 -9.2622148 0 470100 -9.2622154 -9.2622154 0.1195856 0.16986302 0.14388555 0.045008225 -9.2622154 0 470200 -9.2622155 -9.2622155 0.0094729062 -0.0031777962 0.013244992 0.018351523 -9.2622155 0 470300 -9.2622155 -9.2622155 -0.00075532252 -0.0010865648 -0.00090181984 -0.00027758295 -9.2622155 0 470400 -9.2622155 -9.2622155 0.00010079578 1.1171488e-06 -0.00012827724 0.00042954744 -9.2622155 0 470456 -9.2622155 -9.2622155 -4.9727981e-05 -7.5390056e-05 -0.00015697952 8.3185635e-05 -9.2622155 0 Loop time of 1.35911 on 1 procs for 578 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2618246309 -9.26221549523 -9.26221549523 Force two-norm initial, final = 0.0709152 5.1309e-07 Force max component initial, final = 0.0689984 4.16415e-07 Final line search alpha, max atom move = 1 4.16415e-07 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 94.45 Neigh | 0.0086038 | 0.0086038 | 0.0086038 | 0.0 | 0.63 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 1.24 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.04904 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 470456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470456 -9.2669581 -9.2669581 -10.371376 0.71653239 -2.0919458 -29.738716 -9.2669581 0 470500 -9.2674323 -9.2674323 -1.8379158 -1.7549574 -3.9705281 0.21173812 -9.2674323 0 470600 -9.2674562 -9.2674562 -0.44915071 -0.35006282 -0.76105315 -0.23633615 -9.2674562 0 470700 -9.26746 -9.26746 -0.1652894 -0.29018255 -0.26730352 0.061617858 -9.26746 0 470800 -9.2674618 -9.2674618 0.052431544 -0.25684807 0.14260763 0.27153507 -9.2674618 0 470900 -9.2674647 -9.2674647 -0.01833515 0.00011110828 -0.026597547 -0.02851901 -9.2674647 0 471000 -9.2674647 -9.2674647 -0.0015362756 -0.0021852915 -0.00061666328 -0.001806872 -9.2674647 0 471100 -9.2674647 -9.2674647 -3.9986867e-06 3.9661609e-05 -1.6065298e-05 -3.5592371e-05 -9.2674647 0 471166 -9.2674647 -9.2674647 -1.5217162e-09 -2.105206e-08 9.4092276e-09 7.0776836e-09 -9.2674647 0 Loop time of 1.71583 on 1 procs for 710 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26695813855 -9.26746474915 -9.26746474915 Force two-norm initial, final = 0.0807535 2.13147e-09 Force max component initial, final = 0.0788834 4.91247e-10 Final line search alpha, max atom move = 0.5 2.45623e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6 | 1.6 | 1.6 | 0.0 | 93.25 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.88 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 1.22 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.07872 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471166 -9.2725843 -9.2725843 -10.338172 0.89720592 -1.6292108 -30.282512 -9.2725843 0 471200 -9.2730957 -9.2730957 -0.59245151 3.0733245 -3.2529259 -1.5977531 -9.2730957 0 471300 -9.273133 -9.273133 0.13806325 0.0982108 -0.1924692 0.50844817 -9.273133 0 471400 -9.2731338 -9.2731338 0.027168862 0.041151928 -0.046486726 0.086841385 -9.2731338 0 471500 -9.2731339 -9.2731339 -0.0097702429 0.0014686088 0.095022382 -0.12580172 -9.2731339 0 471600 -9.273134 -9.273134 0.0081540423 0.0016760507 0.016275785 0.0065102907 -9.273134 0 471700 -9.273134 -9.273134 0.0022029168 -0.0023966508 0.0071398539 0.0018655472 -9.273134 0 471800 -9.273134 -9.273134 0.0010241261 0.0019000033 0.00066053259 0.00051184249 -9.273134 0 471900 -9.273134 -9.273134 0.00027440136 0.00031591976 0.00035765567 0.00014962865 -9.273134 0 471919 -9.273134 -9.273134 -1.1922719e-05 1.1109047e-05 -3.8899262e-05 -7.9779415e-06 -9.273134 0 Loop time of 1.83873 on 1 procs for 753 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27258432736 -9.2731339721 -9.2731339721 Force two-norm initial, final = 0.0822424 1.74185e-07 Force max component initial, final = 0.0802867 1.03088e-07 Final line search alpha, max atom move = 1 1.03088e-07 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 93.13 Neigh | 0.027677 | 0.027677 | 0.027677 | 0.0 | 1.51 Comm | 0.022517 | 0.022517 | 0.022517 | 0.0 | 1.22 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.07497 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 471919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471919 -9.2782766 -9.2782766 -9.304699 2.1443594 -1.4200014 -28.638455 -9.2782766 0 472000 -9.2787908 -9.2787908 0.42876179 1.5933869 -0.49074034 0.18363881 -9.2787908 0 472100 -9.2787966 -9.2787966 -0.049046408 -0.058477438 -0.067711279 -0.020950508 -9.2787966 0 472200 -9.2787967 -9.2787967 0.0036718982 0.022381904 -0.0033061259 -0.0080600832 -9.2787967 0 472300 -9.2787967 -9.2787967 -0.0032427577 -0.0042522929 -0.0030192017 -0.0024567784 -9.2787967 0 472400 -9.2787967 -9.2787967 -0.00030009096 0.00012485758 -0.00041632668 -0.00060880379 -9.2787967 0 472500 -9.2787967 -9.2787967 4.1658237e-06 -1.9570741e-05 5.952264e-05 -2.7454427e-05 -9.2787967 0 472522 -9.2787967 -9.2787967 1.6987074e-05 1.0601781e-05 4.4946368e-05 -4.5869272e-06 -9.2787967 0 Loop time of 1.52114 on 1 procs for 603 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27827656627 -9.27879668048 -9.27879668048 Force two-norm initial, final = 0.0780236 1.29013e-07 Force max component initial, final = 0.0758915 1.19062e-07 Final line search alpha, max atom move = 1 1.19062e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 94.40 Neigh | 0.010465 | 0.010465 | 0.010465 | 0.0 | 0.69 Comm | 0.018307 | 0.018307 | 0.018307 | 0.0 | 1.20 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Other | | 0.05545 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 472522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472522 -9.2834616 -9.2834616 -9.1524852 -0.33921427 -1.0760209 -26.042221 -9.2834616 0 472600 -9.2838618 -9.2838618 -0.29145157 -1.6706815 0.27353008 0.52279668 -9.2838618 0 472700 -9.2838718 -9.2838718 0.11997313 -0.081319382 0.50360137 -0.062362605 -9.2838718 0 472800 -9.2838728 -9.2838728 0.29263008 0.4316299 0.32240091 0.12385942 -9.2838728 0 472900 -9.2838735 -9.2838735 -0.059355336 -0.083686816 -0.24608636 0.15170717 -9.2838735 0 473000 -9.2838736 -9.2838736 -0.0013957217 0.00395315 -0.0029007838 -0.0052395312 -9.2838736 0 473100 -9.2838736 -9.2838736 0.0054801883 0.0079662195 -0.011414163 0.019888509 -9.2838736 0 473200 -9.2838736 -9.2838736 -3.3548709e-05 -2.8571653e-05 2.0384293e-06 -7.4112905e-05 -9.2838736 0 473257 -9.2838736 -9.2838736 -1.5103851e-06 7.0069439e-06 -8.0593603e-06 -3.478739e-06 -9.2838736 0 Loop time of 2.35131 on 1 procs for 735 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28346155356 -9.283873563 -9.283873563 Force two-norm initial, final = 0.070672 3.69688e-08 Force max component initial, final = 0.0689807 2.13403e-08 Final line search alpha, max atom move = 0.5 1.06701e-08 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2061 | 2.2061 | 2.2061 | 0.0 | 93.82 Neigh | 0.0083435 | 0.0083435 | 0.0083435 | 0.0 | 0.35 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.93 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.04 Other | | 0.1141 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 473257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473257 -9.2872719 -9.2872719 -6.3653523 -0.54153776 -0.1748817 -18.379637 -9.2872719 0 473300 -9.2874673 -9.2874673 0.36731072 -0.066507974 0.14635608 1.0220841 -9.2874673 0 473400 -9.2874758 -9.2874758 0.048654191 0.062986886 0.011771296 0.071204392 -9.2874758 0 473500 -9.2874759 -9.2874759 0.001093885 0.0012325554 0.0026153606 -0.0005662609 -9.2874759 0 473581 -9.2874759 -9.2874759 -2.7514794e-05 -4.3435579e-05 -3.9379431e-05 2.7062697e-07 -9.2874759 0 Loop time of 0.821872 on 1 procs for 324 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28727187311 -9.28747586468 -9.28747586468 Force two-norm initial, final = 0.0498627 2.15841e-07 Force max component initial, final = 0.048665 1.14967e-07 Final line search alpha, max atom move = 1 1.14967e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76194 | 0.76194 | 0.76194 | 0.0 | 92.71 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.77 Comm | 0.0092952 | 0.0092952 | 0.0092952 | 0.0 | 1.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.04 Other | | 0.02744 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 473581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473581 -9.2888158 -9.2888158 -2.1902143 -0.76945862 1.0875812 -6.8887656 -9.2888158 0 473600 -9.2888407 -9.2888407 0.021160764 0.0095427654 0.1689162 -0.11497667 -9.2888407 0 473700 -9.2888438 -9.2888438 0.010242489 -0.021315563 0.024826631 0.0272164 -9.2888438 0 473800 -9.2888439 -9.2888439 -0.034254131 -0.018645958 -0.059327093 -0.024789343 -9.2888439 0 473900 -9.288844 -9.288844 -0.0096036394 -0.061313252 0.01594287 0.016559464 -9.288844 0 474000 -9.288844 -9.288844 0.0083887622 0.0074097936 0.015556896 0.0021995974 -9.288844 0 474100 -9.288844 -9.288844 -0.00071734571 -0.0011238199 -0.00080366013 -0.00022455707 -9.288844 0 474200 -9.288844 -9.288844 3.050781e-05 6.7703941e-05 0.00011645272 -9.2633233e-05 -9.288844 0 474221 -9.288844 -9.288844 -0.00012738176 -0.00019718867 -0.00023739316 5.2436563e-05 -9.288844 0 Loop time of 1.51469 on 1 procs for 640 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28881577324 -9.28884403079 -9.28884403079 Force two-norm initial, final = 0.0190102 9.05416e-07 Force max component initial, final = 0.0182349 6.28316e-07 Final line search alpha, max atom move = 1 6.28316e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 94.97 Neigh | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 0.16 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.05471 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 474221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474221 -9.2877428 -9.2877428 2.3663746 -1.6987108 2.3876467 6.4101879 -9.2877428 0 474300 -9.2877659 -9.2877659 0.020475717 0.00078140789 0.011562598 0.049083144 -9.2877659 0 474400 -9.2877661 -9.2877661 0.0037715279 0.015895021 -0.0047378473 0.00015741021 -9.2877661 0 474500 -9.2877661 -9.2877661 0.0039426476 -0.0014263547 -0.0048397173 0.018094015 -9.2877661 0 474600 -9.2877661 -9.2877661 -0.0059990179 -0.005713152 -0.0067286452 -0.0055552564 -9.2877661 0 474674 -9.2877661 -9.2877661 -0.00014378145 -0.00046718387 -0.00045524922 0.00049108875 -9.2877661 0 Loop time of 0.963941 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2877428142 -9.28776611824 -9.28776611824 Force two-norm initial, final = 0.0190415 2.17469e-06 Force max component initial, final = 0.0169665 1.29979e-06 Final line search alpha, max atom move = 1 1.29979e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91107 | 0.91107 | 0.91107 | 0.0 | 94.51 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.16 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 1.27 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.06 Other | | 0.03843 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474674 -9.2844507 -9.2844507 6.1682568 -3.1100205 3.3608845 18.253906 -9.2844507 0 474700 -9.2846097 -9.2846097 -0.15721919 -0.35203603 -0.12003656 0.0004150243 -9.2846097 0 474800 -9.2846265 -9.2846265 -0.030657226 -0.24887097 0.17128537 -0.014386078 -9.2846265 0 474900 -9.2846271 -9.2846271 0.021380744 0.093373752 0.04747507 -0.07670659 -9.2846271 0 475000 -9.2846273 -9.2846273 0.014648197 0.0031819362 0.029261786 0.011500869 -9.2846273 0 475100 -9.2846274 -9.2846274 0.0066827156 0.0020431615 0.0047969784 0.013208007 -9.2846274 0 475200 -9.2846274 -9.2846274 0.019013467 0.025040657 0.03037635 0.0016233933 -9.2846274 0 475300 -9.2846274 -9.2846274 0.0010058112 0.00045118806 0.0014617441 0.0011045016 -9.2846274 0 475400 -9.2846274 -9.2846274 -0.00082659075 -0.00075008081 -0.00094122667 -0.00078846477 -9.2846274 0 475426 -9.2846274 -9.2846274 8.462043e-06 7.8967613e-05 3.0282602e-05 -8.3864086e-05 -9.2846274 0 Loop time of 2.20218 on 1 procs for 752 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 = -9.28445070238 -9.28462737321 -9.28462737321 Force two-norm initial, final = 0.0509747 4.37273e-07 Force max component initial, final = 0.0483187 2.21977e-07 Final line search alpha, max atom move = 1 2.21977e-07 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0489 | 2.0489 | 2.0489 | 0.0 | 93.04 Neigh | 0.0030248 | 0.0030248 | 0.0030248 | 0.0 | 0.14 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.95 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.04 Other | | 0.1282 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 475426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475426 -9.2798686 -9.2798686 8.9016581 -3.5237155 3.9406763 26.288014 -9.2798686 0 475500 -9.2802145 -9.2802145 -0.51050025 0.37435926 -1.0103225 -0.89553755 -9.2802145 0 475600 -9.2802176 -9.2802176 0.007883391 -0.36734103 0.23624782 0.15474338 -9.2802176 0 475700 -9.2802181 -9.2802181 0.019080695 0.068121672 -0.0038354608 -0.0070441268 -9.2802181 0 475800 -9.2802181 -9.2802181 0.0082950364 0.074081153 -0.02084887 -0.028347173 -9.2802181 0 475900 -9.2802182 -9.2802182 -0.037309251 -0.037437353 -0.054363079 -0.020127322 -9.2802182 0 476000 -9.2802182 -9.2802182 0.00012136719 0.00054594445 -0.00055085526 0.00036901239 -9.2802182 0 476100 -9.2802182 -9.2802182 0.0012923806 0.00025592926 0.002644863 0.00097634944 -9.2802182 0 476200 -9.2802182 -9.2802182 -7.7663464e-05 8.5415747e-05 -0.00015478312 -0.00016362302 -9.2802182 0 476300 -9.2802182 -9.2802182 -7.0120583e-06 -1.5405442e-05 2.7001986e-05 -3.2632719e-05 -9.2802182 0 476400 -9.2802182 -9.2802182 1.8502603e-07 1.2546922e-07 5.0435255e-07 -7.4743684e-08 -9.2802182 0 476483 -9.2802182 -9.2802182 2.5316854e-10 7.0162008e-10 -7.3482088e-10 7.9270641e-10 -9.2802182 0 Loop time of 4.1713 on 1 procs for 1057 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27986860335 -9.28021817438 -9.28021817438 Force two-norm initial, final = 0.0726551 2.11532e-10 Force max component initial, final = 0.069601 4.378e-11 Final line search alpha, max atom move = 0.5 2.189e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9303 | 3.9303 | 3.9303 | 0.0 | 94.22 Neigh | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.40 Comm | 0.050111 | 0.050111 | 0.050111 | 0.0 | 1.20 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.03 Other | | 0.1725 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 476483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476483 -9.2749001 -9.2749001 10.364171 -2.8814799 4.031884 29.942108 -9.2749001 0 476500 -9.2752779 -9.2752779 -0.26491562 -0.10922167 -0.49932974 -0.18619544 -9.2752779 0 476600 -9.2753345 -9.2753345 0.21662413 0.48973705 -0.46450024 0.62463559 -9.2753345 0 476700 -9.2753391 -9.2753391 -0.080181733 -0.38555041 0.033829114 0.1111761 -9.2753391 0 476800 -9.2753393 -9.2753393 -0.092647064 -0.12245752 0.0011532276 -0.1566369 -9.2753393 0 476900 -9.2753395 -9.2753395 0.0061308838 -0.11178277 0.0054740077 0.12470141 -9.2753395 0 477000 -9.2753395 -9.2753395 -0.0011401393 0.0022883715 -0.00084116046 -0.0048676289 -9.2753395 0 477100 -9.2753395 -9.2753395 4.9733772e-05 -7.4356948e-05 -0.00082297964 0.0010465379 -9.2753395 0 477189 -9.2753395 -9.2753395 -2.5737231e-09 -3.1561947e-08 5.8871338e-08 -3.5030561e-08 -9.2753395 0 Loop time of 2.3034 on 1 procs for 706 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27490012712 -9.27533948108 -9.27533948108 Force two-norm initial, final = 0.0822452 4.38445e-08 Force max component initial, final = 0.0793017 8.17468e-09 Final line search alpha, max atom move = 0.5 4.08734e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1145 | 2.1145 | 2.1145 | 0.0 | 91.80 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 0.45 Comm | 0.066897 | 0.066897 | 0.066897 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.04 Other | | 0.1105 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 477189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477189 -9.2701259 -9.2701259 9.9636709 -3.6128285 3.7561068 29.747734 -9.2701259 0 477200 -9.2704683 -9.2704683 1.787749 3.0740526 -4.8769981 7.1661924 -9.2704683 0 477300 -9.27054 -9.27054 0.41821821 -1.0138021 1.0267142 1.2417426 -9.27054 0 477400 -9.2705488 -9.2705488 0.33231307 0.24861472 0.27507342 0.47325108 -9.2705488 0 477500 -9.2705506 -9.2705506 -0.071508388 0.17412108 -0.14249838 -0.24614787 -9.2705506 0 477600 -9.2705526 -9.2705526 0.071552805 0.15864197 0.095595064 -0.039578621 -9.2705526 0 477700 -9.2705526 -9.2705526 0.034230338 0.0360541 0.047230771 0.019406145 -9.2705526 0 477800 -9.2705526 -9.2705526 0.0011474988 0.0024386802 -0.00052942853 0.0015332448 -9.2705526 0 477895 -9.2705526 -9.2705526 -2.3059228e-09 1.5764091e-07 3.6411753e-07 -5.2867621e-07 -9.2705526 0 Loop time of 1.89541 on 1 procs for 706 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27012593051 -9.27055262265 -9.27055262265 Force two-norm initial, final = 0.0818263 1.70231e-08 Force max component initial, final = 0.0788176 4.29737e-09 Final line search alpha, max atom move = 0.5 2.14869e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 95.10 Neigh | 0.010705 | 0.010705 | 0.010705 | 0.0 | 0.56 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 1.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.06058 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 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 : 477895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477895 -9.2658323 -9.2658323 8.7928754 -3.8749868 3.0450074 27.208606 -9.2658323 0 477900 -9.2660468 -9.2660468 -24.574608 -28.151996 -25.596393 -19.975434 -9.2660468 0 478000 -9.2661906 -9.2661906 -0.30739752 -0.25762983 -0.25328558 -0.41127717 -9.2661906 0 478100 -9.266191 -9.266191 0.031534243 -0.0094655623 0.11564501 -0.011576724 -9.266191 0 478200 -9.2661911 -9.2661911 -0.006221392 -0.016710503 0.0054538993 -0.0074075725 -9.2661911 0 478300 -9.2661911 -9.2661911 -0.0015665782 -0.0035669766 -0.0033918387 0.0022590805 -9.2661911 0 478400 -9.2661911 -9.2661911 0.00082643845 -0.00098312516 -0.00017154094 0.0036339814 -9.2661911 0 478500 -9.2661911 -9.2661911 0.00017908773 0.00020852963 0.00015134836 0.0001773852 -9.2661911 0 478600 -9.2661911 -9.2661911 -4.7004574e-09 1.3756151e-07 -2.0272226e-07 5.1059385e-08 -9.2661911 0 478601 -9.2661911 -9.2661911 -4.7004574e-09 1.3756151e-07 -2.0272226e-07 5.1059385e-08 -9.2661911 0 Loop time of 2.49648 on 1 procs for 706 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26583227609 -9.26619109087 -9.26619109087 Force two-norm initial, final = 0.0749073 2.7285e-08 Force max component initial, final = 0.072118 5.95949e-09 Final line search alpha, max atom move = 0.5 2.97975e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3008 | 2.3008 | 2.3008 | 0.0 | 92.16 Neigh | 0.0074513 | 0.0074513 | 0.0074513 | 0.0 | 0.30 Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 1.79 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.03 Other | | 0.1425 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478601 -9.2622218 -9.2622218 7.7730556 -3.0886001 2.8872884 23.520479 -9.2622218 0 478700 -9.2624865 -9.2624865 -0.059015207 0.038452757 -0.24065929 0.025160916 -9.2624865 0 478800 -9.2624873 -9.2624873 -0.011752495 0.065694914 -0.13074952 0.029797119 -9.2624873 0 478900 -9.2624873 -9.2624873 -0.019047199 -0.086332511 0.022531475 0.0066594395 -9.2624873 0 479000 -9.2624874 -9.2624874 0.022581094 0.01681425 0.024088724 0.026840306 -9.2624874 0 479100 -9.2624874 -9.2624874 0.00030507374 -0.00030122485 0.00050878652 0.00070765956 -9.2624874 0 479138 -9.2624874 -9.2624874 1.1688161e-07 -2.6986195e-06 3.1627495e-06 -1.1348524e-07 -9.2624874 0 Loop time of 2.40319 on 1 procs for 537 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 = -9.26222181612 -9.26248737522 -9.26248737522 Force two-norm initial, final = 0.0647339 4.57132e-08 Force max component initial, final = 0.0623658 9.54753e-09 Final line search alpha, max atom move = 0.5 4.77377e-09 Iterations, force evaluations = 537 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2274 | 2.2274 | 2.2274 | 0.0 | 92.68 Neigh | 0.0070012 | 0.0070012 | 0.0070012 | 0.0 | 0.29 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 1.68 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.03 Other | | 0.1276 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479138 -9.2593249 -9.2593249 6.886239 -1.8505548 2.5573902 19.951882 -9.2593249 0 479200 -9.259504 -9.259504 0.032878007 0.089668956 0.25053135 -0.24156628 -9.259504 0 479300 -9.2595093 -9.2595093 0.25776463 0.29671094 0.32142217 0.15516079 -9.2595093 0 479400 -9.2595094 -9.2595094 0.0059884526 0.01792566 -0.012802316 0.012842014 -9.2595094 0 479500 -9.2595094 -9.2595094 -0.000519048 -0.00035408223 0.0010305487 -0.0022336104 -9.2595094 0 479600 -9.2595094 -9.2595094 -0.0014323162 -0.0014439413 -0.002345976 -0.00050703135 -9.2595094 0 479700 -9.2595094 -9.2595094 -0.00039182378 -5.7612699e-05 -0.00025960602 -0.00085825263 -9.2595094 0 479780 -9.2595094 -9.2595094 -4.6415758e-05 -2.3343451e-06 -0.0001247741 -1.2138834e-05 -9.2595094 0 Loop time of 2.83798 on 1 procs for 642 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25932493151 -9.25950943674 -9.25950943674 Force two-norm initial, final = 0.0546495 3.9268e-07 Force max component initial, final = 0.0529204 3.31037e-07 Final line search alpha, max atom move = 1 3.31037e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.71 | 2.71 | 2.71 | 0.0 | 95.49 Neigh | 0.0081332 | 0.0081332 | 0.0081332 | 0.0 | 0.29 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 0.83 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.09541 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479780 -9.2571857 -9.2571857 5.2832105 -1.7180787 2.4248801 15.14283 -9.2571857 0 479800 -9.2572799 -9.2572799 -0.022747483 1.3271233 -1.4825326 0.087166881 -9.2572799 0 479900 -9.2572919 -9.2572919 -0.31933095 -0.25360294 -0.23759929 -0.46679062 -9.2572919 0 480000 -9.2572921 -9.2572921 -0.039182966 -0.075526396 -0.051714228 0.0096917268 -9.2572921 0 480100 -9.2572922 -9.2572922 0.012275933 0.017553048 -0.0033051073 0.022579859 -9.2572922 0 480200 -9.2572922 -9.2572922 -0.037632573 -0.047025334 -0.029764089 -0.036108297 -9.2572922 0 480294 -9.2572922 -9.2572922 -0.00091239739 -0.00085546449 -0.0011869639 -0.00069476377 -9.2572922 0 Loop time of 1.23312 on 1 procs for 514 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2571857267 -9.2572921734 -9.2572921734 Force two-norm initial, final = 0.0417232 4.5585e-06 Force max component initial, final = 0.0401765 3.14982e-06 Final line search alpha, max atom move = 1 3.14982e-06 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 94.83 Neigh | 0.0052962 | 0.0052962 | 0.0052962 | 0.0 | 0.43 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 1.16 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.05 Other | | 0.04329 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480294 -9.2557809 -9.2557809 2.439931 -1.6319993 0.47459472 8.4771977 -9.2557809 0 480300 -9.255808 -9.255808 -0.32070658 0.41226166 1.5042774 -2.8786588 -9.255808 0 480400 -9.2558196 -9.2558196 0.35838946 0.42855488 0.43667828 0.20993524 -9.2558196 0 480500 -9.2558205 -9.2558205 0.063583916 -0.016435912 0.20506509 0.0021225641 -9.2558205 0 480600 -9.2558205 -9.2558205 -0.011753577 0.039720707 -0.036679475 -0.038301964 -9.2558205 0 480700 -9.2558205 -9.2558205 0.0010993127 0.0063295102 -0.0031013298 6.9757573e-05 -9.2558205 0 480800 -9.2558205 -9.2558205 0.00043222596 -0.0009467574 0.0012855978 0.00095783747 -9.2558205 0 480900 -9.2558205 -9.2558205 4.9260138e-05 -1.4533093e-05 0.00020893747 -4.6623963e-05 -9.2558205 0 480923 -9.2558205 -9.2558205 -0.00012018529 -2.2976375e-05 -0.00039088494 5.3305448e-05 -9.2558205 0 Loop time of 1.5397 on 1 procs for 629 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25578094973 -9.25582054858 -9.25582054858 Force two-norm initial, final = 0.0234951 1.05041e-06 Force max component initial, final = 0.0224966 1.03743e-06 Final line search alpha, max atom move = 1 1.03743e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 94.51 Neigh | 0.0036817 | 0.0036817 | 0.0036817 | 0.0 | 0.24 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 1.22 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.06108 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480923 -9.2550838 -9.2550838 1.5129038 -0.57300685 0.46622573 4.6454924 -9.2550838 0 481000 -9.2550948 -9.2550948 -0.0003605526 0.034825912 -0.027992873 -0.0079146966 -9.2550948 0 481100 -9.2550948 -9.2550948 0.0092450923 -0.0084444551 0.0032739441 0.032905788 -9.2550948 0 481200 -9.2550948 -9.2550948 0.00032190103 0.00064323302 0.00037394958 -5.1479514e-05 -9.2550948 0 481300 -9.2550948 -9.2550948 1.0193468e-05 1.6369815e-06 -2.5811439e-05 5.475486e-05 -9.2550948 0 481400 -9.2550948 -9.2550948 1.3878781e-05 1.0452868e-05 1.3289469e-05 1.7894006e-05 -9.2550948 0 481500 -9.2550948 -9.2550948 1.6083902e-08 1.8969977e-08 3.1111238e-08 -1.8295094e-09 -9.2550948 0 481600 -9.2550948 -9.2550948 6.7836831e-11 2.294596e-10 3.2525026e-10 -3.5119937e-10 -9.2550948 0 481633 -9.2550948 -9.2550948 3.4370719e-11 8.6858711e-11 4.1797861e-11 -2.5544416e-11 -9.2550948 0 Loop time of 1.80373 on 1 procs for 710 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25508383224 -9.25509478298 -9.25509478298 Force two-norm initial, final = 0.0127454 4.27395e-13 Force max component initial, final = 0.0123295 2.30547e-13 Final line search alpha, max atom move = 1 2.30547e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7166 | 1.7166 | 1.7166 | 0.0 | 95.17 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.12 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 1.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.0626 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481633 -9.2550923 -9.2550923 0.0034757318 0.025173934 -0.013167148 -0.0015795901 -9.2550923 0 481642 -9.2550923 -9.2550923 1.7983864e-07 5.2237528e-07 -1.1919938e-06 1.2091344e-06 -9.2550923 0 Loop time of 0.0168009 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25509234667 -9.25509234671 -9.25509234671 Force two-norm initial, final = 7.55669e-05 1.42786e-07 Force max component initial, final = 6.68181e-05 4.81058e-08 Final line search alpha, max atom move = 0.5 2.40529e-08 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015836 | 0.015836 | 0.015836 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.0007088 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481642 -9.2558024 -9.2558024 -1.4667952 0.60384251 -0.47820752 -4.5260207 -9.2558024 0 481700 -9.2558128 -9.2558128 -0.17242501 -0.1032205 -0.0180299 -0.39602462 -9.2558128 0 481800 -9.2558131 -9.2558131 0.016141319 0.012149047 0.01954494 0.01672997 -9.2558131 0 481900 -9.2558131 -9.2558131 -0.028341102 -0.0307886 -0.024500902 -0.029733803 -9.2558131 0 482000 -9.2558131 -9.2558131 0.0011610608 -0.0049999891 0.01293424 -0.0044510688 -9.2558131 0 482100 -9.2558131 -9.2558131 0.00073146687 0.00091419384 0.00056859542 0.00071161135 -9.2558131 0 482165 -9.2558131 -9.2558131 -6.3359942e-05 -8.8887457e-05 -3.7101346e-05 -6.4091025e-05 -9.2558131 0 Loop time of 1.67622 on 1 procs for 523 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25580236463 -9.25581309953 -9.25581309953 Force two-norm initial, final = 0.0124377 3.09594e-07 Force max component initial, final = 0.0120132 2.35912e-07 Final line search alpha, max atom move = 1 2.35912e-07 Iterations, force evaluations = 523 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 93.85 Neigh | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 0.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.04 Other | | 0.08617 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482165 -9.2572175 -9.2572175 -2.8948633 1.1537795 -0.93388102 -8.9044883 -9.2572175 0 482200 -9.2572574 -9.2572574 0.42020211 0.64580603 0.21089635 0.40390395 -9.2572574 0 482300 -9.2572592 -9.2572592 -0.13577666 0.14774072 -0.28797177 -0.26709892 -9.2572592 0 482400 -9.2572598 -9.2572598 -0.020758841 -0.046949124 -0.10892086 0.093593464 -9.2572598 0 482500 -9.2572598 -9.2572598 0.027720185 0.023686908 0.039527937 0.019945709 -9.2572598 0 482600 -9.2572599 -9.2572599 0.0065715942 0.0054931075 -0.0067889483 0.021010623 -9.2572599 0 482700 -9.2572599 -9.2572599 0.01161605 0.011588337 0.019838945 0.0034208685 -9.2572599 0 482800 -9.2572599 -9.2572599 -0.00081507079 0.00036621809 0.0010491434 -0.0038605739 -9.2572599 0 482900 -9.2572599 -9.2572599 0.00010257822 -0.00029382384 9.9386791e-05 0.0005021717 -9.2572599 0 483000 -9.2572599 -9.2572599 9.0740143e-05 0.00013290811 7.3678697e-05 6.5633624e-05 -9.2572599 0 483030 -9.2572599 -9.2572599 -2.273129e-05 1.2032632e-05 -1.7796691e-05 -6.2429811e-05 -9.2572599 0 Loop time of 2.43125 on 1 procs for 865 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25721746799 -9.25725986081 -9.25725986081 Force two-norm initial, final = 0.0244573 2.52115e-07 Force max component initial, final = 0.0236332 1.65694e-07 Final line search alpha, max atom move = 1 1.65694e-07 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3126 | 2.3126 | 2.3126 | 0.0 | 95.12 Neigh | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.09 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 1.64 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.0752 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483030 -9.2593411 -9.2593411 -4.2720174 1.666291 -1.383981 -13.098362 -9.2593411 0 483100 -9.2594339 -9.2594339 0.088792579 0.56331178 0.043116554 -0.3400506 -9.2594339 0 483200 -9.2594347 -9.2594347 0.0097605823 0.010126513 0.011728302 0.0074269324 -9.2594347 0 483300 -9.2594347 -9.2594347 -0.0030125737 -0.0046678326 -0.0091192153 0.0047493267 -9.2594347 0 483400 -9.2594347 -9.2594347 -0.00025603382 -0.0011005091 -3.060696e-05 0.00036301457 -9.2594347 0 483479 -9.2594347 -9.2594347 -6.4378598e-05 -4.5622419e-05 -0.00019262006 4.510668e-05 -9.2594347 0 Loop time of 1.23824 on 1 procs for 449 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25934110282 -9.25943474434 -9.25943474434 Force two-norm initial, final = 0.0359697 5.7141e-07 Force max component initial, final = 0.0347593 5.11065e-07 Final line search alpha, max atom move = 1 5.11065e-07 Iterations, force evaluations = 449 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 95.04 Neigh | 0.0033042 | 0.0033042 | 0.0033042 | 0.0 | 0.27 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 1.17 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.05 Other | | 0.04299 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483479 -9.2621758 -9.2621758 -4.9584185 2.9034344 -1.6434418 -16.135248 -9.2621758 0 483500 -9.2623106 -9.2623106 -0.30982224 -0.57440654 -0.039820807 -0.31523936 -9.2623106 0 483600 -9.2623303 -9.2623303 -0.284614 -0.27080692 -0.17445535 -0.40857974 -9.2623303 0 483700 -9.2623305 -9.2623305 0.02476314 0.047402966 0.028435491 -0.0015490386 -9.2623305 0 483800 -9.2623306 -9.2623306 -0.011999393 -0.017579441 -0.029141745 0.010723007 -9.2623306 0 483900 -9.2623306 -9.2623306 0.012642793 0.0026232165 0.022281995 0.013023167 -9.2623306 0 484000 -9.2623306 -9.2623306 0.0053626236 0.007769998 0.0037904473 0.0045274254 -9.2623306 0 484100 -9.2623306 -9.2623306 0.0003466927 0.00015847673 0.00058808969 0.00029351167 -9.2623306 0 484119 -9.2623306 -9.2623306 6.7010391e-05 0.00031575427 0.00016876956 -0.00028349266 -9.2623306 0 Loop time of 1.53498 on 1 procs for 640 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2621758069 -9.26233058205 -9.26233058205 Force two-norm initial, final = 0.0447037 1.31315e-06 Force max component initial, final = 0.0428097 8.37497e-07 Final line search alpha, max atom move = 1 8.37497e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 94.86 Neigh | 0.0033293 | 0.0033293 | 0.0033293 | 0.0 | 0.22 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 1.23 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.05573 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 484119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484119 -9.2657289 -9.2657289 -6.1812023 3.4834827 -2.2981779 -19.728912 -9.2657289 0 484200 -9.2659643 -9.2659643 0.049229832 -0.12615989 0.24921673 0.024632649 -9.2659643 0 484300 -9.2659658 -9.2659658 0.014523499 -0.050409425 -0.1199437 0.21392362 -9.2659658 0 484400 -9.2659664 -9.2659664 0.045345461 -0.087130366 0.24287662 -0.019709873 -9.2659664 0 484500 -9.265967 -9.265967 0.010862213 0.042097105 -0.015371593 0.0058611264 -9.265967 0 484600 -9.2659671 -9.2659671 -0.0012012568 0.0043371319 -0.006955916 -0.0009849864 -9.2659671 0 484700 -9.2659671 -9.2659671 -0.0056056049 0.004073738 -0.015351607 -0.0055389458 -9.2659671 0 484800 -9.2659671 -9.2659671 -0.00094355262 -0.00013347821 -0.0018394302 -0.0008577494 -9.2659671 0 484825 -9.2659671 -9.2659671 -1.6312595e-07 -5.2955979e-07 6.8507606e-07 -6.4489412e-07 -9.2659671 0 Loop time of 1.92262 on 1 procs for 706 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26572887606 -9.26596709741 -9.26596709741 Force two-norm initial, final = 0.0546908 1.97757e-07 Force max component initial, final = 0.0523305 4.39089e-08 Final line search alpha, max atom move = 0.5 2.19545e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8001 | 1.8001 | 1.8001 | 0.0 | 93.62 Neigh | 0.0059547 | 0.0059547 | 0.0059547 | 0.0 | 0.31 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 1.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.05 Other | | 0.09444 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 484825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484825 -9.2699374 -9.2699374 -8.1389507 2.7411573 -3.5093306 -23.648679 -9.2699374 0 484900 -9.2702463 -9.2702463 0.44942055 1.5064353 0.2596261 -0.41779978 -9.2702463 0 485000 -9.2702581 -9.2702581 0.39088294 -0.31940076 0.80149439 0.6905552 -9.2702581 0 485100 -9.2702613 -9.2702613 0.19394446 0.19290216 0.043684052 0.34524717 -9.2702613 0 485200 -9.2702621 -9.2702621 0.048757967 0.23336329 0.1666091 -0.25369849 -9.2702621 0 485300 -9.2702623 -9.2702623 0.0092154284 0.025771843 0.032497292 -0.030622849 -9.2702623 0 485400 -9.2702623 -9.2702623 -0.0011507702 0.0030596071 0.00097037857 -0.0074822964 -9.2702623 0 485500 -9.2702623 -9.2702623 -0.00024318642 -0.00026480602 -0.00027591519 -0.00018883806 -9.2702623 0 485507 -9.2702623 -9.2702623 -0.0001991729 -9.9775895e-05 -0.00016466887 -0.00033307393 -9.2702623 0 Loop time of 2.39405 on 1 procs for 682 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26993737451 -9.27026228166 -9.27026228166 Force two-norm initial, final = 0.0651895 1.10292e-06 Force max component initial, final = 0.0627075 8.83207e-07 Final line search alpha, max atom move = 1 8.83207e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1859 | 2.1859 | 2.1859 | 0.0 | 91.30 Neigh | 0.0081694 | 0.0081694 | 0.0081694 | 0.0 | 0.34 Comm | 0.065278 | 0.065278 | 0.065278 | 0.0 | 2.73 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.04 Other | | 0.1336 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 485507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485507 -9.2746448 -9.2746448 -9.12954 2.027832 -3.1282022 -26.28825 -9.2746448 0 485600 -9.2750395 -9.2750395 0.02982207 0.20422719 -0.005651472 -0.10910951 -9.2750395 0 485700 -9.2750399 -9.2750399 -0.028901314 -0.0023993176 -0.022740526 -0.061564097 -9.2750399 0 485800 -9.27504 -9.27504 0.01519188 0.029517231 -0.0092830579 0.025341468 -9.27504 0 485900 -9.27504 -9.27504 -0.028890854 -0.044796351 -0.027213411 -0.0146628 -9.27504 0 486000 -9.27504 -9.27504 -0.00096928604 -0.000830531 0.0021031633 -0.0041804904 -9.27504 0 486100 -9.27504 -9.27504 0.0015615258 0.0015153063 0.0040577209 -0.00088844965 -9.27504 0 486162 -9.27504 -9.27504 4.448105e-06 -0.00012591938 -0.00010848266 0.00024774636 -9.27504 0 Loop time of 1.98996 on 1 procs for 655 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 = -9.27464483605 -9.27504000323 -9.27504000323 Force two-norm initial, final = 0.0718731 8.19027e-07 Force max component initial, final = 0.0696807 6.5671e-07 Final line search alpha, max atom move = 1 6.5671e-07 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8451 | 1.8451 | 1.8451 | 0.0 | 92.72 Neigh | 0.026074 | 0.026074 | 0.026074 | 0.0 | 1.31 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 2.35 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.07104 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 24 Dangerous builds = 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 : 486162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486162 -9.2795169 -9.2795169 -8.9005336 2.2823099 -3.3508721 -25.633039 -9.2795169 0 486200 -9.2798849 -9.2798849 -0.69230766 -2.201421 0.63688039 -0.51238233 -9.2798849 0 486300 -9.2799105 -9.2799105 -0.1156874 0.058303386 -0.24137791 -0.16398769 -9.2799105 0 486400 -9.2799106 -9.2799106 0.03556238 0.054644231 0.022512923 0.029529986 -9.2799106 0 486500 -9.2799107 -9.2799107 0.0027439619 0.0037203932 0.0032729225 0.0012385701 -9.2799107 0 486600 -9.2799107 -9.2799107 -0.00027454191 -0.00069415894 -0.00058504219 0.0004555754 -9.2799107 0 486645 -9.2799107 -9.2799107 -6.3495767e-05 -0.0001258089 9.8532452e-05 -0.00016321086 -9.2799107 0 Loop time of 1.21472 on 1 procs for 483 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27951693601 -9.27991065159 -9.27991065159 Force two-norm initial, final = 0.0703246 8.74284e-07 Force max component initial, final = 0.0679162 4.32458e-07 Final line search alpha, max atom move = 1 4.32458e-07 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 93.10 Neigh | 0.028266 | 0.028266 | 0.028266 | 0.0 | 2.33 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 1.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.04099 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 486645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486645 -9.2839953 -9.2839953 -7.7365764 3.0048172 -3.3378612 -22.876685 -9.2839953 0 486700 -9.284287 -9.284287 -1.0557634 -2.1430738 1.6630003 -2.6872166 -9.284287 0 486800 -9.2843051 -9.2843051 -0.32116501 -0.3470315 -0.17600585 -0.44045769 -9.2843051 0 486900 -9.284308 -9.284308 -0.21399827 -0.19710827 -0.12577601 -0.31911053 -9.284308 0 487000 -9.2843105 -9.2843105 -0.00029768763 0.073806811 -6.471381e-05 -0.07463516 -9.2843105 0 487100 -9.2843118 -9.2843118 -0.0066040465 -0.056431375 0.022424933 0.014194303 -9.2843118 0 487200 -9.2843118 -9.2843118 -0.00011260028 -0.0010724414 -0.0023279613 0.0030626018 -9.2843118 0 487300 -9.2843118 -9.2843118 -0.0018316458 0.0016828442 -0.0098489625 0.0026711809 -9.2843118 0 487400 -9.2843118 -9.2843118 7.7864031e-07 1.881389e-06 6.9291869e-05 -6.8837337e-05 -9.2843118 0 487500 -9.2843118 -9.2843118 3.8651112e-05 0.00011654637 -1.7403188e-05 1.6810152e-05 -9.2843118 0 487585 -9.2843118 -9.2843118 5.3713983e-06 7.0205816e-06 9.8405904e-06 -7.4697714e-07 -9.2843118 0 Loop time of 2.27922 on 1 procs for 940 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28399525119 -9.28431183536 -9.28431183536 Force two-norm initial, final = 0.0631659 3.57627e-08 Force max component initial, final = 0.0605895 2.60567e-08 Final line search alpha, max atom move = 1 2.60567e-08 Iterations, force evaluations = 940 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.122 | 2.122 | 2.122 | 0.0 | 93.10 Neigh | 0.0060956 | 0.0060956 | 0.0060956 | 0.0 | 0.27 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 1.18 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.1228 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 487585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487585 -9.2872812 -9.2872812 -6.2017529 1.9274114 -3.1621209 -17.370549 -9.2872812 0 487600 -9.2874278 -9.2874278 -0.77282151 -1.2012414 -4.9983077 3.8810845 -9.2874278 0 487700 -9.2874539 -9.2874539 0.16696617 0.35434178 0.37372001 -0.22716327 -9.2874539 0 487800 -9.2874542 -9.2874542 0.0058011728 0.0028936891 0.013178224 0.0013316053 -9.2874542 0 487900 -9.2874542 -9.2874542 0.0010095063 0.0017530609 0.00044024383 0.00083521413 -9.2874542 0 487950 -9.2874542 -9.2874542 1.2457314e-05 4.3801406e-05 -2.4767125e-05 1.833766e-05 -9.2874542 0 Loop time of 1.64093 on 1 procs for 365 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28728117811 -9.28745420954 -9.28745420954 Force two-norm initial, final = 0.0480453 4.71643e-07 Force max component initial, final = 0.0459912 1.15927e-07 Final line search alpha, max atom move = 0.5 5.79635e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 92.59 Neigh | 0.0056632 | 0.0056632 | 0.0056632 | 0.0 | 0.35 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 1.62 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.03 Other | | 0.08866 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 487950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487950 -9.2885964 -9.2885964 -1.7362546 2.5116695 -2.2678696 -5.4525638 -9.2885964 0 488000 -9.2886161 -9.2886161 0.25989285 0.13446923 0.49738696 0.14782236 -9.2886161 0 488100 -9.2886165 -9.2886165 0.026578681 0.035529569 0.019975373 0.0242311 -9.2886165 0 488200 -9.2886166 -9.2886166 0.023417433 0.046242304 0.033779834 -0.0097698372 -9.2886166 0 488300 -9.2886167 -9.2886167 0.020880023 0.02979038 0.02747002 0.0053796703 -9.2886167 0 488400 -9.2886168 -9.2886168 -0.0034035597 0.0057068984 -0.0085189855 -0.0073985919 -9.2886168 0 488500 -9.2886168 -9.2886168 -0.0057327027 -0.0088942624 -0.0090764488 0.00077260297 -9.2886168 0 488600 -9.2886168 -9.2886168 0.00044190894 -0.00060899756 0.00024162374 0.0016931006 -9.2886168 0 488690 -9.2886168 -9.2886168 -2.52363e-05 -0.00014349243 6.6978247e-05 8.0528296e-07 -9.2886168 0 Loop time of 2.60889 on 1 procs for 740 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28859640542 -9.28861678215 -9.28861678215 Force two-norm initial, final = 0.0173592 4.21203e-07 Force max component initial, final = 0.0144329 3.79763e-07 Final line search alpha, max atom move = 1 3.79763e-07 Iterations, force evaluations = 740 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2961 | 2.2961 | 2.2961 | 0.0 | 88.01 Neigh | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.08 Comm | 0.046418 | 0.046418 | 0.046418 | 0.0 | 1.78 Output | 0.014482 | 0.014482 | 0.014482 | 0.0 | 0.56 Modify | 0.034645 | 0.034645 | 0.034645 | 0.0 | 1.33 Other | | 0.215 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 488690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488690 -9.2873163 -9.2873163 2.5224949 1.4405611 -1.0182103 7.1451337 -9.2873163 0 488700 -9.2873386 -9.2873386 -1.410674 -0.073190376 -0.1727044 -3.9861271 -9.2873386 0 488800 -9.2873446 -9.2873446 0.028452234 0.020537856 0.025585794 0.039233054 -9.2873446 0 488900 -9.2873447 -9.2873447 -0.022857203 -0.073562372 -0.010336918 0.015327681 -9.2873447 0 489000 -9.2873447 -9.2873447 -0.013513054 0.01072382 -0.018603328 -0.032659656 -9.2873447 0 489100 -9.2873447 -9.2873447 0.00015451065 0.00079270802 -0.001326378 0.00099720187 -9.2873447 0 489200 -9.2873447 -9.2873447 7.223502e-05 -6.8200954e-05 0.00013769984 0.00014720617 -9.2873447 0 489247 -9.2873447 -9.2873447 -2.7914577e-05 -2.8908896e-06 -2.6790995e-05 -5.4061847e-05 -9.2873447 0 Loop time of 1.50889 on 1 procs for 557 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28731628002 -9.28734471214 -9.28734471214 Force two-norm initial, final = 0.0199406 2.23065e-07 Force max component initial, final = 0.0189118 1.43089e-07 Final line search alpha, max atom move = 1 1.43089e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3762 | 1.3762 | 1.3762 | 0.0 | 91.21 Neigh | 0.0034406 | 0.0034406 | 0.0034406 | 0.0 | 0.23 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 2.08 Output | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.10 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.06 Other | | 0.09533 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 489247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489247 -9.2836178 -9.2836178 7.3347894 0.52544157 1.0217078 20.457219 -9.2836178 0 489300 -9.2838316 -9.2838316 -0.83355539 0.11470779 -0.45328261 -2.1620913 -9.2838316 0 489400 -9.2838368 -9.2838368 0.13853904 0.11629683 0.10793571 0.19138459 -9.2838368 0 489500 -9.283837 -9.283837 0.017230803 0.074785377 -0.062407675 0.039314706 -9.283837 0 489600 -9.2838372 -9.2838372 0.01733565 -0.28805669 0.043798232 0.29626541 -9.2838372 0 489700 -9.2838373 -9.2838373 0.0071617634 0.017606116 -0.01528083 0.019160004 -9.2838373 0 489800 -9.2838373 -9.2838373 -0.0079436617 -0.0088335642 0.0026387433 -0.017636164 -9.2838373 0 489900 -9.2838373 -9.2838373 0.0036365993 0.0076775649 2.896185e-05 0.0032032712 -9.2838373 0 490000 -9.2838373 -9.2838373 -0.0023762379 -0.0027443067 -0.0030966208 -0.0012877861 -9.2838373 0 490100 -9.2838373 -9.2838373 -0.00021225676 -0.00033135738 -0.00032148469 1.6071788e-05 -9.2838373 0 490178 -9.2838373 -9.2838373 -0.00017242249 -3.2413609e-05 -5.7657587e-05 -0.00042719627 -9.2838373 0 Loop time of 2.55473 on 1 procs for 931 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 = -9.28361783885 -9.28383734487 -9.28383734487 Force two-norm initial, final = 0.0555738 1.18623e-06 Force max component initial, final = 0.0541515 1.13076e-06 Final line search alpha, max atom move = 1 1.13076e-06 Iterations, force evaluations = 931 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4262 | 2.4262 | 2.4262 | 0.0 | 94.97 Neigh | 0.0045757 | 0.0045757 | 0.0045757 | 0.0 | 0.18 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 1.01 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.09707 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 490178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490178 -9.2783944 -9.2783944 10.593402 0.17380712 1.2947073 30.31169 -9.2783944 0 490200 -9.2787986 -9.2787986 0.35375648 0.55233022 0.34060323 0.16833598 -9.2787986 0 490300 -9.278852 -9.278852 0.0095528754 -0.045491141 -0.065091848 0.13924162 -9.278852 0 490400 -9.2788523 -9.2788523 -0.069862563 -0.038856104 -0.078837803 -0.091893783 -9.2788523 0 490500 -9.2788523 -9.2788523 -0.061067156 -0.08416295 -0.08407601 -0.014962509 -9.2788523 0 490600 -9.2788524 -9.2788524 -0.026442315 -0.022969888 -0.01876588 -0.037591177 -9.2788524 0 490700 -9.2788524 -9.2788524 0.00051647534 -0.00015793052 -0.00062283805 0.0023301946 -9.2788524 0 490769 -9.2788524 -9.2788524 1.6736785e-06 -9.2601018e-06 -1.1843164e-05 2.6124301e-05 -9.2788524 0 Loop time of 2.17256 on 1 procs for 591 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 = -9.27839435093 -9.2788523633 -9.2788523633 Force two-norm initial, final = 0.0822806 8.05692e-08 Force max component initial, final = 0.0802584 6.91667e-08 Final line search alpha, max atom move = 1 6.91667e-08 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0665 | 2.0665 | 2.0665 | 0.0 | 95.12 Neigh | 0.010205 | 0.010205 | 0.010205 | 0.0 | 0.47 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 1.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.06179 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 490769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490769 -9.2725886 -9.2725886 11.278324 -1.5841189 0.91071174 34.50838 -9.2725886 0 490800 -9.2731466 -9.2731466 -0.4756991 -0.53234222 -0.39086006 -0.50389501 -9.2731466 0 490900 -9.2731868 -9.2731868 0.09971394 0.11793941 0.24801964 -0.066817235 -9.2731868 0 491000 -9.2731877 -9.2731877 -0.051114108 -0.063793954 -0.22817745 0.13862908 -9.2731877 0 491100 -9.2731883 -9.2731883 -0.031743953 -0.0093338875 0.057467673 -0.14336564 -9.2731883 0 491200 -9.273189 -9.273189 0.00077642228 -0.011471546 0.0098602672 0.0039405458 -9.273189 0 491300 -9.273189 -9.273189 -6.9483758e-05 -0.00022034164 0.00021309226 -0.0002012019 -9.273189 0 491400 -9.273189 -9.273189 -8.6849416e-05 -3.782152e-05 -7.9026703e-05 -0.00014370002 -9.273189 0 491436 -9.273189 -9.273189 -2.338774e-06 2.9114429e-06 -7.9654588e-06 -1.9623062e-06 -9.273189 0 Loop time of 1.77186 on 1 procs for 667 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27258864046 -9.27318897269 -9.27318897269 Force two-norm initial, final = 0.0937793 2.3787e-08 Force max component initial, final = 0.0914057 2.1107e-08 Final line search alpha, max atom move = 1 2.1107e-08 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 94.42 Neigh | 0.007736 | 0.007736 | 0.007736 | 0.0 | 0.44 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 1.03 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.04 Other | | 0.07209 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 491436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491436 -9.2668896 -9.2668896 12.411623 -1.3887078 2.1086582 36.51492 -9.2668896 0 491500 -9.2675116 -9.2675116 -0.091934914 -0.3748185 0.6396332 -0.54061944 -9.2675116 0 491600 -9.2675301 -9.2675301 -0.045885153 0.0088307328 -0.037930672 -0.10855552 -9.2675301 0 491700 -9.2675304 -9.2675304 -0.032811165 -0.14379889 -0.016169345 0.061534745 -9.2675304 0 491800 -9.2675306 -9.2675306 -0.0092945081 -0.0044624968 -0.012473494 -0.010947533 -9.2675306 0 491900 -9.2675306 -9.2675306 0.0011690033 0.010454264 -0.0085971283 0.0016498741 -9.2675306 0 492000 -9.2675306 -9.2675306 -0.00049143434 -0.00082176369 -0.00035314472 -0.00029939461 -9.2675306 0 492061 -9.2675306 -9.2675306 2.3632397e-05 4.0652775e-05 0.0001175387 -8.7294279e-05 -9.2675306 0 Loop time of 1.53758 on 1 procs for 625 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26688957692 -9.26753061536 -9.26753061536 Force two-norm initial, final = 0.0992248 4.05763e-07 Force max component initial, final = 0.0967638 3.11608e-07 Final line search alpha, max atom move = 1 3.11608e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 94.59 Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.84 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 1.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.05167 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492061 -9.2650388 -9.2650388 4.5534243 1.3762729 -1.5888938 13.872894 -9.2650388 0 492100 -9.2651307 -9.2651307 -0.76871441 -1.0583084 -0.51856224 -0.72927264 -9.2651307 0 492200 -9.2651407 -9.2651407 0.0043223751 0.066110256 0.12037504 -0.17351818 -9.2651407 0 492300 -9.2651409 -9.2651409 0.010089054 0.010953733 -0.0022425073 0.021555937 -9.2651409 0 492400 -9.2651409 -9.2651409 -0.050621375 -0.04492377 -0.025625233 -0.081315122 -9.2651409 0 492484 -9.2651409 -9.2651409 0.0002057979 0.00047408561 0.00053617755 -0.00039286945 -9.2651409 0 Loop time of 1.15477 on 1 procs for 423 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26503883536 -9.26514091902 -9.26514091902 Force two-norm initial, final = 0.0380972 2.31579e-06 Force max component initial, final = 0.0367813 1.42189e-06 Final line search alpha, max atom move = 1 1.42189e-06 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 94.55 Neigh | 0.0036695 | 0.0036695 | 0.0036695 | 0.0 | 0.32 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 0.99 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.04727 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 492484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492484 -9.2592808 -9.2592808 11.194078 -2.8238147 1.2976073 35.108442 -9.2592808 0 492500 -9.2597685 -9.2597685 -0.3229852 2.3205638 -2.500828 -0.78869144 -9.2597685 0 492600 -9.2598531 -9.2598531 0.001394825 0.013827084 -0.019187712 0.0095451033 -9.2598531 0 492700 -9.2598534 -9.2598534 0.11442652 -0.02090767 0.20468307 0.15950417 -9.2598534 0 492800 -9.2598535 -9.2598535 -3.1170095e-05 -0.00019463067 0.00036958984 -0.00026846946 -9.2598535 0 492886 -9.2598535 -9.2598535 -1.5345831e-06 1.0757116e-05 2.2479542e-05 -3.7840407e-05 -9.2598535 0 Loop time of 0.996762 on 1 procs for 402 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25928082787 -9.25985345786 -9.25985345786 Force two-norm initial, final = 0.09553 2.95237e-07 Force max component initial, final = 0.0931012 1.00343e-07 Final line search alpha, max atom move = 0.5 5.01713e-08 Iterations, force evaluations = 402 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94061 | 0.94061 | 0.94061 | 0.0 | 94.37 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 1.06 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 1.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.04 Other | | 0.03346 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492886 -9.254809 -9.254809 10.382497 -2.4981648 1.6585258 31.987129 -9.254809 0 492900 -9.2551789 -9.2551789 0.063632605 -2.0597815 -1.212467 3.4631464 -9.2551789 0 493000 -9.2552668 -9.2552668 -0.094086092 -0.27103748 0.04454287 -0.055763663 -9.2552668 0 493100 -9.255268 -9.255268 -0.11451903 -0.1829298 -0.2566 0.095972693 -9.255268 0 493200 -9.255269 -9.255269 -0.05188687 -0.16433455 -0.019678575 0.028352513 -9.255269 0 493300 -9.2552697 -9.2552697 -0.020027816 0.050917749 -0.0194693 -0.091531897 -9.2552697 0 493400 -9.2552697 -9.2552697 -0.007012191 -0.010241706 0.00021691019 -0.011011777 -9.2552697 0 493500 -9.2552697 -9.2552697 -1.6082649e-05 -5.5467147e-05 -3.1776617e-06 1.0396861e-05 -9.2552697 0 493514 -9.2552697 -9.2552697 -1.6479801e-05 -1.7374425e-05 -2.8192793e-05 -3.8721837e-06 -9.2552697 0 Loop time of 1.77044 on 1 procs for 628 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 = -9.25480903564 -9.2552696862 -9.2552696862 Force two-norm initial, final = 0.086997 9.0468e-08 Force max component initial, final = 0.0848637 7.48258e-08 Final line search alpha, max atom move = 1 7.48258e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 92.61 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 1.26 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 1.01 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.04 Other | | 0.08969 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493514 -9.2510914 -9.2510914 8.4594745 -2.2298303 1.1523988 26.455855 -9.2510914 0 493600 -9.2514064 -9.2514064 -0.0056018503 -0.492278 0.41694625 0.058526206 -9.2514064 0 493700 -9.2514153 -9.2514153 -0.12546403 -0.11514696 -0.44119713 0.179952 -9.2514153 0 493800 -9.2514166 -9.2514166 0.1397339 0.1347613 0.16691411 0.1175263 -9.2514166 0 493900 -9.2514174 -9.2514174 -0.028065647 -0.021775665 -0.018814325 -0.043606951 -9.2514174 0 494000 -9.2514174 -9.2514174 -0.0023981913 -0.0020168773 -0.00095598946 -0.004221707 -9.2514174 0 494100 -9.2514174 -9.2514174 -0.0035326442 -0.006540951 -0.0083576355 0.004300654 -9.2514174 0 494200 -9.2514174 -9.2514174 -8.1237424e-05 -0.00021313711 -7.9143783e-05 4.8568616e-05 -9.2514174 0 494220 -9.2514174 -9.2514174 -2.5760729e-07 -1.3671739e-05 1.1106046e-05 1.7928719e-06 -9.2514174 0 Loop time of 1.81447 on 1 procs for 706 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25109139632 -9.25141744625 -9.25141744625 Force two-norm initial, final = 0.0720213 3.58881e-07 Force max component initial, final = 0.0702195 7.3586e-08 Final line search alpha, max atom move = 0.5 3.6793e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 93.09 Neigh | 0.0026231 | 0.0026231 | 0.0026231 | 0.0 | 0.14 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 1.06 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.1026 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494220 -9.2480753 -9.2480753 6.8362778 -1.9584251 0.94014136 21.527117 -9.2480753 0 494300 -9.2482899 -9.2482899 -0.27385453 -0.29360345 0.011089711 -0.53904985 -9.2482899 0 494400 -9.2482932 -9.2482932 -0.0081143289 -0.15576626 -0.033132453 0.16455572 -9.2482932 0 494500 -9.2482933 -9.2482933 0.0018833958 0.002076858 0.00026621224 0.0033071172 -9.2482933 0 494600 -9.2482933 -9.2482933 -0.00044184446 -0.00081642264 -0.00022031766 -0.00028879309 -9.2482933 0 494700 -9.2482933 -9.2482933 -0.00012544681 -0.00027642058 -8.0859042e-05 -1.9060802e-05 -9.2482933 0 494718 -9.2482933 -9.2482933 -6.2565764e-05 1.6785426e-05 -8.7846069e-05 -0.00011663665 -9.2482933 0 Loop time of 1.22649 on 1 procs for 498 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24807532422 -9.24829327077 -9.24829327077 Force two-norm initial, final = 0.058635 4.48456e-07 Force max component initial, final = 0.0571587 3.09692e-07 Final line search alpha, max atom move = 1 3.09692e-07 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 94.57 Neigh | 0.0078804 | 0.0078804 | 0.0078804 | 0.0 | 0.64 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 1.15 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.04399 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 494718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494718 -9.2457817 -9.2457817 4.5904543 -2.0892624 0.27003787 15.590587 -9.2457817 0 494800 -9.2459032 -9.2459032 0.012447673 0.21618077 0.29168041 -0.47051817 -9.2459032 0 494900 -9.2459041 -9.2459041 -0.0059140168 0.0028578909 -0.01223312 -0.0083668218 -9.2459041 0 495000 -9.2459041 -9.2459041 -0.0041937965 -0.0080443971 0.0011608187 -0.0056978112 -9.2459041 0 495100 -9.2459041 -9.2459041 0.0075062849 0.0017005946 0.018444863 0.0023733969 -9.2459041 0 495200 -9.2459041 -9.2459041 -0.0014728733 -0.001574107 -0.0016383949 -0.0012061181 -9.2459041 0 495300 -9.2459041 -9.2459041 2.913591e-05 5.1402724e-05 6.6315793e-07 3.5341849e-05 -9.2459041 0 495400 -9.2459041 -9.2459041 -5.2364897e-08 -1.8378324e-07 1.7353557e-07 -1.4684701e-07 -9.2459041 0 495424 -9.2459041 -9.2459041 -4.7609348e-10 7.181758e-09 4.2733028e-10 -9.0373687e-09 -9.2459041 0 Loop time of 2.55639 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 = -9.24578167614 -9.24590409999 -9.24590409999 Force two-norm initial, final = 0.0427052 3.58174e-10 Force max component initial, final = 0.0414088 7.18447e-11 Final line search alpha, max atom move = 0.5 3.59223e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.414 | 2.414 | 2.414 | 0.0 | 94.43 Neigh | 0.0056143 | 0.0056143 | 0.0056143 | 0.0 | 0.22 Comm | 0.059218 | 0.059218 | 0.059218 | 0.0 | 2.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.03 Other | | 0.0767 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495424 -9.2441599 -9.2441599 3.6612982 -1.1563006 0.48232775 11.657867 -9.2441599 0 495500 -9.2442236 -9.2442236 0.36212137 0.30681301 0.54388593 0.23566516 -9.2442236 0 495600 -9.2442253 -9.2442253 -0.041678867 -0.042771552 0.017388274 -0.099653324 -9.2442253 0 495700 -9.2442254 -9.2442254 -0.096447108 -0.069857082 -0.11265427 -0.10682997 -9.2442254 0 495800 -9.2442256 -9.2442256 0.020354517 0.047931475 0.0066638 0.0064682757 -9.2442256 0 495900 -9.2442256 -9.2442256 0.00027733995 0.0007954621 0.00010201021 -6.545247e-05 -9.2442256 0 495991 -9.2442256 -9.2442256 3.5364635e-05 -0.00042031103 0.00027346407 0.00025294087 -9.2442256 0 Loop time of 1.39135 on 1 procs for 567 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24415990215 -9.24422557166 -9.24422557166 Force two-norm initial, final = 0.0317763 1.49809e-06 Force max component initial, final = 0.0309702 1.1168e-06 Final line search alpha, max atom move = 1 1.1168e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 92.89 Neigh | 0.0038967 | 0.0038967 | 0.0038967 | 0.0 | 0.28 Comm | 0.031546 | 0.031546 | 0.031546 | 0.0 | 2.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.0628 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495991 -9.2432056 -9.2432056 2.156743 -0.68714939 0.2735453 6.8838331 -9.2432056 0 496000 -9.2432221 -9.2432221 0.060148831 1.5575554 -3.0664887 1.6893798 -9.2432221 0 496100 -9.2432289 -9.2432289 0.010829739 0.00098654003 0.012495774 0.019006902 -9.2432289 0 496200 -9.2432289 -9.2432289 -0.0044284797 0.00059328168 -0.020281117 0.0064023963 -9.2432289 0 496300 -9.2432289 -9.2432289 -0.00011837245 0.00010159088 0.0002241008 -0.00068080904 -9.2432289 0 496346 -9.2432289 -9.2432289 -2.8346637e-08 -3.1317462e-06 1.8478711e-06 1.1988352e-06 -9.2432289 0 Loop time of 1.17774 on 1 procs for 355 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24320562382 -9.24322889704 -9.24322889704 Force two-norm initial, final = 0.0187638 2.17115e-07 Force max component initial, final = 0.0182907 4.18135e-08 Final line search alpha, max atom move = 0.5 2.09068e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 95.47 Neigh | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.19 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 1.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.03 Other | | 0.0294 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 496346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496346 -9.242899 -9.242899 0.70310073 -0.20743329 0.071802048 2.2449334 -9.242899 0 496400 -9.2429015 -9.2429015 0.037253452 0.064597976 0.017631655 0.029530725 -9.2429015 0 496500 -9.2429016 -9.2429016 -0.0021659532 -0.0021869051 -0.0020450165 -0.0022659379 -9.2429016 0 496600 -9.2429016 -9.2429016 0.00096152086 -0.00035649396 0.0021628354 0.0010782211 -9.2429016 0 496700 -9.2429016 -9.2429016 -3.8858953e-07 -3.5523705e-07 -5.5296575e-07 -2.575658e-07 -9.2429016 0 496709 -9.2429016 -9.2429016 -2.2931473e-06 -4.6717973e-06 -1.7671973e-06 -4.4044728e-07 -9.2429016 0 Loop time of 0.978557 on 1 procs for 363 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 = -9.2428990303 -9.24290155385 -9.24290155385 Force two-norm initial, final = 0.00611392 4.23683e-08 Force max component initial, final = 0.00596553 1.2415e-08 Final line search alpha, max atom move = 0.5 6.20748e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93005 | 0.93005 | 0.93005 | 0.0 | 95.04 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.11 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 1.46 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.05 Other | | 0.03266 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496709 -9.2432365 -9.2432365 -0.70806741 0.2634161 -0.12301659 -2.2646017 -9.2432365 0 496800 -9.2432391 -9.2432391 -0.010661353 -0.022463736 -0.0050267156 -0.0044936066 -9.2432391 0 496900 -9.2432391 -9.2432391 -0.0001961901 -0.00024492594 0.001627758 -0.0019714023 -9.2432391 0 497000 -9.2432391 -9.2432391 0.00074069715 0.00038627471 0.00056577635 0.0012700404 -9.2432391 0 497066 -9.2432391 -9.2432391 8.9859824e-05 -1.2868737e-05 0.0002322151 5.0233105e-05 -9.2432391 0 Loop time of 0.945258 on 1 procs for 357 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24323648472 -9.24323908341 -9.24323908341 Force two-norm initial, final = 0.00618656 6.33541e-07 Force max component initial, final = 0.006018 6.17074e-07 Final line search alpha, max atom move = 1 6.17074e-07 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90335 | 0.90335 | 0.90335 | 0.0 | 95.57 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Comm | 0.0097287 | 0.0097287 | 0.0097287 | 0.0 | 1.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.03095 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497066 -9.2442228 -9.2442228 -2.0863592 0.71009813 -0.31226912 -6.6569066 -9.2442228 0 497100 -9.2442447 -9.2442447 0.02723349 -0.11196071 0.2514057 -0.057744522 -9.2442447 0 497200 -9.2442456 -9.2442456 -0.023375034 -0.17239487 0.041127339 0.06114243 -9.2442456 0 497300 -9.2442457 -9.2442457 -0.010329354 0.0064680507 -0.020017803 -0.017438309 -9.2442457 0 497400 -9.2442457 -9.2442457 0.0082705485 -0.0059369884 0.00048774497 0.030260889 -9.2442457 0 497500 -9.2442458 -9.2442458 -0.0001820987 -0.00048774683 -0.00032745337 0.00026890411 -9.2442458 0 497596 -9.2442458 -9.2442458 9.4693956e-05 6.7502212e-05 9.334262e-05 0.00012323704 -9.2442458 0 Loop time of 1.48958 on 1 procs for 530 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24422282372 -9.24424575333 -9.24424575333 Force two-norm initial, final = 0.0181619 4.5463e-07 Force max component initial, final = 0.0176896 3.27481e-07 Final line search alpha, max atom move = 1 3.27481e-07 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 95.52 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 1.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.04 Other | | 0.04992 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497596 -9.2458707 -9.2458707 -3.4400302 1.117657 -0.49748442 -10.940263 -9.2458707 0 497600 -9.2459044 -9.2459044 -4.4347314 -4.995717 4.7591732 -13.06765 -9.2459044 0 497700 -9.2459315 -9.2459315 -0.50955419 -0.78950114 -0.14764036 -0.59152108 -9.2459315 0 497800 -9.2459335 -9.2459335 0.045647283 0.19325951 -0.30517944 0.24886178 -9.2459335 0 497900 -9.2459338 -9.2459338 -0.011801803 -0.043075203 0.022656738 -0.014986944 -9.2459338 0 498000 -9.2459339 -9.2459339 -0.0020241995 0.050456132 -0.063164822 0.0066360911 -9.2459339 0 498100 -9.2459339 -9.2459339 0.013120757 0.03290449 -0.00086666619 0.0073244468 -9.2459339 0 498200 -9.2459339 -9.2459339 -0.00011467801 -1.1749459e-05 -0.0002433462 -8.8938384e-05 -9.2459339 0 498300 -9.2459339 -9.2459339 -8.564781e-07 2.4646948e-05 -1.0216469e-05 -1.6999913e-05 -9.2459339 0 498301 -9.2459339 -9.2459339 -8.564781e-07 2.4646948e-05 -1.0216469e-05 -1.6999913e-05 -9.2459339 0 Loop time of 1.78122 on 1 procs for 705 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24587067875 -9.24593387147 -9.24593387147 Force two-norm initial, final = 0.0298332 9.82554e-08 Force max component initial, final = 0.0290688 6.54757e-08 Final line search alpha, max atom move = 0.5 3.27378e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6797 | 1.6797 | 1.6797 | 0.0 | 94.30 Neigh | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.12 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 1.12 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.07849 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498301 -9.2481984 -9.2481984 -4.7727917 1.4698175 -0.67791264 -15.11028 -9.2481984 0 498400 -9.248318 -9.248318 -0.036581018 0.20529954 -0.23301785 -0.082024746 -9.248318 0 498500 -9.2483203 -9.2483203 0.068938852 0.18937918 0.012171115 0.005266255 -9.2483203 0 498600 -9.2483212 -9.2483212 -0.068195243 -0.012759734 -0.049957535 -0.14186846 -9.2483212 0 498700 -9.2483215 -9.2483215 -0.02564846 0.0065324801 -0.03926633 -0.04421153 -9.2483215 0 498800 -9.2483215 -9.2483215 -0.0014578637 -0.014590977 0.0068762199 0.0033411661 -9.2483215 0 498900 -9.2483215 -9.2483215 0.0021729393 0.0035011799 0.0021068224 0.00091081558 -9.2483215 0 499000 -9.2483215 -9.2483215 -0.00074987712 -2.1059392e-05 -0.0011459948 -0.0010825771 -9.2483215 0 499100 -9.2483215 -9.2483215 -0.00038926703 -0.00086783243 -0.00051951735 0.00021954868 -9.2483215 0 499200 -9.2483215 -9.2483215 9.8122875e-05 0.00027094074 0.00015727211 -0.00013384422 -9.2483215 0 499237 -9.2483215 -9.2483215 5.0658443e-05 4.6558092e-05 2.4725687e-05 8.0691549e-05 -9.2483215 0 Loop time of 2.49909 on 1 procs for 936 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24819838931 -9.24832146428 -9.24832146428 Force two-norm initial, final = 0.0411845 2.56761e-07 Force max component initial, final = 0.0401418 2.14364e-07 Final line search alpha, max atom move = 1 2.14364e-07 Iterations, force evaluations = 936 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3808 | 2.3808 | 2.3808 | 0.0 | 95.27 Neigh | 0.0044084 | 0.0044084 | 0.0044084 | 0.0 | 0.18 Comm | 0.028284 | 0.028284 | 0.028284 | 0.0 | 1.13 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.04 Other | | 0.08437 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 499237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499237 -9.2512366 -9.2512366 -5.4651215 2.5321693 -0.70688633 -18.220647 -9.2512366 0 499300 -9.2514246 -9.2514246 -0.67121029 -0.64812575 -2.1658285 0.8003234 -9.2514246 0 499400 -9.2514281 -9.2514281 -0.11048179 -0.18726613 -0.19540955 0.051230299 -9.2514281 0 499500 -9.2514283 -9.2514283 -0.067219504 -0.0050518352 -0.060685013 -0.13592166 -9.2514283 0 499600 -9.2514284 -9.2514284 0.0059748842 0.0097651707 0.0029163151 0.0052431668 -9.2514284 0 499700 -9.2514284 -9.2514284 0.0021174039 -0.00079599791 -0.0034213218 0.010569531 -9.2514284 0 499800 -9.2514284 -9.2514284 0.0006052992 -0.0072730001 0.0095365969 -0.00044769922 -9.2514284 0 499900 -9.2514284 -9.2514284 1.7445379e-05 8.9514503e-05 -4.3050888e-05 5.8725212e-06 -9.2514284 0 499918 -9.2514284 -9.2514284 3.2659875e-05 1.2666002e-05 4.8393459e-05 3.6920166e-05 -9.2514284 0 Loop time of 2.46191 on 1 procs for 681 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 = -9.2512366348 -9.2514283656 -9.2514283656 Force two-norm initial, final = 0.0499558 1.68367e-07 Force max component initial, final = 0.048393 1.28498e-07 Final line search alpha, max atom move = 1 1.28498e-07 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3295 | 2.3295 | 2.3295 | 0.0 | 94.62 Neigh | 0.0056212 | 0.0056212 | 0.0056212 | 0.0 | 0.23 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 1.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.09369 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 499918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499918 -9.2549998 -9.2549998 -7.3553776 1.8975833 -1.0161224 -22.947594 -9.2549998 0 500000 -9.2552865 -9.2552865 0.64167187 1.1421581 0.63264755 0.15020995 -9.2552865 0 500100 -9.2552958 -9.2552958 0.17166253 0.15917171 0.1531197 0.20269619 -9.2552958 0 500200 -9.2552961 -9.2552961 -0.0067777794 0.11618127 -0.0617591 -0.074755509 -9.2552961 0 500300 -9.2552962 -9.2552962 0.031279673 0.050509458 0.043722666 -0.00039310476 -9.2552962 0 500400 -9.2552963 -9.2552963 -0.0011196445 -0.00089808357 0.014878169 -0.017339019 -9.2552963 0 500500 -9.2552963 -9.2552963 -0.00082372987 -0.00087326234 -0.0008085411 -0.00078938617 -9.2552963 0 500576 -9.2552963 -9.2552963 0.000310955 0.00094024099 0.00028037683 -0.00028775283 -9.2552963 0 Loop time of 1.64035 on 1 procs for 658 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25499976872 -9.25529626318 -9.25529626318 Force two-norm initial, final = 0.0624629 2.80318e-06 Force max component initial, final = 0.0609302 2.49547e-06 Final line search alpha, max atom move = 1 2.49547e-06 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 94.41 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 0.85 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 1.11 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.05858 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 500576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500576 -9.2594813 -9.2594813 -8.221672 2.5347603 -0.9332186 -26.266558 -9.2594813 0 500600 -9.2598353 -9.2598353 -0.13487425 0.30595572 -0.62935915 -0.081219314 -9.2598353 0 500700 -9.2598779 -9.2598779 0.095608718 0.19371158 -0.043706397 0.13682097 -9.2598779 0 500800 -9.2598788 -9.2598788 0.026354591 0.2055115 -0.07799095 -0.048456777 -9.2598788 0 500900 -9.2598789 -9.2598789 0.0094320737 -0.039457046 0.052559357 0.01519391 -9.2598789 0 501000 -9.259879 -9.259879 -0.0047144977 -0.0077535882 -0.0037976276 -0.0025922771 -9.259879 0 501100 -9.259879 -9.259879 -0.00028457806 -0.00055104297 8.8797747e-05 -0.00039148897 -9.259879 0 501128 -9.259879 -9.259879 -2.2267823e-05 5.3707401e-05 -6.2035798e-05 -5.8475073e-05 -9.259879 0 Loop time of 1.36197 on 1 procs for 552 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25948133066 -9.25987896407 -9.25987896407 Force two-norm initial, final = 0.0715603 2.7725e-07 Force max component initial, final = 0.0697169 1.64595e-07 Final line search alpha, max atom move = 1 1.64595e-07 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 93.78 Neigh | 0.0094128 | 0.0094128 | 0.0094128 | 0.0 | 0.69 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 1.13 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.05906 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501128 -9.2646419 -9.2646419 -10.184644 0.85869378 -1.2663476 -30.146278 -9.2646419 0 501200 -9.2651466 -9.2651466 0.46586016 0.82190678 -0.1101852 0.68585891 -9.2651466 0 501300 -9.2651563 -9.2651563 -0.29286009 0.16118175 -0.42836016 -0.61140186 -9.2651563 0 501400 -9.2651585 -9.2651585 -0.18998099 -0.3151653 -0.44323941 0.18846175 -9.2651585 0 501500 -9.2651615 -9.2651615 -0.23865882 -0.3970638 -0.0073368709 -0.3115758 -9.2651615 0 501600 -9.2651618 -9.2651618 -0.058361896 -0.068709772 -0.039273429 -0.067102485 -9.2651618 0 501700 -9.2651618 -9.2651618 -0.0063218202 -0.0032606379 -0.0075512998 -0.0081535228 -9.2651618 0 501800 -9.2651618 -9.2651618 -0.00079611192 -0.0011003947 -0.00065500013 -0.00063294095 -9.2651618 0 501900 -9.2651618 -9.2651618 -9.397103e-05 -0.00025612853 -0.0001024035 7.6618938e-05 -9.2651618 0 502000 -9.2651618 -9.2651618 -6.2253392e-06 -2.5128201e-06 -1.5036612e-06 -1.4659536e-05 -9.2651618 0 502065 -9.2651618 -9.2651618 8.2265054e-08 9.2479769e-08 4.2462634e-08 1.1185276e-07 -9.2651618 0 Loop time of 3.09772 on 1 procs for 937 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 = -9.26464190538 -9.26516177769 -9.26516177769 Force two-norm initial, final = 0.0817454 6.86198e-10 Force max component initial, final = 0.0799814 2.96764e-10 Final line search alpha, max atom move = 1 2.96764e-10 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8564 | 2.8564 | 2.8564 | 0.0 | 92.21 Neigh | 0.0082593 | 0.0082593 | 0.0082593 | 0.0 | 0.27 Comm | 0.04203 | 0.04203 | 0.04203 | 0.0 | 1.36 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.03 Other | | 0.1898 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 502065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502065 -9.2703931 -9.2703931 -10.94257 0.32982016 -1.756575 -31.400954 -9.2703931 0 502100 -9.2709328 -9.2709328 -0.95204671 -0.34282748 -1.8429208 -0.67039186 -9.2709328 0 502200 -9.2709824 -9.2709824 0.058750729 -0.058783085 0.22657723 0.0084580402 -9.2709824 0 502300 -9.270983 -9.270983 0.067046954 0.16174379 -0.0033565022 0.042753573 -9.270983 0 502400 -9.2709834 -9.2709834 0.11653752 0.13312642 0.090703007 0.12578313 -9.2709834 0 502500 -9.2709835 -9.2709835 -0.03206391 -0.0031523849 -0.031711468 -0.061327878 -9.2709835 0 502600 -9.2709836 -9.2709836 0.0028477955 0.0030673333 0.002431917 0.0030441361 -9.2709836 0 502700 -9.2709836 -9.2709836 0.0021749858 0.0022963206 -3.1090769e-05 0.0042597275 -9.2709836 0 502776 -9.2709836 -9.2709836 4.6678122e-06 -0.0018634677 0.0017944743 8.2996791e-05 -9.2709836 0 Loop time of 1.62415 on 1 procs for 711 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 = -9.27039308259 -9.27098355127 -9.27098355127 Force two-norm initial, final = 0.0852558 6.89422e-06 Force max component initial, final = 0.0832693 4.9386e-06 Final line search alpha, max atom move = 1 4.9386e-06 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 94.51 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 0.70 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 1.20 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.05738 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 502776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502776 -9.2764018 -9.2764018 -9.8866671 1.793955 -1.0319999 -30.421956 -9.2764018 0 502800 -9.2769288 -9.2769288 5.6186355 2.5279621 9.8491572 4.4787873 -9.2769288 0 502900 -9.2769899 -9.2769899 -0.12116747 -0.25293488 -0.1531857 0.042618174 -9.2769899 0 503000 -9.2769938 -9.2769938 0.03427345 0.036108923 0.13014216 -0.063430736 -9.2769938 0 503100 -9.2769942 -9.2769942 0.033919196 0.18034939 -0.070165514 -0.0084262914 -9.2769942 0 503200 -9.2769942 -9.2769942 -0.00079091402 -0.0041793903 0.00059791817 0.0012087301 -9.2769942 0 503300 -9.2769942 -9.2769942 0.0020103336 -0.0062779016 0.0082622431 0.0040466593 -9.2769942 0 503400 -9.2769942 -9.2769942 0.00050838523 0.00030051811 0.00049538225 0.00072925534 -9.2769942 0 503414 -9.2769942 -9.2769942 -6.5911161e-05 0.00042553798 -0.0005710343 -5.2237163e-05 -9.2769942 0 Loop time of 1.53154 on 1 procs for 638 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27640176381 -9.27699424571 -9.27699424571 Force two-norm initial, final = 0.082737 1.90585e-06 Force max component initial, final = 0.080632 1.51286e-06 Final line search alpha, max atom move = 1 1.51286e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 93.06 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 0.74 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 1.87 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.06555 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 503414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503414 -9.2821428 -9.2821428 -10.123358 -0.77359787 -0.69280564 -28.903669 -9.2821428 0 503500 -9.2826119 -9.2826119 0.17347704 0.12760797 0.43273387 -0.03991073 -9.2826119 0 503600 -9.2826505 -9.2826505 0.21673631 0.36812122 0.52357124 -0.24148354 -9.2826505 0 503700 -9.2826527 -9.2826527 0.11483379 0.18890619 0.15397586 0.0016193311 -9.2826527 0 503800 -9.2826531 -9.2826531 -0.010758272 -0.013394676 -0.01617311 -0.0027070291 -9.2826531 0 503900 -9.2826532 -9.2826532 0.021749436 0.016765649 0.023360967 0.025121691 -9.2826532 0 504000 -9.2826532 -9.2826532 0.00034398676 0.0004275364 0.00032232461 0.00028209928 -9.2826532 0 504100 -9.2826532 -9.2826532 0.00053162438 0.00055768367 0.0009827571 5.4432391e-05 -9.2826532 0 504182 -9.2826532 -9.2826532 6.4355895e-06 7.7829976e-06 -3.6171991e-06 1.514097e-05 -9.2826532 0 Loop time of 1.89957 on 1 procs for 768 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28214279542 -9.28265315548 -9.28265315548 Force two-norm initial, final = 0.0784121 1.22735e-07 Force max component initial, final = 0.076571 4.01137e-08 Final line search alpha, max atom move = 1 4.01137e-08 Iterations, force evaluations = 768 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7859 | 1.7859 | 1.7859 | 0.0 | 94.02 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 0.62 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 1.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.04 Other | | 0.08009 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 28 Dangerous builds = 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 : 504182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504182 -9.2868012 -9.2868012 -7.8178497 -1.0803322 0.18896538 -22.562182 -9.2868012 0 504200 -9.287063 -9.287063 -0.45509585 -0.70799469 -1.1825758 0.52528288 -9.287063 0 504300 -9.2871083 -9.2871083 0.1940322 0.79196709 0.24517351 -0.45504401 -9.2871083 0 504400 -9.2871096 -9.2871096 -0.055643768 -0.10515144 -0.017988309 -0.043791558 -9.2871096 0 504500 -9.2871098 -9.2871098 0.0043479593 -0.083976655 0.09429845 0.0027220837 -9.2871098 0 504600 -9.2871099 -9.2871099 0.0058692094 -0.03959181 0.0087945144 0.048404924 -9.2871099 0 504700 -9.2871099 -9.2871099 0.0011962475 0.00045740284 0.0013846606 0.001746679 -9.2871099 0 504800 -9.2871099 -9.2871099 -7.188423e-06 -0.00012092908 0.00016166864 -6.2304834e-05 -9.2871099 0 504832 -9.2871099 -9.2871099 0.00014398385 0.00010799048 0.00024647089 7.7490176e-05 -9.2871099 0 Loop time of 1.97956 on 1 procs for 650 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 = -9.28680116567 -9.28710992354 -9.28710992354 Force two-norm initial, final = 0.0612492 8.17068e-07 Force max component initial, final = 0.0597449 6.52454e-07 Final line search alpha, max atom move = 1 6.52454e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 93.59 Neigh | 0.0099349 | 0.0099349 | 0.0099349 | 0.0 | 0.50 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 0.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.04 Other | | 0.09785 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 504832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504832 -9.2894399 -9.2894399 -4.0655926 -1.4432084 1.4685973 -12.222167 -9.2894399 0 504900 -9.2895259 -9.2895259 -0.56294223 -0.8320231 -0.55324153 -0.30356206 -9.2895259 0 505000 -9.289527 -9.289527 -0.027546197 -0.15756608 0.088728382 -0.013800893 -9.289527 0 505100 -9.2895275 -9.2895275 0.024987095 -0.099119229 0.14324991 0.030830608 -9.2895275 0 505200 -9.289528 -9.289528 0.0094410158 -0.057433681 0.10991317 -0.024156437 -9.289528 0 505300 -9.2895281 -9.2895281 0.016089805 -0.015304824 0.016524959 0.047049281 -9.2895281 0 505400 -9.2895281 -9.2895281 0.0044974828 0.00038352056 0.010427213 0.0026817148 -9.2895281 0 505500 -9.2895281 -9.2895281 0.0032116122 0.0051940965 -0.00010526123 0.0045460014 -9.2895281 0 505600 -9.2895281 -9.2895281 -0.00083200002 -0.0016814109 -0.00045729811 -0.00035729109 -9.2895281 0 505700 -9.2895281 -9.2895281 0.00010411318 9.6617433e-05 0.00016526859 5.0453525e-05 -9.2895281 0 505800 -9.2895281 -9.2895281 -1.1413334e-05 -1.9592933e-06 -3.3253441e-05 9.7273319e-07 -9.2895281 0 505894 -9.2895281 -9.2895281 5.5176107e-09 -4.6316358e-09 2.6035094e-08 -4.8506267e-09 -9.2895281 0 Loop time of 2.57423 on 1 procs for 1062 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28943990529 -9.2895281187 -9.2895281187 Force two-norm initial, final = 0.0335911 1.35113e-09 Force max component initial, final = 0.032354 2.52808e-10 Final line search alpha, max atom move = 0.5 1.26404e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4505 | 2.4505 | 2.4505 | 0.0 | 95.20 Neigh | 0.0034826 | 0.0034826 | 0.0034826 | 0.0 | 0.14 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 1.11 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.04 Other | | 0.09029 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 505894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505894 -9.2894884 -9.2894884 0.049980852 -3.1619492 2.7258732 0.58601863 -9.2894884 0 505900 -9.2894891 -9.2894891 0.21961136 0.6399642 0.069975275 -0.051105388 -9.2894891 0 506000 -9.2894892 -9.2894892 0.0025025721 -0.00067983556 0.0069575383 0.0012300135 -9.2894892 0 506082 -9.2894892 -9.2894892 0.00035664504 -0.00013019382 0.0010124794 0.00018764957 -9.2894892 0 Loop time of 0.407795 on 1 procs for 188 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28948835564 -9.28948919388 -9.28948919388 Force two-norm initial, final = 0.0111636 3.05687e-06 Force max component initial, final = 0.00836882 2.67956e-06 Final line search alpha, max atom move = 1 2.67956e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38628 | 0.38628 | 0.38628 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051827 | 0.0051827 | 0.0051827 | 0.0 | 1.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.05 Other | | 0.01609 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506082 -9.2870893 -9.2870893 4.1142499 -3.8535551 3.0975297 13.098775 -9.2870893 0 506100 -9.2871706 -9.2871706 1.5851399 1.8368674 0.40052417 2.5180282 -9.2871706 0 506200 -9.2871845 -9.2871845 -0.042491123 -0.024946098 -0.11265347 0.0101262 -9.2871845 0 506300 -9.2871846 -9.2871846 -0.0024324874 -2.2922561e-05 -0.012183023 0.0049084839 -9.2871846 0 506400 -9.2871846 -9.2871846 -0.0069044534 -0.0010713338 -0.030156147 0.01051412 -9.2871846 0 506500 -9.2871846 -9.2871846 -0.00010908616 -2.3670099e-05 -0.00016218168 -0.00014140669 -9.2871846 0 506534 -9.2871846 -9.2871846 -0.00026807487 2.8983276e-05 -0.00017139737 -0.00066181051 -9.2871846 0 Loop time of 1.05338 on 1 procs for 452 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28708929634 -9.28718463367 -9.28718463367 Force two-norm initial, final = 0.0378656 1.83668e-06 Force max component initial, final = 0.034669 1.75155e-06 Final line search alpha, max atom move = 1 1.75155e-06 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99971 | 0.99971 | 0.99971 | 0.0 | 94.90 Neigh | 0.0036142 | 0.0036142 | 0.0036142 | 0.0 | 0.34 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 1.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.03736 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 506534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506534 -9.2830684 -9.2830684 7.3395204 -4.1913663 3.7758417 22.434086 -9.2830684 0 506600 -9.2833257 -9.2833257 -0.052898397 -0.21318815 0.16146585 -0.10697289 -9.2833257 0 506700 -9.2833292 -9.2833292 0.050744559 0.091759115 -0.0043594578 0.06483402 -9.2833292 0 506800 -9.2833293 -9.2833293 0.097696175 0.076478202 0.079007632 0.13760269 -9.2833293 0 506900 -9.2833293 -9.2833293 -0.00029954266 -6.7678451e-06 -0.00026023351 -0.00063162664 -9.2833293 0 507000 -9.2833293 -9.2833293 -0.0010727261 -0.00088876879 -0.0013374766 -0.00099193291 -9.2833293 0 507025 -9.2833293 -9.2833293 -0.00022069094 -0.00020015303 -0.00026577443 -0.00019614537 -9.2833293 0 Loop time of 1.17243 on 1 procs for 491 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28306843454 -9.28332930259 -9.28332930259 Force two-norm initial, final = 0.0626538 1.0237e-06 Force max component initial, final = 0.0593868 7.03681e-07 Final line search alpha, max atom move = 1 7.03681e-07 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 95.01 Neigh | 0.0036764 | 0.0036764 | 0.0036764 | 0.0 | 0.31 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 1.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.04 Other | | 0.04097 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 507025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507025 -9.2783782 -9.2783782 9.6129107 -3.419557 4.7229425 27.535347 -9.2783782 0 507100 -9.2787536 -9.2787536 0.064407971 -0.1762237 0.17262624 0.19682137 -9.2787536 0 507200 -9.2787567 -9.2787567 -0.024109355 -0.017302735 -0.024185945 -0.030839384 -9.2787567 0 507300 -9.2787569 -9.2787569 0.018801473 -0.023420422 -0.0024313871 0.082256227 -9.2787569 0 507400 -9.2787569 -9.2787569 0.049857862 0.022241752 0.081001502 0.046330331 -9.2787569 0 507500 -9.2787569 -9.2787569 0.0012177547 0.0068988277 -0.0064807364 0.0032351727 -9.2787569 0 507600 -9.2787569 -9.2787569 -0.0097765677 -0.0037356437 -0.013892623 -0.011701436 -9.2787569 0 507700 -9.2787569 -9.2787569 0.00030334949 0.00085260114 -1.5711555e-05 7.3158893e-05 -9.2787569 0 507800 -9.2787569 -9.2787569 2.025687e-05 1.2775586e-05 -2.0510715e-06 5.0046095e-05 -9.2787569 0 507900 -9.2787569 -9.2787569 -3.1590461e-06 -1.0592315e-05 -5.9707723e-06 7.0859487e-06 -9.2787569 0 508000 -9.2787569 -9.2787569 -6.7105259e-08 -2.4589572e-08 -4.3690071e-09 -1.723572e-07 -9.2787569 0 508007 -9.2787569 -9.2787569 -1.6912764e-07 -1.6072728e-07 -1.1776218e-07 -2.2889344e-07 -9.2787569 0 Loop time of 2.6271 on 1 procs for 982 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 = -9.27837817203 -9.27875693588 -9.27875693588 Force two-norm initial, final = 0.0762513 8.07822e-10 Force max component initial, final = 0.0729103 6.0605e-10 Final line search alpha, max atom move = 1 6.0605e-10 Iterations, force evaluations = 982 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4857 | 2.4857 | 2.4857 | 0.0 | 94.62 Neigh | 0.0055025 | 0.0055025 | 0.0055025 | 0.0 | 0.21 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.97 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.04 Other | | 0.1091 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508007 -9.2737185 -9.2737185 9.5727385 -4.0508204 4.424453 28.344583 -9.2737185 0 508100 -9.2741019 -9.2741019 0.41494378 0.82106976 0.66279869 -0.23903713 -9.2741019 0 508200 -9.27411 -9.27411 -0.038337923 -0.49772775 -0.29397244 0.67668642 -9.27411 0 508300 -9.2741115 -9.2741115 -0.074119501 0.037846812 0.006324473 -0.26652979 -9.2741115 0 508400 -9.2741117 -9.2741117 0.019899994 0.035990879 0.0091721809 0.014536921 -9.2741117 0 508500 -9.2741118 -9.2741118 -0.059413696 -0.022067377 -0.081096301 -0.075077411 -9.2741118 0 508600 -9.2741118 -9.2741118 0.012618599 0.023783782 -0.0064571609 0.020529175 -9.2741118 0 508700 -9.2741118 -9.2741118 -0.00019637497 0.0052961252 -0.0033667707 -0.0025184794 -9.2741118 0 508800 -9.2741119 -9.2741119 0.0070029467 0.0028494141 0.0049652361 0.01319419 -9.2741119 0 508900 -9.2741119 -9.2741119 -0.00040468916 -0.0011943923 -0.0020062006 0.0019865254 -9.2741119 0 509000 -9.2741119 -9.2741119 -0.00067489711 -0.00069797532 -0.00056050394 -0.00076621207 -9.2741119 0 509026 -9.2741119 -9.2741119 -0.00045513593 -0.00049520139 -0.00040066322 -0.00046954318 -9.2741119 0 Loop time of 2.98471 on 1 procs for 1019 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 = -9.27371846851 -9.2741118549 -9.2741118549 Force two-norm initial, final = 0.0784804 2.10869e-06 Force max component initial, final = 0.0750798 1.31234e-06 Final line search alpha, max atom move = 1 1.31234e-06 Iterations, force evaluations = 1019 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8393 | 2.8393 | 2.8393 | 0.0 | 95.13 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 0.38 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 0.96 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.04 Other | | 0.104 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 509026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509026 -9.2694499 -9.2694499 8.9381191 -3.6495103 3.8926444 26.571223 -9.2694499 0 509100 -9.2697878 -9.2697878 0.018863108 0.022170404 -0.067053233 0.10147215 -9.2697878 0 509200 -9.269791 -9.269791 0.19989108 0.094012697 0.23897483 0.26668571 -9.269791 0 509300 -9.2697918 -9.2697918 0.0060461921 0.01715334 0.057469824 -0.056484588 -9.2697918 0 509400 -9.2697923 -9.2697923 0.02402021 -0.029459777 0.055107472 0.046412935 -9.2697923 0 509500 -9.2697924 -9.2697924 -0.0065339105 -0.011168885 -0.0032846219 -0.0051482251 -9.2697924 0 509600 -9.2697924 -9.2697924 -4.1104246e-05 -0.00022999339 -0.00059445785 0.0007011385 -9.2697924 0 509644 -9.2697924 -9.2697924 -0.00010671265 -0.00017433218 -7.0176954e-05 -7.5628805e-05 -9.2697924 0 Loop time of 2.13009 on 1 procs for 618 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 = -9.26944989485 -9.26979236451 -9.26979236451 Force two-norm initial, final = 0.0734114 5.39111e-07 Force max component initial, final = 0.0704082 4.62148e-07 Final line search alpha, max atom move = 1 4.62148e-07 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9996 | 1.9996 | 1.9996 | 0.0 | 93.87 Neigh | 0.007941 | 0.007941 | 0.007941 | 0.0 | 0.37 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 0.93 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.1019 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 509644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509644 -9.2657886 -9.2657886 7.4443039 -3.6987473 2.9803483 23.051311 -9.2657886 0 509700 -9.26604 -9.26604 1.132376 0.71677716 1.2317646 1.4485864 -9.26604 0 509800 -9.2660461 -9.2660461 -0.030364105 -0.021210341 -0.054934813 -0.01494716 -9.2660461 0 509900 -9.2660461 -9.2660461 -0.021457863 -0.018208904 -0.016270248 -0.029894437 -9.2660461 0 510000 -9.2660461 -9.2660461 -0.029811674 -0.020312856 -0.012382778 -0.056739389 -9.2660461 0 510100 -9.2660461 -9.2660461 0.0015642971 0.0010915802 0.0012004165 0.0024008945 -9.2660461 0 510169 -9.2660461 -9.2660461 -3.3730534e-05 -2.4987563e-05 -4.6060823e-05 -3.0143216e-05 -9.2660461 0 Loop time of 1.54594 on 1 procs for 525 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26578855446 -9.26604608456 -9.26604608456 Force two-norm initial, final = 0.0637431 2.02404e-07 Force max component initial, final = 0.0611026 1.22127e-07 Final line search alpha, max atom move = 1 1.22127e-07 Iterations, force evaluations = 525 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 94.83 Neigh | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 0.32 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 0.92 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.05993 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510169 -9.2628372 -9.2628372 6.9181703 -2.1056205 3.6987324 19.161399 -9.2628372 0 510200 -9.2630054 -9.2630054 -1.7379934 -1.0496925 -1.6916546 -2.472633 -9.2630054 0 510300 -9.2630153 -9.2630153 -0.29514284 -0.19279691 -0.49143623 -0.20119537 -9.2630153 0 510400 -9.263016 -9.263016 -0.017263184 -0.11055719 -0.075536353 0.13430399 -9.263016 0 510500 -9.263016 -9.263016 -0.0024579396 0.0025801733 0.00010243207 -0.010056424 -9.263016 0 510600 -9.263016 -9.263016 -0.00081681787 -0.0027368259 -0.0013642018 0.0016505741 -9.263016 0 510700 -9.263016 -9.263016 0.0024837797 0.0026712788 0.0035292143 0.001250846 -9.263016 0 510800 -9.263016 -9.263016 -0.0013460196 -0.0014086857 -0.0011677233 -0.0014616499 -9.263016 0 510900 -9.263016 -9.263016 -0.00026037824 3.7508144e-05 -0.0010460518 0.00022740893 -9.263016 0 511000 -9.263016 -9.263016 -0.00013141144 0.0004002922 -0.00049620495 -0.00029832159 -9.263016 0 511100 -9.263016 -9.263016 4.7354344e-05 6.7497441e-05 1.6471502e-05 5.809409e-05 -9.263016 0 511200 -9.263016 -9.263016 -2.9106964e-05 -4.0292826e-05 -1.9162871e-05 -2.7865193e-05 -9.263016 0 511226 -9.263016 -9.263016 -1.0578558e-09 3.0992437e-09 -3.1648082e-08 2.5375271e-08 -9.263016 0 Loop time of 3.53134 on 1 procs for 1057 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 = -9.26283719047 -9.26301602347 -9.26301602347 Force two-norm initial, final = 0.053149 7.98707e-09 Force max component initial, final = 0.0508069 1.68699e-09 Final line search alpha, max atom move = 0.5 8.43493e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2955 | 3.2955 | 3.2955 | 0.0 | 93.32 Neigh | 0.0067458 | 0.0067458 | 0.0067458 | 0.0 | 0.19 Comm | 0.060818 | 0.060818 | 0.060818 | 0.0 | 1.72 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.03 Other | | 0.1668 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511226 -9.2606442 -9.2606442 5.3326315 -1.3838098 2.2694393 15.112265 -9.2606442 0 511300 -9.260746 -9.260746 0.0057892196 -0.011900693 0.14105814 -0.11178979 -9.260746 0 511400 -9.2607507 -9.2607507 0.066440212 0.041867501 0.014478492 0.14297464 -9.2607507 0 511500 -9.2607508 -9.2607508 -0.014750901 -0.019418514 -0.015767809 -0.0090663801 -9.2607508 0 511600 -9.2607508 -9.2607508 -0.00037554271 -0.01131198 -0.0064369939 0.016622346 -9.2607508 0 511700 -9.2607508 -9.2607508 -1.3033989e-05 -0.00148371 -0.00087988408 0.0023244921 -9.2607508 0 511790 -9.2607508 -9.2607508 -1.0813796e-05 -2.9208653e-05 -2.6456543e-05 2.3223808e-05 -9.2607508 0 Loop time of 1.67079 on 1 procs for 564 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26064416848 -9.26075079351 -9.26075079351 Force two-norm initial, final = 0.0414908 2.28174e-07 Force max component initial, final = 0.0400819 7.74897e-08 Final line search alpha, max atom move = 1 7.74897e-08 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 92.39 Neigh | 0.0040383 | 0.0040383 | 0.0040383 | 0.0 | 0.24 Comm | 0.04209 | 0.04209 | 0.04209 | 0.0 | 2.52 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.04 Other | | 0.08026 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 511790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511790 -9.2591934 -9.2591934 2.1731451 -1.7137846 -0.13530127 8.3685213 -9.2591934 0 511800 -9.2592249 -9.2592249 1.3517029 2.7509435 0.11663358 1.1875316 -9.2592249 0 511900 -9.2592313 -9.2592313 -0.21680403 -0.35156186 0.095563273 -0.39441351 -9.2592313 0 512000 -9.2592321 -9.2592321 -0.070455073 -0.11145802 0.14592812 -0.24583531 -9.2592321 0 512100 -9.2592324 -9.2592324 -0.041425915 -0.044826433 -0.086242592 0.0067912782 -9.2592324 0 512200 -9.2592325 -9.2592325 0.00011139551 0.00029043127 -0.00097199981 0.0010157551 -9.2592325 0 512300 -9.2592325 -9.2592325 0.0083696323 0.0087252583 0.010867227 0.0055164115 -9.2592325 0 512332 -9.2592325 -9.2592325 8.4464991e-05 -0.00023357682 1.4053597e-05 0.0004729182 -9.2592325 0 Loop time of 1.33412 on 1 procs for 542 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25919344547 -9.25923246404 -9.25923246404 Force two-norm initial, final = 0.0232142 1.68246e-06 Force max component initial, final = 0.0222009 1.25459e-06 Final line search alpha, max atom move = 1 1.25459e-06 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 94.73 Neigh | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 0.17 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 1.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.05129 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512332 -9.2584801 -9.2584801 1.8379438 -0.52302116 0.63092668 5.4059259 -9.2584801 0 512400 -9.2584931 -9.2584931 -0.059483392 -0.10919549 -0.059819785 -0.0094349009 -9.2584931 0 512500 -9.2584933 -9.2584933 -0.0024582261 0.0068825686 0.01156942 -0.025826667 -9.2584933 0 512600 -9.2584933 -9.2584933 0.0015113613 0.0056225861 0.0059125882 -0.0070010905 -9.2584933 0 512700 -9.2584933 -9.2584933 0.0021130745 0.0023988768 0.0047780636 -0.00083771685 -9.2584933 0 512800 -9.2584933 -9.2584933 0.0015960455 0.0016281132 0.0010421569 0.0021178664 -9.2584933 0 512900 -9.2584933 -9.2584933 0.00015353195 0.00019429876 -0.00014756482 0.00041386193 -9.2584933 0 513000 -9.2584933 -9.2584933 -1.3112874e-05 -4.3947332e-05 -5.1400767e-06 9.7487863e-06 -9.2584933 0 513080 -9.2584933 -9.2584933 2.961899e-07 1.8521839e-08 1.4178557e-06 -5.4780783e-07 -9.2584933 0 Loop time of 2.49229 on 1 procs for 748 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 = -9.25848006514 -9.25849328652 -9.25849328652 Force two-norm initial, final = 0.0147448 7.02047e-09 Force max component initial, final = 0.014343 3.76213e-09 Final line search alpha, max atom move = 1 3.76213e-09 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3493 | 2.3493 | 2.3493 | 0.0 | 94.26 Neigh | 0.0032008 | 0.0032008 | 0.0032008 | 0.0 | 0.13 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 1.49 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.05 Other | | 0.1012 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513080 -9.2584998 -9.2584998 -0.013082258 0.032703855 -0.018965237 -0.052985393 -9.2584998 0 513100 -9.2584998 -9.2584998 -0.00092236388 0.0021602213 0.0022879663 -0.0072152792 -9.2584998 0 513200 -9.2584998 -9.2584998 0.00018695257 0.0002668807 4.587746e-05 0.00024809956 -9.2584998 0 513300 -9.2584998 -9.2584998 4.2835475e-07 -6.6456192e-07 1.0040469e-06 9.4557924e-07 -9.2584998 0 513400 -9.2584998 -9.2584998 1.166231e-07 1.1339728e-08 3.8791534e-08 2.9973804e-07 -9.2584998 0 513424 -9.2584998 -9.2584998 1.1806503e-08 1.1403499e-08 1.6206463e-08 7.8095487e-09 -9.2584998 0 Loop time of 0.811771 on 1 procs for 344 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25849977302 -9.25849977424 -9.25849977424 Force two-norm initial, final = 0.000174478 6.87039e-11 Force max component initial, final = 0.000140594 4.3003e-11 Final line search alpha, max atom move = 1 4.3003e-11 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77345 | 0.77345 | 0.77345 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088632 | 0.0088632 | 0.0088632 | 0.0 | 1.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.04 Other | | 0.02902 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513424 -9.2592327 -9.2592327 -1.5022387 0.65031147 -0.57452293 -4.5825047 -9.2592327 0 513500 -9.2592434 -9.2592434 0.10704354 0.10900694 0.11414918 0.097974494 -9.2592434 0 513600 -9.2592437 -9.2592437 -0.0058506428 0.079428661 0.056406238 -0.15338683 -9.2592437 0 513700 -9.2592438 -9.2592438 -0.0039578676 0.0015267933 0.0024732869 -0.015873683 -9.2592438 0 513800 -9.2592438 -9.2592438 -0.0045638239 0.0023875305 -0.011161388 -0.0049176139 -9.2592438 0 513900 -9.2592438 -9.2592438 -0.0011099114 -0.0045242297 0.00021060967 0.00098388586 -9.2592438 0 514000 -9.2592438 -9.2592438 -0.00028057733 -0.00034340587 -0.00027405329 -0.00022427282 -9.2592438 0 514100 -9.2592438 -9.2592438 -0.00042365551 -0.00032102668 -0.0009492015 -7.3833503e-07 -9.2592438 0 514200 -9.2592438 -9.2592438 0.00018221739 0.00033817134 4.9402825e-05 0.00015907801 -9.2592438 0 514215 -9.2592438 -9.2592438 -0.00016099952 -0.00042904145 8.0129318e-05 -0.00013408643 -9.2592438 0 Loop time of 1.92333 on 1 procs for 791 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25923268828 -9.25924377141 -9.25924377141 Force two-norm initial, final = 0.0126334 1.21234e-06 Force max component initial, final = 0.0121594 1.13835e-06 Final line search alpha, max atom move = 1 1.13835e-06 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8146 | 1.8146 | 1.8146 | 0.0 | 94.35 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.04 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 1.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.08614 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514215 -9.2606827 -9.2606827 -2.9444557 1.2401978 -1.1191155 -8.9544493 -9.2606827 0 514300 -9.2607225 -9.2607225 -0.36771896 -0.38686866 -0.59692757 -0.11936066 -9.2607225 0 514400 -9.2607249 -9.2607249 0.15990536 0.446077 0.25497503 -0.22133594 -9.2607249 0 514500 -9.2607257 -9.2607257 0.021196909 0.14967136 0.036684077 -0.12276471 -9.2607257 0 514600 -9.2607259 -9.2607259 0.02146751 0.024682442 0.0015444296 0.038175658 -9.2607259 0 514700 -9.2607259 -9.2607259 0.00032908858 -0.0007276438 0.0019990027 -0.00028409318 -9.2607259 0 514800 -9.2607259 -9.2607259 -0.00020021824 -0.00022449182 -0.00033055059 -4.5612322e-05 -9.2607259 0 514900 -9.2607259 -9.2607259 -2.9760136e-05 -4.9207533e-05 1.3871901e-05 -5.3944776e-05 -9.2607259 0 514921 -9.2607259 -9.2607259 -1.3185518e-08 -1.9418303e-08 -1.565131e-09 -1.857312e-08 -9.2607259 0 Loop time of 1.61339 on 1 procs for 706 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26068274025 -9.26072593349 -9.26072593349 Force two-norm initial, final = 0.0246754 5.57814e-09 Force max component initial, final = 0.0237585 1.1011e-09 Final line search alpha, max atom move = 0.5 5.50552e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 94.85 Neigh | 0.003185 | 0.003185 | 0.003185 | 0.0 | 0.20 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 1.19 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.05 Other | | 0.05983 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 514921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514921 -9.2628486 -9.2628486 -4.3252078 1.7971883 -1.6577416 -13.11507 -9.2628486 0 515000 -9.2629415 -9.2629415 -0.030040425 -0.12609155 0.23388201 -0.19791173 -9.2629415 0 515100 -9.2629431 -9.2629431 0.034846195 -0.047106429 0.13178236 0.019862651 -9.2629431 0 515200 -9.2629432 -9.2629432 -0.024113294 0.0041161008 -0.076921362 0.00046537873 -9.2629432 0 515300 -9.2629432 -9.2629432 0.011156131 -0.051270037 0.099978166 -0.015239734 -9.2629432 0 515400 -9.2629432 -9.2629432 -0.0028597697 -0.0056039864 0.0026097521 -0.0055850748 -9.2629432 0 515500 -9.2629432 -9.2629432 -0.0039632789 -0.0031562474 -0.0046031875 -0.0041304019 -9.2629432 0 515600 -9.2629432 -9.2629432 -0.0020332608 -7.0341627e-05 -0.0061428675 0.00011342672 -9.2629432 0 515700 -9.2629432 -9.2629432 0.0044345201 0.0050067678 0.0072319939 0.0010647988 -9.2629432 0 515800 -9.2629432 -9.2629432 -0.0035762474 -0.004960775 -0.0085861017 0.0028181345 -9.2629432 0 515900 -9.2629432 -9.2629432 0.00099458507 0.0018022362 0.0020242691 -0.00084274999 -9.2629432 0 516000 -9.2629432 -9.2629432 0.00023401325 0.0004289884 0.00021685137 5.6199988e-05 -9.2629432 0 516064 -9.2629432 -9.2629432 -8.2852993e-05 -6.2176702e-05 2.9505427e-05 -0.0002158877 -9.2629432 0 Loop time of 3.63322 on 1 procs for 1143 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2628485544 -9.2629432476 -9.2629432476 Force two-norm initial, final = 0.036141 8.88619e-07 Force max component initial, final = 0.034793 5.72728e-07 Final line search alpha, max atom move = 1 5.72728e-07 Iterations, force evaluations = 1143 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4395 | 3.4395 | 3.4395 | 0.0 | 94.67 Neigh | 0.0038402 | 0.0038402 | 0.0038402 | 0.0 | 0.11 Comm | 0.051218 | 0.051218 | 0.051218 | 0.0 | 1.41 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.04 Other | | 0.1371 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516064 -9.2657329 -9.2657329 -5.0063262 3.0093971 -1.9314343 -16.096941 -9.2657329 0 516100 -9.2658677 -9.2658677 -0.37802174 0.38770879 -0.24780906 -1.2739649 -9.2658677 0 516200 -9.2658878 -9.2658878 0.016431009 0.020080595 0.036163255 -0.0069508239 -9.2658878 0 516300 -9.2658879 -9.2658879 0.030157651 0.12607002 0.030468955 -0.066066023 -9.2658879 0 516400 -9.2658879 -9.2658879 -0.0060989552 -0.012374703 -0.014015319 0.0080931558 -9.2658879 0 516500 -9.2658879 -9.2658879 -0.00048752081 0.0011756254 -0.0018174558 -0.00082073208 -9.2658879 0 516600 -9.2658879 -9.2658879 -0.00013778165 -0.00095568428 -6.1863879e-05 0.00060420321 -9.2658879 0 516700 -9.2658879 -9.2658879 0.00011252696 -0.00019481872 0.00063880283 -0.00010640321 -9.2658879 0 516770 -9.2658879 -9.2658879 -8.3973071e-07 -1.7063505e-06 -1.0447617e-06 2.3192007e-07 -9.2658879 0 Loop time of 2.084 on 1 procs for 706 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26573291475 -9.26588792526 -9.26588792526 Force two-norm initial, final = 0.0447338 2.63147e-07 Force max component initial, final = 0.0426945 6.61978e-08 Final line search alpha, max atom move = 0.5 3.30989e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.935 | 1.935 | 1.935 | 0.0 | 92.85 Neigh | 0.0053408 | 0.0053408 | 0.0053408 | 0.0 | 0.26 Comm | 0.04148 | 0.04148 | 0.04148 | 0.0 | 1.99 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.04 Other | | 0.1011 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 516770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516770 -9.2693411 -9.2693411 -6.1974556 3.2920398 -1.7211142 -20.163292 -9.2693411 0 516800 -9.2695564 -9.2695564 -1.7776326 -2.0259748 -3.0455749 -0.26134812 -9.2695564 0 516900 -9.2695683 -9.2695683 0.29525803 0.055028029 0.049985373 0.78076069 -9.2695683 0 517000 -9.2695716 -9.2695716 0.22546727 0.22888025 0.26869792 0.17882362 -9.2695716 0 517100 -9.269574 -9.269574 0.14816455 0.2589944 0.25617325 -0.070673988 -9.269574 0 517200 -9.2695748 -9.2695748 0.024420424 0.052975882 0.0023001574 0.017985231 -9.2695748 0 517300 -9.2695749 -9.2695749 0.035365195 0.024468173 0.06481069 0.016816722 -9.2695749 0 517400 -9.2695749 -9.2695749 0.0071821922 0.0095770523 0.012888825 -0.00091930087 -9.2695749 0 517500 -9.2695749 -9.2695749 0.0049452996 0.0044223416 0.0040786782 0.006334879 -9.2695749 0 517600 -9.2695749 -9.2695749 0.002890058 0.0038972937 0.0041730871 0.00059979321 -9.2695749 0 517678 -9.2695749 -9.2695749 -0.00046654615 -0.00035251939 -0.00046075432 -0.00058636475 -9.2695749 0 Loop time of 2.52261 on 1 procs for 908 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 = -9.26934111831 -9.26957488822 -9.26957488822 Force two-norm initial, final = 0.0555412 2.2888e-06 Force max component initial, final = 0.053466 1.55489e-06 Final line search alpha, max atom move = 1 1.55489e-06 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3833 | 2.3833 | 2.3833 | 0.0 | 94.48 Neigh | 0.0076742 | 0.0076742 | 0.0076742 | 0.0 | 0.30 Comm | 0.038855 | 0.038855 | 0.038855 | 0.0 | 1.54 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.05 Other | | 0.09149 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 517678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517678 -9.2735153 -9.2735153 -7.4020979 3.1257742 -2.4782352 -22.853833 -9.2735153 0 517700 -9.2737845 -9.2737845 1.8876904 1.8471644 -0.33659388 4.1525007 -9.2737845 0 517800 -9.2738323 -9.2738323 0.2071923 -0.40791893 -0.44911958 1.4786154 -9.2738323 0 517900 -9.2738364 -9.2738364 0.092751582 -0.1726354 0.40251419 0.048375955 -9.2738364 0 518000 -9.2738368 -9.2738368 -0.088718002 -0.22869519 -0.082167314 0.044708502 -9.2738368 0 518100 -9.2738369 -9.2738369 0.0063888136 0.013059969 0.0017130714 0.0043934002 -9.2738369 0 518200 -9.2738369 -9.2738369 -0.0042925665 8.1887669e-05 -0.0039972795 -0.0089623077 -9.2738369 0 518300 -9.2738369 -9.2738369 -0.0014704224 -0.0022500739 -0.0013230361 -0.00083815718 -9.2738369 0 518384 -9.2738369 -9.2738369 4.6170071e-08 1.4239245e-07 1.1195657e-07 -1.1583881e-07 -9.2738369 0 Loop time of 2.49495 on 1 procs for 706 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 = -9.27351533517 -9.27383690188 -9.27383690188 Force two-norm initial, final = 0.0628568 9.80281e-08 Force max component initial, final = 0.060582 3.35995e-08 Final line search alpha, max atom move = 0.5 1.67997e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3774 | 2.3774 | 2.3774 | 0.0 | 95.29 Neigh | 0.010288 | 0.010288 | 0.010288 | 0.0 | 0.41 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 0.82 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.03 Other | | 0.08597 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 518384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518384 -9.2781257 -9.2781257 -7.9427089 3.4283515 -2.9149737 -24.341505 -9.2781257 0 518400 -9.2784257 -9.2784257 -0.94764446 -1.4420458 -0.40499099 -0.99589659 -9.2784257 0 518500 -9.2784672 -9.2784672 -0.0011919467 0.36015125 -1.0016526 0.63792546 -9.2784672 0 518600 -9.2784759 -9.2784759 0.17999254 0.66745844 0.17925514 -0.30673595 -9.2784759 0 518700 -9.2784774 -9.2784774 -0.10082148 0.019755071 -0.35850179 0.036282288 -9.2784774 0 518800 -9.2784781 -9.2784781 -0.033702363 -0.016014181 -0.045200908 -0.039892 -9.2784781 0 518900 -9.2784781 -9.2784781 0.0090665667 0.018185067 0.0093060919 -0.0002914586 -9.2784781 0 519000 -9.2784781 -9.2784781 0.00016848416 -0.0001282069 0.00036898747 0.00026467191 -9.2784781 0 519092 -9.2784781 -9.2784781 -6.1438345e-05 -8.353736e-05 -2.9515267e-05 -7.1262407e-05 -9.2784781 0 Loop time of 2.56392 on 1 procs for 708 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 = -9.27812572949 -9.27847812099 -9.27847812099 Force two-norm initial, final = 0.0670622 3.0374e-07 Force max component initial, final = 0.0645001 2.2125e-07 Final line search alpha, max atom move = 1 2.2125e-07 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4261 | 2.4261 | 2.4261 | 0.0 | 94.62 Neigh | 0.0063293 | 0.0063293 | 0.0063293 | 0.0 | 0.25 Comm | 0.033538 | 0.033538 | 0.033538 | 0.0 | 1.31 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.09684 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 519092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519092 -9.2826977 -9.2826977 -8.0255586 2.7983598 -3.1821065 -23.692929 -9.2826977 0 519100 -9.282925 -9.282925 0.90611028 0.92008799 0.9395089 0.85873396 -9.282925 0 519200 -9.283034 -9.283034 -0.31911625 0.23338279 -0.56167946 -0.62905209 -9.283034 0 519300 -9.2830355 -9.2830355 -0.078365402 0.0209595 -0.17729873 -0.078756974 -9.2830355 0 519400 -9.2830355 -9.2830355 -0.0015833817 0.032649099 -0.019480049 -0.017919195 -9.2830355 0 519500 -9.2830356 -9.2830356 0.019214765 0.015633064 0.017932099 0.02407913 -9.2830356 0 519600 -9.2830356 -9.2830356 0.0015683889 0.00055267318 -0.0018285121 0.0059810056 -9.2830356 0 519700 -9.2830356 -9.2830356 -0.00072055093 -0.0020323238 -0.0011642964 0.0010349674 -9.2830356 0 519800 -9.2830356 -9.2830356 -0.0023763793 -0.0025128935 -0.0025044665 -0.002111778 -9.2830356 0 519833 -9.2830356 -9.2830356 -1.3695868e-05 -7.7211476e-05 -8.4346533e-05 0.00012047041 -9.2830356 0 Loop time of 2.07363 on 1 procs for 741 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 = -9.28269773093 -9.28303556535 -9.28303556535 Force two-norm initial, final = 0.0652179 5.37068e-07 Force max component initial, final = 0.0627586 3.19123e-07 Final line search alpha, max atom move = 1 3.19123e-07 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9786 | 1.9786 | 1.9786 | 0.0 | 95.42 Neigh | 0.010094 | 0.010094 | 0.010094 | 0.0 | 0.49 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 0.99 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.04 Other | | 0.06359 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 519833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519833 -9.2866237 -9.2866237 -6.4241525 3.653596 -3.168364 -19.757689 -9.2866237 0 519900 -9.2868481 -9.2868481 0.34258676 0.86578567 0.28966499 -0.1276904 -9.2868481 0 520000 -9.286857 -9.286857 0.044707809 0.17882687 0.29587193 -0.34057537 -9.286857 0 520100 -9.2868586 -9.2868586 0.26579566 0.46944426 0.33940489 -0.011462165 -9.2868586 0 520200 -9.2868598 -9.2868598 0.24723425 0.27740565 0.26200631 0.20229079 -9.2868598 0 520300 -9.28686 -9.28686 0.0035930059 0.038231026 -0.025937458 -0.00151455 -9.28686 0 520400 -9.28686 -9.28686 -0.011590097 -0.01105269 -0.018732823 -0.0049847795 -9.28686 0 520500 -9.28686 -9.28686 -2.9440691e-05 -5.2354286e-06 5.7106161e-05 -0.0001401928 -9.28686 0 520540 -9.28686 -9.28686 9.216533e-09 -2.1997498e-07 5.2922003e-08 1.9470257e-07 -9.28686 0 Loop time of 2.09977 on 1 procs for 707 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 = -9.28662371507 -9.28685998329 -9.28685998329 Force two-norm initial, final = 0.0550921 4.22102e-08 Force max component initial, final = 0.0523162 9.79881e-09 Final line search alpha, max atom move = 0.5 4.8994e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9503 | 1.9503 | 1.9503 | 0.0 | 92.88 Neigh | 0.0082703 | 0.0082703 | 0.0082703 | 0.0 | 0.39 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 0.97 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.04 Other | | 0.1199 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 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 : 520540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520540 -9.2890299 -9.2890299 -4.0326558 3.49946 -3.5531182 -12.044309 -9.2890299 0 520600 -9.2891188 -9.2891188 0.32046262 -0.50547783 1.0387144 0.42815129 -9.2891188 0 520700 -9.2891202 -9.2891202 -0.0058365147 -0.01187632 0.0028881211 -0.0085213454 -9.2891202 0 520800 -9.2891202 -9.2891202 0.0016090009 -0.004173394 0.0052267984 0.0037735985 -9.2891202 0 520900 -9.2891202 -9.2891202 0.00063929012 -0.00039814599 -0.00039951174 0.0027155281 -9.2891202 0 521000 -9.2891202 -9.2891202 0.00082873513 0.00044723324 -0.00042402981 0.002463002 -9.2891202 0 521076 -9.2891202 -9.2891202 -5.2289785e-06 1.3728468e-07 7.0000192e-06 -2.2824239e-05 -9.2891202 0 Loop time of 2.41448 on 1 procs for 536 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28902993556 -9.28912023369 -9.28912023369 Force two-norm initial, final = 0.0352386 6.40962e-08 Force max component initial, final = 0.0318835 6.04222e-08 Final line search alpha, max atom move = 1 6.04222e-08 Iterations, force evaluations = 536 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2371 | 2.2371 | 2.2371 | 0.0 | 92.65 Neigh | 0.0043108 | 0.0043108 | 0.0043108 | 0.0 | 0.18 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 0.63 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1571 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 521076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521076 -9.2891853 -9.2891853 0.60872839 4.0494076 -2.6638526 0.44063013 -9.2891853 0 521100 -9.2891861 -9.2891861 -0.0017646084 -0.0034713022 -0.0065056645 0.0046831414 -9.2891861 0 521200 -9.2891861 -9.2891861 -1.2644233e-05 0.00025451078 8.1233559e-05 -0.00037367704 -9.2891861 0 521300 -9.2891861 -9.2891861 -2.687611e-05 -0.00026751872 -7.4783925e-06 0.00019436878 -9.2891861 0 521400 -9.2891861 -9.2891861 -2.4350513e-06 9.0731103e-06 -1.4189372e-05 -2.1888925e-06 -9.2891861 0 521431 -9.2891861 -9.2891861 1.0899416e-09 3.0885362e-08 9.8678577e-09 -3.7483395e-08 -9.2891861 0 Loop time of 1.36262 on 1 procs for 355 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28918526967 -9.28918612114 -9.28918612114 Force two-norm initial, final = 0.0128825 3.33531e-09 Force max component initial, final = 0.0107176 7.43054e-10 Final line search alpha, max atom move = 0.5 3.71527e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 1.62 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.03 Other | | 0.09239 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521431 -9.2867223 -9.2867223 3.77138 1.3128833 -2.4074854 12.408742 -9.2867223 0 521500 -9.2868162 -9.2868162 -0.023245833 -0.0045982127 -0.016631223 -0.048508063 -9.2868162 0 521600 -9.2868166 -9.2868166 0.00050401952 -0.022286186 0.0019277497 0.021870495 -9.2868166 0 521700 -9.2868166 -9.2868166 -0.00019067416 0.00015223804 0.00017556098 -0.0008998215 -9.2868166 0 521786 -9.2868166 -9.2868166 -5.2926333e-07 3.5852347e-07 -2.2659675e-06 3.1965408e-07 -9.2868166 0 Loop time of 0.966318 on 1 procs for 355 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 = -9.2867223366 -9.28681655653 -9.28681655653 Force two-norm initial, final = 0.034521 1.96643e-07 Force max component initial, final = 0.0328429 4.04935e-08 Final line search alpha, max atom move = 0.5 2.02468e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90902 | 0.90902 | 0.90902 | 0.0 | 94.07 Neigh | 0.0036576 | 0.0036576 | 0.0036576 | 0.0 | 0.38 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 2.28 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.03119 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 521786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521786 -9.2820929 -9.2820929 8.3027468 0.97882855 -1.067458 24.99687 -9.2820929 0 521800 -9.2823633 -9.2823633 0.61199389 1.3532437 -5.0962624 5.5790004 -9.2823633 0 521900 -9.2824228 -9.2824228 0.42924696 0.40756783 0.49628907 0.38388397 -9.2824228 0 522000 -9.2824235 -9.2824235 0.052248677 -0.002121331 0.074810175 0.084057188 -9.2824235 0 522100 -9.2824238 -9.2824238 -0.045713618 0.044883109 -0.11319649 -0.068827476 -9.2824238 0 522200 -9.2824239 -9.2824239 0.011772551 0.011199056 0.015513292 0.0086053044 -9.2824239 0 522300 -9.2824239 -9.2824239 0.0030360228 0.0015463275 -0.0019238998 0.0094856407 -9.2824239 0 522400 -9.2824239 -9.2824239 0.0026561122 -0.00065627316 0.00091013003 0.0077144798 -9.2824239 0 522500 -9.2824239 -9.2824239 -0.0029937177 0.001188358 -0.010269689 0.00010017753 -9.2824239 0 522600 -9.2824239 -9.2824239 0.00022154119 0.00044654738 0.00035183898 -0.00013376279 -9.2824239 0 522700 -9.2824239 -9.2824239 -1.3065793e-05 -2.4502117e-05 -4.542547e-06 -1.0152716e-05 -9.2824239 0 522800 -9.2824239 -9.2824239 1.1561265e-07 1.3763965e-07 1.108437e-07 9.8354588e-08 -9.2824239 0 522807 -9.2824239 -9.2824239 6.8082576e-07 1.018502e-06 2.5336722e-07 7.7060808e-07 -9.2824239 0 Loop time of 2.55466 on 1 procs for 1021 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28209294059 -9.28242392021 -9.28242392021 Force two-norm initial, final = 0.0679955 3.45178e-09 Force max component initial, final = 0.0661713 2.69719e-09 Final line search alpha, max atom move = 1 2.69719e-09 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4159 | 2.4159 | 2.4159 | 0.0 | 94.57 Neigh | 0.0049188 | 0.0049188 | 0.0049188 | 0.0 | 0.19 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 1.12 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.05 Other | | 0.1037 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 522807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522807 -9.276265 -9.276265 11.996898 0.68255694 0.8406137 34.467524 -9.276265 0 522900 -9.276843 -9.276843 0.45964461 1.2297443 0.014131398 0.13505813 -9.276843 0 523000 -9.276849 -9.276849 -0.24640407 -0.4429863 -0.42967038 0.13344446 -9.276849 0 523100 -9.2768504 -9.2768504 -0.027462427 -0.027708206 0.22859551 -0.28327459 -9.2768504 0 523200 -9.276851 -9.276851 -0.0121849 0.0073846873 -0.058815978 0.01487659 -9.276851 0 523300 -9.2768511 -9.2768511 -0.0086934892 -0.0085148452 -0.0041322341 -0.013433388 -9.2768511 0 523400 -9.2768511 -9.2768511 -0.010821415 -0.021184995 -0.0013282561 -0.0099509946 -9.2768511 0 523500 -9.2768511 -9.2768511 -0.0032094958 -0.0053577087 -0.0035963919 -0.00067438679 -9.2768511 0 523600 -9.2768511 -9.2768511 -2.5109976e-05 -2.4038204e-06 -5.6819267e-05 -1.610684e-05 -9.2768511 0 523700 -9.2768511 -9.2768511 -4.8253838e-07 4.4135e-07 -1.1331339e-06 -7.5583127e-07 -9.2768511 0 523744 -9.2768511 -9.2768511 1.4225824e-07 1.0577958e-07 -2.4068876e-07 5.6168389e-07 -9.2768511 0 Loop time of 3.08471 on 1 procs for 937 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27626495837 -9.27685106225 -9.27685106225 Force two-norm initial, final = 0.0935192 1.64828e-09 Force max component initial, final = 0.0912694 1.48725e-09 Final line search alpha, max atom move = 1 1.48725e-09 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8928 | 2.8928 | 2.8928 | 0.0 | 93.78 Neigh | 0.0084136 | 0.0084136 | 0.0084136 | 0.0 | 0.27 Comm | 0.052077 | 0.052077 | 0.052077 | 0.0 | 1.69 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.13 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 523744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523744 -9.2701975 -9.2701975 12.728586 -1.0851382 1.3203339 37.950562 -9.2701975 0 523800 -9.270866 -9.270866 0.64512759 1.5949006 0.81333681 -0.47285458 -9.270866 0 523900 -9.2708792 -9.2708792 0.0093156837 0.037818601 -0.11764203 0.10777048 -9.2708792 0 524000 -9.2708794 -9.2708794 -0.01384821 0.017936534 0.010787124 -0.070268287 -9.2708794 0 524100 -9.2708794 -9.2708794 0.075680868 0.096439732 0.18794926 -0.057346384 -9.2708794 0 524200 -9.2708795 -9.2708795 -0.0053340376 0.030742725 -0.019026953 -0.027717885 -9.2708795 0 524300 -9.2708795 -9.2708795 -0.00028534688 -0.00074436047 -0.0002616374 0.00014995721 -9.2708795 0 524400 -9.2708795 -9.2708795 -3.1208615e-05 -1.6011731e-05 -3.5402524e-05 -4.2211589e-05 -9.2708795 0 524444 -9.2708795 -9.2708795 -2.1059657e-06 -1.6274327e-06 -2.9600444e-06 -1.7304199e-06 -9.2708795 0 Loop time of 2.29667 on 1 procs for 700 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27019751405 -9.27087946734 -9.27087946734 Force two-norm initial, final = 0.103004 1.02286e-08 Force max component initial, final = 0.100539 7.84508e-09 Final line search alpha, max atom move = 1 7.84508e-09 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1471 | 2.1471 | 2.1471 | 0.0 | 93.49 Neigh | 0.012101 | 0.012101 | 0.012101 | 0.0 | 0.53 Comm | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.98 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.04 Other | | 0.1138 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 524444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524444 -9.2644085 -9.2644085 12.834952 -1.0224115 1.5609106 37.966357 -9.2644085 0 524500 -9.2650599 -9.2650599 0.6227192 1.1266449 -0.52782731 1.2693401 -9.2650599 0 524600 -9.2650778 -9.2650778 -0.15567721 -0.16688064 -0.32213632 0.021985321 -9.2650778 0 524700 -9.2650811 -9.2650811 -0.026352563 -0.0252097 -0.10592651 0.052078519 -9.2650811 0 524800 -9.2650815 -9.2650815 0.037883808 0.037870246 0.025219409 0.050561769 -9.2650815 0 524900 -9.2650816 -9.2650816 0.00067153205 -0.0031796998 0.0022818308 0.0029124651 -9.2650816 0 525000 -9.2650817 -9.2650817 -0.0045438527 -0.0016288038 -0.0057854014 -0.0062173529 -9.2650817 0 525062 -9.2650817 -9.2650817 8.6304838e-05 0.00011110166 5.9215522e-05 8.8597328e-05 -9.2650817 0 Loop time of 1.80073 on 1 procs for 618 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2644084577 -9.26508165254 -9.26508165254 Force two-norm initial, final = 0.10305 4.73248e-07 Force max component initial, final = 0.100629 2.94649e-07 Final line search alpha, max atom move = 1 2.94649e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 95.02 Neigh | 0.0075114 | 0.0075114 | 0.0075114 | 0.0 | 0.42 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 1.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.04 Other | | 0.06171 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525062 -9.2628622 -9.2628622 4.3746621 1.0430802 -1.2090559 13.289962 -9.2628622 0 525100 -9.2629403 -9.2629403 -0.10209515 0.337784 -0.031342644 -0.61272681 -9.2629403 0 525200 -9.2629466 -9.2629466 0.096310613 0.092940376 -0.24375963 0.43975109 -9.2629466 0 525300 -9.2629494 -9.2629494 0.18449362 -0.1450386 0.29497967 0.40353978 -9.2629494 0 525400 -9.26295 -9.26295 0.012879891 0.12296134 -0.027080256 -0.057241411 -9.26295 0 525500 -9.2629502 -9.2629502 0.0048683306 0.0079502266 0.0041024327 0.0025523325 -9.2629502 0 525600 -9.2629502 -9.2629502 0.0061578839 0.0088911001 -0.00036573908 0.0099482908 -9.2629502 0 525700 -9.2629502 -9.2629502 0.010718094 0.011093035 0.0069009893 0.014160257 -9.2629502 0 525800 -9.2629502 -9.2629502 0.0023968996 0.00032821977 0.0060654609 0.00079701805 -9.2629502 0 525900 -9.2629502 -9.2629502 -0.00013081786 0.00019491916 -0.00029644051 -0.00029093224 -9.2629502 0 526000 -9.2629502 -9.2629502 -1.4677552e-06 -2.5946605e-06 -1.9541443e-06 1.4553911e-07 -9.2629502 0 526100 -9.2629502 -9.2629502 6.720713e-08 1.8852815e-08 -5.0204417e-08 2.3297299e-07 -9.2629502 0 526119 -9.2629502 -9.2629502 -1.5805564e-09 -1.2549931e-09 -1.5920254e-09 -1.8946507e-09 -9.2629502 0 Loop time of 3.20059 on 1 procs for 1057 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26286215843 -9.26295022517 -9.26295022517 Force two-norm initial, final = 0.0362752 1.73461e-10 Force max component initial, final = 0.0352427 4.21139e-11 Final line search alpha, max atom move = 0.5 2.1057e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.014 | 3.014 | 3.014 | 0.0 | 94.17 Neigh | 0.0038054 | 0.0038054 | 0.0038054 | 0.0 | 0.12 Comm | 0.032648 | 0.032648 | 0.032648 | 0.0 | 1.02 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.04 Other | | 0.1486 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526119 -9.2570567 -9.2570567 11.328927 -2.6503942 0.94838563 35.68879 -9.2570567 0 526200 -9.2576455 -9.2576455 -0.23905788 -1.2243293 -0.42271909 0.92987474 -9.2576455 0 526300 -9.2576507 -9.2576507 0.21093578 0.21406817 0.21522116 0.203518 -9.2576507 0 526400 -9.2576543 -9.2576543 0.54665582 0.47547697 0.63632421 0.52816627 -9.2576543 0 526500 -9.257655 -9.257655 -0.074959767 -0.06792925 -0.032699772 -0.12425028 -9.257655 0 526600 -9.2576551 -9.2576551 0.0075977432 0.03650843 0.00913538 -0.02285058 -9.2576551 0 526700 -9.2576551 -9.2576551 0.015151995 0.01960727 0.0094326135 0.016416101 -9.2576551 0 526800 -9.2576551 -9.2576551 0.00052302738 0.0012024732 -0.00293622 0.003302829 -9.2576551 0 526900 -9.2576551 -9.2576551 -0.00095591613 -0.0010908327 0.00014763455 -0.0019245502 -9.2576551 0 527000 -9.2576551 -9.2576551 -6.986983e-05 -0.00030990223 -5.9486983e-05 0.00015977972 -9.2576551 0 527065 -9.2576551 -9.2576551 -0.00025378865 -0.00079294489 0.00032719946 -0.00029562051 -9.2576551 0 Loop time of 2.78618 on 1 procs for 946 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25705669674 -9.25765507093 -9.25765507093 Force two-norm initial, final = 0.0970316 2.41427e-06 Force max component initial, final = 0.0946583 2.10436e-06 Final line search alpha, max atom move = 1 2.10436e-06 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6221 | 2.6221 | 2.6221 | 0.0 | 94.11 Neigh | 0.0081475 | 0.0081475 | 0.0081475 | 0.0 | 0.29 Comm | 0.029147 | 0.029147 | 0.029147 | 0.0 | 1.05 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.04 Other | | 0.1254 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527065 -9.2526534 -9.2526534 10.062147 -2.1985253 1.0381358 31.346831 -9.2526534 0 527100 -9.2530863 -9.2530863 0.83709505 3.9088359 2.8879785 -4.2855293 -9.2530863 0 527200 -9.2531049 -9.2531049 0.15686043 0.18094043 0.2063925 0.083248347 -9.2531049 0 527300 -9.2531053 -9.2531053 0.098273278 0.10125029 0.075200987 0.11836856 -9.2531053 0 527400 -9.2531054 -9.2531054 0.070834408 0.015201844 0.017704475 0.1795969 -9.2531054 0 527500 -9.2531058 -9.2531058 -0.016437746 -0.003973223 -0.0072229337 -0.038117081 -9.2531058 0 527600 -9.2531058 -9.2531058 -4.6965924e-05 -0.00012650438 -1.2806443e-05 -1.5869463e-06 -9.2531058 0 527638 -9.2531058 -9.2531058 -4.9587091e-06 -5.1934849e-06 -2.3287632e-06 -7.3538792e-06 -9.2531058 0 Loop time of 1.69603 on 1 procs for 573 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25265336544 -9.25310579927 -9.25310579927 Force two-norm initial, final = 0.0852169 4.4146e-08 Force max component initial, final = 0.0831827 1.95141e-08 Final line search alpha, max atom move = 1 1.95141e-08 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 94.04 Neigh | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.59 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 1.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.07233 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 527638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527638 -9.2489648 -9.2489648 8.4289908 -2.1100451 0.9030477 26.49397 -9.2489648 0 527700 -9.2492826 -9.2492826 0.038013872 0.32516854 -0.22529435 0.014167424 -9.2492826 0 527800 -9.2492902 -9.2492902 -0.018943817 -0.0546318 -0.018862575 0.016662923 -9.2492902 0 527900 -9.2492902 -9.2492902 -0.00067884244 -0.0021354503 0.00039407881 -0.00029515581 -9.2492902 0 528000 -9.2492902 -9.2492902 -0.0022309974 -0.0058539887 3.0018858e-05 -0.00086902236 -9.2492902 0 528100 -9.2492902 -9.2492902 -6.2197177e-06 2.2693047e-05 -2.2583737e-05 -1.8768463e-05 -9.2492902 0 528200 -9.2492902 -9.2492902 -2.3762565e-08 -2.2666408e-07 3.0886887e-07 -1.5349248e-07 -9.2492902 0 528284 -9.2492902 -9.2492902 9.9112169e-09 2.6463903e-08 5.4397526e-09 -2.1700048e-09 -9.2492902 0 Loop time of 2.13457 on 1 procs for 646 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24896477405 -9.24929021576 -9.24929021576 Force two-norm initial, final = 0.0720726 7.21982e-11 Force max component initial, final = 0.0703352 7.02847e-11 Final line search alpha, max atom move = 1 7.02847e-11 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0156 | 2.0156 | 2.0156 | 0.0 | 94.43 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 0.48 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 0.92 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.04 Other | | 0.08806 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 528284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528284 -9.2460042 -9.2460042 6.1509572 -2.385744 0.31453334 20.524082 -9.2460042 0 528300 -9.2461806 -9.2461806 -0.60204388 -0.60998772 -0.21818361 -0.97796031 -9.2461806 0 528400 -9.2462062 -9.2462062 0.038025406 -0.1447842 0.095546539 0.16331388 -9.2462062 0 528500 -9.2462072 -9.2462072 0.050710937 0.01053807 -0.065997939 0.20759268 -9.2462072 0 528600 -9.2462082 -9.2462082 0.0023281036 -0.13716638 0.07181053 0.072340164 -9.2462082 0 528700 -9.2462099 -9.2462099 0.008926698 0.0059838473 0.015788628 0.0050076192 -9.2462099 0 528800 -9.2462099 -9.2462099 0.0064505037 -0.0084831492 0.0085679106 0.01926675 -9.2462099 0 528900 -9.2462099 -9.2462099 1.1325927e-05 1.5509505e-05 -1.6631933e-05 3.510021e-05 -9.2462099 0 528989 -9.2462099 -9.2462099 2.8655687e-08 -1.4253143e-07 4.2547767e-07 -1.9697918e-07 -9.2462099 0 Loop time of 2.19089 on 1 procs for 705 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 = -9.24600416136 -9.24620991985 -9.24620991985 Force two-norm initial, final = 0.0560736 1.57893e-09 Force max component initial, final = 0.0545068 1.13026e-09 Final line search alpha, max atom move = 0.5 5.65128e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0722 | 2.0722 | 2.0722 | 0.0 | 94.58 Neigh | 0.0056088 | 0.0056088 | 0.0056088 | 0.0 | 0.26 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 0.87 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.04 Other | | 0.0931 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528989 -9.2437416 -9.2437416 5.1644254 -1.5233736 0.54813051 16.468519 -9.2437416 0 529000 -9.2438435 -9.2438435 -1.1967119 1.9265811 -2.5338992 -2.9828176 -9.2438435 0 529100 -9.24387 -9.24387 0.0018029903 0.14999312 -0.07074055 -0.073843597 -9.24387 0 529200 -9.2438702 -9.2438702 0.076157422 0.073117092 0.085834996 0.069520178 -9.2438702 0 529300 -9.2438703 -9.2438703 -0.0040270525 0.00057656032 -0.0042780905 -0.0083796274 -9.2438703 0 529400 -9.2438703 -9.2438703 9.00081e-05 -0.00097889814 0.00081229837 0.00043662407 -9.2438703 0 529500 -9.2438703 -9.2438703 -0.00057316541 -0.0012438376 0.0010317659 -0.0015074246 -9.2438703 0 529600 -9.2438703 -9.2438703 4.3915991e-06 6.7360483e-06 2.313885e-09 6.436435e-06 -9.2438703 0 529697 -9.2438703 -9.2438703 -7.0493592e-07 -4.3329715e-06 -5.9617068e-08 2.2777808e-06 -9.2438703 0 Loop time of 1.78342 on 1 procs for 708 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24374159427 -9.24387028429 -9.24387028429 Force two-norm initial, final = 0.0448481 1.30418e-08 Force max component initial, final = 0.0437488 1.15136e-08 Final line search alpha, max atom move = 1 1.15136e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6855 | 1.6855 | 1.6855 | 0.0 | 94.51 Neigh | 0.0066059 | 0.0066059 | 0.0066059 | 0.0 | 0.37 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 1.07 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.07143 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 529697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529697 -9.242159 -9.242159 3.6123172 -1.1069843 0.37765376 11.566282 -9.242159 0 529700 -9.2421639 -9.2421639 2.7586482 1.4722638 1.0976146 5.7060663 -9.2421639 0 529800 -9.2422234 -9.2422234 0.0018809227 0.011213705 0.019917626 -0.025488563 -9.2422234 0 529900 -9.2422234 -9.2422234 -0.023442227 -0.04525406 -0.043255587 0.018182966 -9.2422234 0 530000 -9.2422234 -9.2422234 0.00018500653 0.00055315366 0.0004448139 -0.00044294797 -9.2422234 0 530025 -9.2422234 -9.2422234 8.79002e-05 9.7041367e-05 9.8763263e-05 6.789597e-05 -9.2422234 0 Loop time of 0.6763 on 1 procs for 328 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 = -9.2421589757 -9.24222341199 -9.24222341199 Force two-norm initial, final = 0.0315069 4.87519e-07 Force max component initial, final = 0.0307333 2.6247e-07 Final line search alpha, max atom move = 1 2.6247e-07 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63927 | 0.63927 | 0.63927 | 0.0 | 94.52 Neigh | 0.0028553 | 0.0028553 | 0.0028553 | 0.0 | 0.42 Comm | 0.0083241 | 0.0083241 | 0.0083241 | 0.0 | 1.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.04 Other | | 0.02548 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 530025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530025 -9.2412262 -9.2412262 2.1202869 -0.65619024 0.21156657 6.8054843 -9.2412262 0 530100 -9.2412473 -9.2412473 -0.12038691 -0.44506514 0.12026143 -0.036357028 -9.2412473 0 530200 -9.2412484 -9.2412484 -0.03777117 -0.096675912 -0.056615744 0.039978145 -9.2412484 0 530300 -9.2412488 -9.2412488 0.043815423 -0.0059568217 0.15539662 -0.017993532 -9.2412488 0 530400 -9.2412489 -9.2412489 -0.010093527 -0.0026245652 -0.02649475 -0.001161265 -9.2412489 0 530484 -9.2412489 -9.2412489 7.9896058e-05 0.00022966784 0.00028724099 -0.00027722065 -9.2412489 0 Loop time of 1.09054 on 1 procs for 459 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 = -9.24122618319 -9.24124886016 -9.24124886016 Force two-norm initial, final = 0.0185391 1.56959e-06 Force max component initial, final = 0.0180863 7.63447e-07 Final line search alpha, max atom move = 1 7.63447e-07 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 94.82 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.20 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 1.20 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.04059 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530484 -9.2409308 -9.2409308 0.6813719 -0.19441849 0.050892817 2.1876414 -9.2409308 0 530500 -9.2409329 -9.2409329 0.10959315 0.10048286 0.27597407 -0.04767746 -9.2409329 0 530600 -9.2409332 -9.2409332 0.0023265232 0.0018034327 0.00017579545 0.0050003414 -9.2409332 0 530700 -9.2409332 -9.2409332 0.0012701888 0.0030138298 0.00018422177 0.00061251488 -9.2409332 0 530800 -9.2409332 -9.2409332 0.00074991093 0.0018549182 0.0012994021 -0.00090458751 -9.2409332 0 530844 -9.2409332 -9.2409332 8.4584095e-08 -3.8259133e-05 6.0173048e-05 -2.1660162e-05 -9.2409332 0 Loop time of 1.05888 on 1 procs for 360 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24093077356 -9.2409331643 -9.2409331643 Force two-norm initial, final = 0.00595478 3.09079e-07 Force max component initial, final = 0.0058145 1.59938e-07 Final line search alpha, max atom move = 0.5 7.9969e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98505 | 0.98505 | 0.98505 | 0.0 | 93.03 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.07 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 2.45 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.04 Other | | 0.04658 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530844 -9.241269 -9.241269 -0.71489115 0.25911383 -0.10517304 -2.2986142 -9.241269 0 530900 -9.2412716 -9.2412716 -0.011967127 -0.0086408177 0.010631403 -0.037891965 -9.2412716 0 531000 -9.2412717 -9.2412717 -0.0026389068 -0.00083409329 -0.0032434597 -0.0038391675 -9.2412717 0 531100 -9.2412717 -9.2412717 -7.2316832e-05 -0.00016575397 2.5541536e-06 -5.3750683e-05 -9.2412717 0 531200 -9.2412717 -9.2412717 1.2730912e-05 5.8753695e-05 2.2644335e-05 -4.3205295e-05 -9.2412717 0 531202 -9.2412717 -9.2412717 -2.866339e-08 -2.3047101e-07 -4.8733161e-08 1.93214e-07 -9.2412717 0 Loop time of 0.881665 on 1 procs for 358 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24126899128 -9.24127166288 -9.24127166288 Force two-norm initial, final = 0.0062747 1.50698e-08 Force max component initial, final = 0.00610966 3.69164e-09 Final line search alpha, max atom move = 0.5 1.84582e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84178 | 0.84178 | 0.84178 | 0.0 | 95.48 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Comm | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 1.07 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.02921 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531202 -9.242246 -9.242246 -2.0794908 0.68875483 -0.25672234 -6.670505 -9.242246 0 531300 -9.2422683 -9.2422683 -0.3680072 -0.27361034 -0.45379111 -0.37662015 -9.2422683 0 531400 -9.2422689 -9.2422689 0.031967353 0.090741702 -0.090323084 0.095483441 -9.2422689 0 531500 -9.242269 -9.242269 0.0085600445 0.041384967 -0.0073140595 -0.0083907741 -9.242269 0 531600 -9.242269 -9.242269 -0.010251695 -0.018013493 -0.0021306506 -0.01061094 -9.242269 0 531700 -9.242269 -9.242269 -0.0074355662 -0.016056046 2.7206643e-06 -0.0062533738 -9.242269 0 531800 -9.242269 -9.242269 5.016478e-06 0.00048857918 -0.00052523785 5.1708109e-05 -9.242269 0 531900 -9.242269 -9.242269 0.00017171107 0.00017566125 -0.00017133318 0.00051080513 -9.242269 0 531908 -9.242269 -9.242269 -1.8935255e-08 -4.601303e-08 3.9809155e-07 -4.0888428e-07 -9.242269 0 Loop time of 2.2443 on 1 procs for 706 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 = -9.24224604495 -9.24226901329 -9.24226901329 Force two-norm initial, final = 0.018187 1.11548e-07 Force max component initial, final = 0.0177294 2.32943e-08 Final line search alpha, max atom move = 0.5 1.16472e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1249 | 2.1249 | 2.1249 | 0.0 | 94.68 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.03 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 0.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.09757 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531908 -9.2438756 -9.2438756 -3.4221625 1.0784348 -0.40416765 -10.940755 -9.2438756 0 532000 -9.2439358 -9.2439358 0.010947407 -0.57499585 0.41387639 0.19396168 -9.2439358 0 532100 -9.243938 -9.243938 0.21563122 -0.057878947 0.47203484 0.23273777 -9.243938 0 532200 -9.2439386 -9.2439386 0.012227731 -0.012231295 0.08619088 -0.037276393 -9.2439386 0 532300 -9.2439386 -9.2439386 -0.019724609 -0.045303092 -0.021181348 0.0073106133 -9.2439386 0 532400 -9.2439386 -9.2439386 -0.0030678381 -0.0041987233 -0.0075639458 0.0025591548 -9.2439386 0 532500 -9.2439386 -9.2439386 -0.00058681004 -0.0021195067 -0.0046379403 0.0049970169 -9.2439386 0 532600 -9.2439386 -9.2439386 0.00013170646 -0.00031617036 0.00028153139 0.00042975833 -9.2439386 0 532621 -9.2439386 -9.2439386 4.2668028e-06 -2.7759523e-05 -2.7681885e-05 6.8241817e-05 -9.2439386 0 Loop time of 2.06359 on 1 procs for 713 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24387559171 -9.24393863121 -9.24393863121 Force two-norm initial, final = 0.0298148 2.12741e-07 Force max component initial, final = 0.0290761 1.81359e-07 Final line search alpha, max atom move = 1 1.81359e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9616 | 1.9616 | 1.9616 | 0.0 | 95.06 Neigh | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.09 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 0.96 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.07936 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532621 -9.246178 -9.246178 -4.7487582 1.4113584 -0.54674436 -15.110889 -9.246178 0 532700 -9.2462995 -9.2462995 -0.29001433 0.25095198 -0.39824653 -0.72274843 -9.2462995 0 532800 -9.2463008 -9.2463008 -0.00018717887 0.1693197 -0.045799824 -0.12408141 -9.2463008 0 532900 -9.2463008 -9.2463008 0.0081331711 0.026183809 -0.0028618002 0.0010775043 -9.2463008 0 533000 -9.2463008 -9.2463008 0.0010472813 0.0035958354 0.0042471392 -0.0047011306 -9.2463008 0 533100 -9.2463008 -9.2463008 -0.00038062287 7.3326493e-05 -1.6019205e-05 -0.0011991759 -9.2463008 0 533200 -9.2463008 -9.2463008 -0.00085952196 -0.00078097327 -0.00078240272 -0.0010151899 -9.2463008 0 533300 -9.2463008 -9.2463008 -4.9894773e-05 -8.2845111e-05 -7.8040918e-05 1.120171e-05 -9.2463008 0 533325 -9.2463008 -9.2463008 -1.6418547e-06 -2.8913223e-06 -2.8189487e-06 7.8470687e-07 -9.2463008 0 Loop time of 2.45004 on 1 procs for 704 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 = -9.24617803706 -9.24630080587 -9.24630080587 Force two-norm initial, final = 0.0411584 1.44962e-08 Force max component initial, final = 0.0401516 7.68058e-09 Final line search alpha, max atom move = 0.5 3.84029e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3346 | 2.3346 | 2.3346 | 0.0 | 95.29 Neigh | 0.0047226 | 0.0047226 | 0.0047226 | 0.0 | 0.19 Comm | 0.036591 | 0.036591 | 0.036591 | 0.0 | 1.49 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.03 Other | | 0.07322 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533325 -9.2491841 -9.2491841 -5.4406316 2.4573189 -0.54501021 -18.234203 -9.2491841 0 533400 -9.2493716 -9.2493716 0.050444988 0.98161348 0.034267498 -0.86454602 -9.2493716 0 533500 -9.2493781 -9.2493781 0.0014544919 0.0375496 0.087053349 -0.12023947 -9.2493781 0 533600 -9.2493784 -9.2493784 0.13344819 0.00082871998 0.21808327 0.18143259 -9.2493784 0 533700 -9.2493787 -9.2493787 0.068437644 0.12740512 0.20179073 -0.12388292 -9.2493787 0 533800 -9.2493787 -9.2493787 0.0010157945 0.0076145393 -0.0035205098 -0.0010466459 -9.2493787 0 533900 -9.2493787 -9.2493787 5.2006018e-06 2.1505921e-06 9.7691235e-06 3.68209e-06 -9.2493787 0 533958 -9.2493787 -9.2493787 3.2269151e-06 -8.4747098e-07 -1.8362173e-06 1.2364434e-05 -9.2493787 0 Loop time of 2.40712 on 1 procs for 633 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24918410593 -9.24937868328 -9.24937868328 Force two-norm initial, final = 0.049952 3.379e-08 Force max component initial, final = 0.0484389 3.2846e-08 Final line search alpha, max atom move = 1 3.2846e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2547 | 2.2547 | 2.2547 | 0.0 | 93.67 Neigh | 0.0091343 | 0.0091343 | 0.0091343 | 0.0 | 0.38 Comm | 0.04449 | 0.04449 | 0.04449 | 0.0 | 1.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.03 Other | | 0.09789 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 533958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533958 -9.2529347 -9.2529347 -6.7456413 2.6022025 -0.67227339 -22.166853 -9.2529347 0 534000 -9.2531952 -9.2531952 -0.8861542 -2.5988717 1.4084556 -1.4680466 -9.2531952 0 534100 -9.2532146 -9.2532146 0.81368892 1.4720448 0.98633594 -0.01731398 -9.2532146 0 534200 -9.2532203 -9.2532203 -0.19014471 -0.20688988 -0.47534007 0.11179581 -9.2532203 0 534300 -9.2532209 -9.2532209 -0.038346364 0.046284472 0.013953828 -0.17527739 -9.2532209 0 534400 -9.253221 -9.253221 -0.065661587 0.006440915 -0.092147724 -0.11127795 -9.253221 0 534500 -9.2532211 -9.2532211 0.001484271 0.00016179918 0.0029938021 0.0012972118 -9.2532211 0 534600 -9.2532211 -9.2532211 -0.00034160056 -3.8168505e-06 -0.00042594484 -0.00059503998 -9.2532211 0 534664 -9.2532211 -9.2532211 5.1002592e-08 9.7596874e-07 -5.7636277e-07 -2.465982e-07 -9.2532211 0 Loop time of 1.88114 on 1 procs for 706 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25293465155 -9.25322105236 -9.25322105236 Force two-norm initial, final = 0.0605812 1.88257e-07 Force max component initial, final = 0.0588677 4.28585e-08 Final line search alpha, max atom move = 0.5 2.14292e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7672 | 1.7672 | 1.7672 | 0.0 | 93.94 Neigh | 0.01571 | 0.01571 | 0.01571 | 0.0 | 0.84 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 1.13 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.04 Other | | 0.07597 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 33 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534664 -9.25739 -9.25739 -8.5612623 1.8176224 -0.89888965 -26.60252 -9.25739 0 534700 -9.2577716 -9.2577716 0.26172128 -0.32329962 -0.67032755 1.778791 -9.2577716 0 534800 -9.2577964 -9.2577964 0.086726171 0.064290256 0.13862787 0.057260384 -9.2577964 0 534900 -9.2577966 -9.2577966 0.011230771 -0.0030078029 -0.04690703 0.083607147 -9.2577966 0 535000 -9.2577967 -9.2577967 0.018679162 0.014714224 0.020640532 0.02068273 -9.2577967 0 535100 -9.2577967 -9.2577967 0.0060786725 0.012843527 0.00049440623 0.0048980846 -9.2577967 0 535200 -9.2577967 -9.2577967 0.0026757667 -0.003920996 0.0085163986 0.0034318974 -9.2577967 0 535300 -9.2577967 -9.2577967 -0.005143212 -0.005379648 -0.0030180517 -0.0070319361 -9.2577967 0 535400 -9.2577967 -9.2577967 0.00034439066 0.00046142324 0.00048072666 9.1022089e-05 -9.2577967 0 535500 -9.2577967 -9.2577967 3.0414354e-06 -2.751974e-07 7.7648094e-06 1.6346941e-06 -9.2577967 0 535600 -9.2577967 -9.2577967 1.204775e-09 1.2451997e-09 2.1073036e-09 2.6182182e-10 -9.2577967 0 535700 -9.2577967 -9.2577967 4.3412176e-11 9.3869383e-11 1.8383431e-10 -1.4746717e-10 -9.2577967 0 Loop time of 2.46407 on 1 procs for 1036 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2573900084 -9.25779666138 -9.25779666138 Force two-norm initial, final = 0.0723107 8.0717e-13 Force max component initial, final = 0.0706226 4.87844e-13 Final line search alpha, max atom move = 1 4.87844e-13 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3338 | 2.3338 | 2.3338 | 0.0 | 94.71 Neigh | 0.0072529 | 0.0072529 | 0.0072529 | 0.0 | 0.29 Comm | 0.028958 | 0.028958 | 0.028958 | 0.0 | 1.18 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.05 Other | | 0.09265 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 535700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535700 -9.2625757 -9.2625757 -9.9786681 1.3102204 -0.77647815 -30.469746 -9.2625757 0 535800 -9.2631024 -9.2631024 -0.19174262 -0.20868447 -0.057737092 -0.3088063 -9.2631024 0 535900 -9.2631059 -9.2631059 -0.020383106 -0.035058494 -0.011559796 -0.014531027 -9.2631059 0 536000 -9.2631059 -9.2631059 0.021038771 0.01380042 0.04142953 0.0078863633 -9.2631059 0 536100 -9.2631059 -9.2631059 0.0026398614 0.0078912177 0.024404946 -0.024376579 -9.2631059 0 536200 -9.2631059 -9.2631059 0.0027366425 0.0025094737 0.0059342307 -0.0002337769 -9.2631059 0 536300 -9.2631059 -9.2631059 0.0010840568 0.001141552 0.00071849232 0.0013921261 -9.2631059 0 536400 -9.2631059 -9.2631059 0.00041593012 0.00036719394 -0.00057054881 0.0014511452 -9.2631059 0 536409 -9.2631059 -9.2631059 0.00029097784 -0.00019412834 -0.00028152587 0.0013485877 -9.2631059 0 Loop time of 1.89378 on 1 procs for 709 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26257572389 -9.26310590158 -9.26310590158 Force two-norm initial, final = 0.0826196 3.70552e-06 Force max component initial, final = 0.0808542 3.5787e-06 Final line search alpha, max atom move = 1 3.5787e-06 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7771 | 1.7771 | 1.7771 | 0.0 | 93.84 Neigh | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.79 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 1.11 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.07981 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 536409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536409 -9.2684184 -9.2684184 -10.55504 1.0754045 -1.39767 -31.342854 -9.2684184 0 536500 -9.2690311 -9.2690311 -0.3598508 0.048198312 -0.93539158 -0.19235914 -9.2690311 0 536600 -9.2690327 -9.2690327 0.042818087 0.053111831 0.058591635 0.016750795 -9.2690327 0 536700 -9.2690328 -9.2690328 0.0045478153 0.014462333 0.0015898761 -0.0024087632 -9.2690328 0 536800 -9.2690328 -9.2690328 -0.0003930249 -0.0013224569 -0.0015997801 0.0017431623 -9.2690328 0 536900 -9.2690328 -9.2690328 -0.0019725308 -0.0030774405 -0.0016407685 -0.0011993833 -9.2690328 0 537000 -9.2690328 -9.2690328 8.3874672e-05 0.00017585051 0.00016790313 -9.2129621e-05 -9.2690328 0 537100 -9.2690328 -9.2690328 0.00022148402 0.00015763565 0.00013339933 0.00037341708 -9.2690328 0 537112 -9.2690328 -9.2690328 0.00016534652 0.00021241673 -3.9590647e-05 0.00032321347 -9.2690328 0 Loop time of 1.90213 on 1 procs for 703 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2684183804 -9.26903278482 -9.26903278482 Force two-norm initial, final = 0.0851693 1.04576e-06 Force max component initial, final = 0.0831302 8.57272e-07 Final line search alpha, max atom move = 1 8.57272e-07 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8017 | 1.8017 | 1.8017 | 0.0 | 94.72 Neigh | 0.013977 | 0.013977 | 0.013977 | 0.0 | 0.73 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 1.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Other | | 0.06439 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 537112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537112 -9.2746773 -9.2746773 -10.994895 0.65321485 -0.83508149 -32.802818 -9.2746773 0 537200 -9.2753242 -9.2753242 -0.17144768 0.91704463 -0.40787901 -1.0235087 -9.2753242 0 537300 -9.2753316 -9.2753316 0.031578774 -0.008636028 0.079087598 0.024284752 -9.2753316 0 537400 -9.2753317 -9.2753317 -0.0017836097 -0.0030968086 -0.00015040426 -0.0021036164 -9.2753317 0 537500 -9.2753317 -9.2753317 0.00024863589 -0.0036056039 0.0050710906 -0.00071957908 -9.2753317 0 537600 -9.2753317 -9.2753317 0.0012437878 0.00080124735 0.0014384728 0.0014916432 -9.2753317 0 537700 -9.2753317 -9.2753317 0.00051731788 0.0017261535 0.00015564364 -0.00032984352 -9.2753317 0 537800 -9.2753317 -9.2753317 -1.5997563e-05 -6.8092743e-05 6.5798748e-05 -4.5698693e-05 -9.2753317 0 537818 -9.2753317 -9.2753317 8.2020263e-09 -2.3893607e-07 1.6837707e-07 9.5165081e-08 -9.2753317 0 Loop time of 1.77272 on 1 procs for 706 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27467725925 -9.27533173067 -9.27533173067 Force two-norm initial, final = 0.0889697 4.07383e-08 Force max component initial, final = 0.0869564 6.73992e-09 Final line search alpha, max atom move = 0.5 3.36996e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 93.37 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 0.63 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 1.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.0842 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 537818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537818 -9.2808853 -9.2808853 -10.947274 -1.1431835 -0.35127816 -31.347359 -9.2808853 0 537900 -9.2814813 -9.2814813 -0.17249191 -1.0745347 0.0959073 0.46115165 -9.2814813 0 538000 -9.2814881 -9.2814881 0.0021612108 0.023235952 -0.010476343 -0.0062759767 -9.2814881 0 538100 -9.2814883 -9.2814883 0.0093622359 -0.018176021 0.021818153 0.024444576 -9.2814883 0 538200 -9.2814883 -9.2814883 0.0004984841 0.0037883708 0.00098882194 -0.0032817404 -9.2814883 0 538300 -9.2814883 -9.2814883 0.006901547 0.006618831 0.0061140905 0.0079717194 -9.2814883 0 538400 -9.2814883 -9.2814883 4.8877547e-07 -1.2235865e-05 8.7044464e-06 4.9977452e-06 -9.2814883 0 538415 -9.2814883 -9.2814883 5.7788586e-06 -5.7997067e-06 1.4244052e-05 8.8922305e-06 -9.2814883 0 Loop time of 2.17821 on 1 procs for 597 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 = -9.28088531221 -9.28148833418 -9.28148833418 Force two-norm initial, final = 0.0850451 4.72809e-08 Force max component initial, final = 0.0830557 3.77232e-08 Final line search alpha, max atom move = 1 3.77232e-08 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0071 | 2.0071 | 2.0071 | 0.0 | 92.14 Neigh | 0.016523 | 0.016523 | 0.016523 | 0.0 | 0.76 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.135 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 Dangerous builds = 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 : 538415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538415 -9.2862897 -9.2862897 -9.0936364 -1.5504377 0.51832923 -26.248801 -9.2862897 0 538500 -9.2867091 -9.2867091 0.6191112 -0.4935731 1.1850543 1.1658524 -9.2867091 0 538600 -9.2867118 -9.2867118 -0.01812357 0.012952158 -0.05155326 -0.015769609 -9.2867118 0 538700 -9.2867119 -9.2867119 -0.024641806 0.018718233 -0.061999724 -0.030643927 -9.2867119 0 538800 -9.286712 -9.286712 0.015605159 0.018768166 0.009755383 0.018291927 -9.286712 0 538837 -9.286712 -9.286712 7.7242402e-05 -0.00066363363 0.0013212683 -0.0004259075 -9.286712 0 Loop time of 1.13346 on 1 procs for 422 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 = -9.28628966601 -9.28671198441 -9.28671198441 Force two-norm initial, final = 0.0713067 4.52941e-06 Force max component initial, final = 0.0695133 3.49773e-06 Final line search alpha, max atom move = 1 3.49773e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 93.19 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 2.61 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 1.06 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.03508 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 22 Dangerous builds = 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 : 538837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538837 -9.2899592 -9.2899592 -5.8010448 -2.0620698 1.8062641 -17.147329 -9.2899592 0 538900 -9.2901333 -9.2901333 0.25953546 0.22477908 0.17368782 0.38013947 -9.2901333 0 539000 -9.290136 -9.290136 -0.076967878 -0.049137779 -0.085766167 -0.095999689 -9.290136 0 539100 -9.290136 -9.290136 -0.0092608159 -0.013329293 -0.0028429674 -0.011610187 -9.290136 0 539200 -9.290136 -9.290136 -0.00081514168 -0.00082929145 -0.00081084386 -0.00080528974 -9.290136 0 539218 -9.290136 -9.290136 -0.00050514976 -0.00017274307 -0.00023455903 -0.0011081472 -9.290136 0 Loop time of 1.21809 on 1 procs for 381 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 = -9.28995923263 -9.29013602897 -9.29013602897 Force two-norm initial, final = 0.0470662 3.55665e-06 Force max component initial, final = 0.0453929 2.93372e-06 Final line search alpha, max atom move = 1 2.93372e-06 Iterations, force evaluations = 381 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 94.92 Neigh | 0.0059958 | 0.0059958 | 0.0059958 | 0.0 | 0.49 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 0.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.04 Other | | 0.04462 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 539218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539218 -9.2911411 -9.2911411 -1.9146552 -3.8772839 3.120848 -4.9875298 -9.2911411 0 539300 -9.2911561 -9.2911561 0.0049524249 0.01340132 -0.040911125 0.04236708 -9.2911561 0 539400 -9.2911561 -9.2911561 0.017051834 0.0085706885 0.018691879 0.023892934 -9.2911561 0 539500 -9.2911561 -9.2911561 0.0005846678 6.07836e-05 0.0010822517 0.00061096812 -9.2911561 0 539564 -9.2911561 -9.2911561 -8.736721e-05 -0.00013117475 -9.5013187e-05 -3.5913691e-05 -9.2911561 0 Loop time of 1.1485 on 1 procs for 346 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 = -9.29114111477 -9.29115611256 -9.29115611256 Force two-norm initial, final = 0.0188807 4.40518e-07 Force max component initial, final = 0.0132001 3.47171e-07 Final line search alpha, max atom move = 1 3.47171e-07 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 93.37 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 1.31 Comm | 0.010704 | 0.010704 | 0.010704 | 0.0 | 0.93 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.03 Other | | 0.04999 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539564 -9.2897203 -9.2897203 2.6094681 -4.5981493 4.4330859 7.9934675 -9.2897203 0 539600 -9.2897534 -9.2897534 0.18033622 0.097384002 -0.13653583 0.58016048 -9.2897534 0 539700 -9.2897569 -9.2897569 -0.041784735 0.23539687 -0.042865224 -0.31788585 -9.2897569 0 539800 -9.2897574 -9.2897574 0.0014125877 -0.02539993 -0.00079903583 0.030436729 -9.2897574 0 539900 -9.2897574 -9.2897574 -0.0092821876 0.015685384 -0.027836748 -0.015695199 -9.2897574 0 540000 -9.2897574 -9.2897574 -0.022524676 -0.030970215 -0.03753459 0.00093077691 -9.2897574 0 540100 -9.2897574 -9.2897574 0.0011053546 2.1770551e-05 0.00031539088 0.0029789025 -9.2897574 0 540134 -9.2897574 -9.2897574 2.114028e-05 3.8453359e-05 3.2620389e-05 -7.6529091e-06 -9.2897574 0 Loop time of 1.53772 on 1 procs for 570 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 = -9.28972025932 -9.28975743512 -9.28975743512 Force two-norm initial, final = 0.0274951 1.51617e-07 Force max component initial, final = 0.0211541 1.01789e-07 Final line search alpha, max atom move = 1 1.01789e-07 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 93.99 Neigh | 0.0031397 | 0.0031397 | 0.0031397 | 0.0 | 0.20 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 1.12 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.07129 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 540134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540134 -9.2863545 -9.2863545 6.2816901 -4.8986379 5.2588077 18.4849 -9.2863545 0 540200 -9.2865321 -9.2865321 -0.44785503 0.32986942 -1.1514831 -0.52195136 -9.2865321 0 540300 -9.286536 -9.286536 0.031627297 -0.21833154 0.18605129 0.12716214 -9.286536 0 540400 -9.2865366 -9.2865366 0.14140073 0.23351264 0.16440079 0.026288757 -9.2865366 0 540500 -9.2865369 -9.2865369 -0.068703463 -0.022858224 -0.10954249 -0.073709672 -9.2865369 0 540600 -9.286537 -9.286537 0.00018515725 -0.0074403739 0.018533476 -0.01053763 -9.286537 0 540700 -9.286537 -9.286537 0.010609626 0.019745144 0.0090154922 0.0030682428 -9.286537 0 540800 -9.286537 -9.286537 0.014912792 0.022007594 0.0079950036 0.014735779 -9.286537 0 540900 -9.286537 -9.286537 -2.922949e-05 0.000358342 0.00041665419 -0.00086268466 -9.286537 0 541000 -9.286537 -9.286537 -0.00031325508 0.00011879917 0.00013568884 -0.0011942532 -9.286537 0 541092 -9.286537 -9.286537 -0.00033224362 -5.4392206e-05 -1.1926856e-05 -0.0009304118 -9.286537 0 Loop time of 3.09655 on 1 procs for 958 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 = -9.28635449961 -9.28653696551 -9.28653696551 Force two-norm initial, final = 0.053628 2.47212e-06 Force max component initial, final = 0.0489236 2.46235e-06 Final line search alpha, max atom move = 1 2.46235e-06 Iterations, force evaluations = 958 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8964 | 2.8964 | 2.8964 | 0.0 | 93.54 Neigh | 0.0059574 | 0.0059574 | 0.0059574 | 0.0 | 0.19 Comm | 0.042945 | 0.042945 | 0.042945 | 0.0 | 1.39 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.04 Other | | 0.1499 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 541092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541092 -9.28202 -9.28202 8.7421078 -4.0330002 5.4699083 24.789415 -9.28202 0 541100 -9.2822327 -9.2822327 -0.97703385 0.17160326 -1.2758977 -1.8268071 -9.2822327 0 541200 -9.2823263 -9.2823263 0.058950579 0.022976857 0.37581882 -0.22194394 -9.2823263 0 541300 -9.2823313 -9.2823313 0.077965055 0.17904466 -0.21542105 0.27027156 -9.2823313 0 541400 -9.2823329 -9.2823329 0.25289583 0.55997687 -0.074281647 0.27299226 -9.2823329 0 541500 -9.282334 -9.282334 0.0065327209 -0.0090849923 0.052122629 -0.023439474 -9.282334 0 541600 -9.282334 -9.282334 0.013751317 0.0060697274 0.032957392 0.0022268328 -9.282334 0 541700 -9.282334 -9.282334 0.013126303 0.026926677 0.021228419 -0.0087761849 -9.282334 0 541800 -9.282334 -9.282334 -0.00051488728 0.020598685 -0.012303587 -0.0098397597 -9.282334 0 541900 -9.282334 -9.282334 3.9823814e-05 0.00016158771 3.8865831e-05 -8.0982094e-05 -9.282334 0 541935 -9.282334 -9.282334 -7.9726301e-06 -7.2657695e-06 -1.6693091e-05 4.0969814e-08 -9.282334 0 Loop time of 2.96816 on 1 procs for 843 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 = -9.28202003383 -9.28233403793 -9.28233403793 Force two-norm initial, final = 0.0695983 6.49856e-08 Force max component initial, final = 0.0656246 4.42013e-08 Final line search alpha, max atom move = 1 4.42013e-08 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8004 | 2.8004 | 2.8004 | 0.0 | 94.35 Neigh | 0.0044355 | 0.0044355 | 0.0044355 | 0.0 | 0.15 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 1.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.1226 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 541935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541935 -9.277517 -9.277517 9.0978444 -4.5556892 5.1649071 26.684315 -9.277517 0 542000 -9.2778665 -9.2778665 0.55486197 -0.38871585 0.32858906 1.7247127 -9.2778665 0 542100 -9.27787 -9.27787 0.040764658 -0.062378013 -0.059286808 0.2439588 -9.27787 0 542200 -9.2778711 -9.2778711 0.00093023095 0.027371623 0.021955745 -0.046536675 -9.2778711 0 542300 -9.2778719 -9.2778719 -0.33303458 -0.23059704 -0.30422029 -0.4642864 -9.2778719 0 542400 -9.2778721 -9.2778721 0.018190931 0.022296694 0.015035562 0.017240538 -9.2778721 0 542500 -9.2778721 -9.2778721 -0.0039227704 -0.0029486824 -0.0035958626 -0.0052237663 -9.2778721 0 542600 -9.2778721 -9.2778721 0.0011406608 -9.5582583e-05 0.0010412465 0.0024763184 -9.2778721 0 542700 -9.2778721 -9.2778721 0.00015320437 0.00012987783 0.00042089013 -9.1154843e-05 -9.2778721 0 542800 -9.2778721 -9.2778721 9.9694829e-05 7.8251095e-05 0.00013916946 8.1663931e-05 -9.2778721 0 542807 -9.2778721 -9.2778721 6.0182719e-05 0.00013266247 4.8322868e-05 -4.3718144e-07 -9.2778721 0 Loop time of 2.0954 on 1 procs for 872 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27751703037 -9.27787211862 -9.27787211862 Force two-norm initial, final = 0.074624 3.78504e-07 Force max component initial, final = 0.0706636 3.51475e-07 Final line search alpha, max atom move = 1 3.51475e-07 Iterations, force evaluations = 872 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9862 | 1.9862 | 1.9862 | 0.0 | 94.79 Neigh | 0.0048943 | 0.0048943 | 0.0048943 | 0.0 | 0.23 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 1.13 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.07944 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 542807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542807 -9.273296 -9.273296 8.7215065 -4.0415701 4.5642144 25.641875 -9.273296 0 542900 -9.2736138 -9.2736138 -0.26657891 0.2582855 -0.77121746 -0.28680478 -9.2736138 0 543000 -9.2736172 -9.2736172 0.31537273 0.13172921 0.41410439 0.40028458 -9.2736172 0 543100 -9.2736185 -9.2736185 -0.12439863 -0.33222299 -0.080338759 0.039365856 -9.2736185 0 543200 -9.2736197 -9.2736197 -0.042669862 0.053139049 -0.087247763 -0.093900871 -9.2736197 0 543300 -9.2736197 -9.2736197 -0.014866952 0.03358588 -0.032992621 -0.045194114 -9.2736197 0 543400 -9.2736197 -9.2736197 -8.9567122e-05 -2.0088052e-05 -2.9042992e-05 -0.00021957032 -9.2736197 0 543454 -9.2736197 -9.2736197 -0.00018660386 -0.00015127165 -0.00013582753 -0.00027271241 -9.2736197 0 Loop time of 1.77908 on 1 procs for 647 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27329598602 -9.27361974591 -9.27361974591 Force two-norm initial, final = 0.0713752 9.23255e-07 Force max component initial, final = 0.0679262 7.22394e-07 Final line search alpha, max atom move = 1 7.22394e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 94.30 Neigh | 0.0054655 | 0.0054655 | 0.0054655 | 0.0 | 0.31 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 1.37 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.04 Other | | 0.07065 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 543454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543454 -9.2696212 -9.2696212 7.3777576 -3.9796116 3.5462113 22.566673 -9.2696212 0 543500 -9.2698615 -9.2698615 -0.053477404 -0.10035471 -0.042318681 -0.017758822 -9.2698615 0 543600 -9.2698711 -9.2698711 -0.078707844 -0.15902991 -0.02325589 -0.053837729 -9.2698711 0 543700 -9.2698712 -9.2698712 0.068484934 0.015216811 0.11511597 0.075122019 -9.2698712 0 543800 -9.2698712 -9.2698712 -0.0026688605 0.0057258819 0.0022364344 -0.015968898 -9.2698712 0 543900 -9.2698712 -9.2698712 -0.003101841 -0.0023652809 -0.001814774 -0.0051254681 -9.2698712 0 544000 -9.2698712 -9.2698712 -0.0061371986 -0.0079037592 -0.0090828804 -0.0014249563 -9.2698712 0 544100 -9.2698712 -9.2698712 -6.4434852e-05 -0.00094227177 -0.00054447298 0.0012934402 -9.2698712 0 544121 -9.2698712 -9.2698712 6.4079992e-05 0.0001862781 0.00025469556 -0.00024873369 -9.2698712 0 Loop time of 1.8409 on 1 procs for 667 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 = -9.26962122768 -9.2698712342 -9.2698712342 Force two-norm initial, final = 0.0627881 1.07983e-06 Force max component initial, final = 0.0598 6.75095e-07 Final line search alpha, max atom move = 1 6.75095e-07 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7311 | 1.7311 | 1.7311 | 0.0 | 94.03 Neigh | 0.004097 | 0.004097 | 0.004097 | 0.0 | 0.22 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.04 Other | | 0.08692 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544121 -9.2666246 -9.2666246 6.6179581 -2.3814443 3.4364399 18.798879 -9.2666246 0 544200 -9.2667882 -9.2667882 -0.45353105 -0.68415801 -0.12610133 -0.55033379 -9.2667882 0 544300 -9.2667926 -9.2667926 -0.19918648 -0.26115914 -0.023685091 -0.31271521 -9.2667926 0 544400 -9.2667942 -9.2667942 -0.3525105 -0.34722053 -0.30288368 -0.4074273 -9.2667942 0 544500 -9.2667985 -9.2667985 -0.019152458 -0.0074597423 -0.032092599 -0.017905031 -9.2667985 0 544600 -9.2667986 -9.2667986 0.0011840368 4.1587934e-05 0.00056891851 0.0029416039 -9.2667986 0 544630 -9.2667986 -9.2667986 0.0008034326 0.00069084668 0.000615751 0.0011037001 -9.2667986 0 Loop time of 1.66035 on 1 procs for 509 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26662463255 -9.26679860421 -9.26679860421 Force two-norm initial, final = 0.0521494 4.07509e-06 Force max component initial, final = 0.0498303 2.92556e-06 Final line search alpha, max atom move = 1 2.92556e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5969 | 1.5969 | 1.5969 | 0.0 | 96.18 Neigh | 0.0037522 | 0.0037522 | 0.0037522 | 0.0 | 0.23 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 1.00 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.04 Other | | 0.0425 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 544630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544630 -9.264363 -9.264363 4.7611173 -2.0706344 2.2103965 14.14359 -9.264363 0 544700 -9.2644624 -9.2644624 -0.22109967 0.050936473 -0.17901029 -0.53522518 -9.2644624 0 544800 -9.2644651 -9.2644651 -0.085473381 -0.14959532 -0.052927281 -0.05389754 -9.2644651 0 544900 -9.2644655 -9.2644655 -0.016623508 -0.1626755 0.061813963 0.050991013 -9.2644655 0 545000 -9.2644659 -9.2644659 -0.27402232 -0.31362264 -0.22042935 -0.28801498 -9.2644659 0 545100 -9.264466 -9.264466 0.00057112574 0.003389451 0.00094212163 -0.0026181954 -9.264466 0 545200 -9.264466 -9.264466 0.0016645415 0.0012275169 0.0025221011 0.0012440064 -9.264466 0 545300 -9.264466 -9.264466 -9.7822336e-05 -0.00047056022 0.00010515829 7.193492e-05 -9.264466 0 545336 -9.264466 -9.264466 -2.7312485e-08 -6.9927275e-07 1.065205e-06 -4.4786974e-07 -9.264466 0 Loop time of 2.14131 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26436295728 -9.2644659817 -9.2644659817 Force two-norm initial, final = 0.0391672 8.45966e-08 Force max component initial, final = 0.0375005 1.41929e-08 Final line search alpha, max atom move = 0.5 7.09645e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0403 | 2.0403 | 2.0403 | 0.0 | 95.28 Neigh | 0.0069993 | 0.0069993 | 0.0069993 | 0.0 | 0.33 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 1.03 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.04 Other | | 0.07085 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545336 -9.2628824 -9.2628824 3.4472467 -1.2631287 2.1357059 9.4691629 -9.2628824 0 545400 -9.2629243 -9.2629243 -0.026370539 0.21353663 0.18715475 -0.47980299 -9.2629243 0 545500 -9.2629269 -9.2629269 0.27477421 0.36337715 0.52172801 -0.060782526 -9.2629269 0 545600 -9.2629275 -9.2629275 0.025778269 -0.044664821 -0.0009723052 0.12297193 -9.2629275 0 545700 -9.2629277 -9.2629277 -0.00044828348 0.0062739512 -0.007296299 -0.00032250265 -9.2629277 0 545800 -9.2629277 -9.2629277 0.0056961842 0.0076503924 0.0028263214 0.0066118388 -9.2629277 0 545900 -9.2629277 -9.2629277 -5.7270863e-05 0.0065174678 -0.0079821807 0.0012929003 -9.2629277 0 546000 -9.2629277 -9.2629277 -0.004178788 -0.002936199 -0.0054756828 -0.004124482 -9.2629277 0 546100 -9.2629277 -9.2629277 0.0013117432 0.0004091319 0.0017831396 0.0017429582 -9.2629277 0 546200 -9.2629277 -9.2629277 -0.0015356271 -0.0016237392 -0.0018495149 -0.0011336272 -9.2629277 0 546258 -9.2629277 -9.2629277 0.00057379808 0.00076977916 0.00025582217 0.00069579289 -9.2629277 0 Loop time of 2.75121 on 1 procs for 922 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2628824186 -9.26292769238 -9.26292769238 Force two-norm initial, final = 0.0264968 2.87684e-06 Force max component initial, final = 0.0251123 2.0418e-06 Final line search alpha, max atom move = 1 2.0418e-06 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6149 | 2.6149 | 2.6149 | 0.0 | 95.05 Neigh | 0.0042362 | 0.0042362 | 0.0042362 | 0.0 | 0.15 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 1.46 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.09068 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546258 -9.2621547 -9.2621547 0.91514025 -1.08871 0.14719864 3.6869321 -9.2621547 0 546300 -9.2621631 -9.2621631 0.077576084 0.29120781 -0.085197703 0.026718143 -9.2621631 0 546400 -9.2621634 -9.2621634 0.016062033 -0.0078326592 0.0047612456 0.051257513 -9.2621634 0 546500 -9.2621634 -9.2621634 -9.0435751e-05 -0.0046212202 0.003049031 0.001300882 -9.2621634 0 546600 -9.2621634 -9.2621634 -0.0020074061 -0.0013073481 0.0015897374 -0.0063046076 -9.2621634 0 546700 -9.2621634 -9.2621634 -0.0021244866 -0.0049676023 -0.0024880835 0.0010822261 -9.2621634 0 546800 -9.2621634 -9.2621634 -3.1834962e-05 8.8538861e-05 7.6290839e-05 -0.00026033459 -9.2621634 0 546900 -9.2621634 -9.2621634 0.00029223478 0.00025478859 7.3752181e-05 0.00054816357 -9.2621634 0 546964 -9.2621634 -9.2621634 -2.4938463e-09 1.6473618e-08 -1.5023997e-08 -8.9311602e-09 -9.2621634 0 Loop time of 1.78518 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26215472455 -9.26216343704 -9.26216343704 Force two-norm initial, final = 0.0104905 4.30591e-09 Force max component initial, final = 0.00977918 1.08279e-09 Final line search alpha, max atom move = 0.5 5.41393e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 93.55 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 1.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.09305 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546964 -9.2621624 -9.2621624 -0.017733929 0.031385074 -0.0035172722 -0.08106959 -9.2621624 0 547000 -9.2621624 -9.2621624 -0.00081078673 0.0055700418 0.0042111569 -0.012213559 -9.2621624 0 547076 -9.2621624 -9.2621624 0.0003060105 0.00026262851 0.00022082278 0.00043458023 -9.2621624 0 Loop time of 0.226257 on 1 procs for 112 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26216239424 -9.26216239807 -9.26216239807 Force two-norm initial, final = 0.000235988 1.54082e-06 Force max component initial, final = 0.000215038 1.15273e-06 Final line search alpha, max atom move = 1 1.15273e-06 Iterations, force evaluations = 112 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21457 | 0.21457 | 0.21457 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 1.21 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.06 Other | | 0.008801 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547076 -9.2629083 -9.2629083 -0.90980512 0.81674718 0.18330854 -3.7294711 -9.2629083 0 547100 -9.2629162 -9.2629162 -0.36376616 -0.53050141 -0.16685764 -0.39393944 -9.2629162 0 547200 -9.2629172 -9.2629172 -0.11937742 -0.078028553 -0.082442344 -0.19766135 -9.2629172 0 547300 -9.2629174 -9.2629174 -0.02478609 0.017983567 -0.024244119 -0.068097717 -9.2629174 0 547400 -9.2629175 -9.2629175 -0.019141973 -0.015866765 -0.026247606 -0.015311546 -9.2629175 0 547500 -9.2629175 -9.2629175 -8.75753e-05 4.4676866e-05 -0.00019865784 -0.00010874492 -9.2629175 0 547600 -9.2629175 -9.2629175 -1.1072044e-07 -6.7691635e-08 -1.1202209e-07 -1.5244758e-07 -9.2629175 0 547684 -9.2629175 -9.2629175 1.6816058e-10 7.1848518e-10 1.0510226e-09 -1.265026e-09 -9.2629175 0 Loop time of 1.85754 on 1 procs for 608 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 = -9.26290825772 -9.26291750939 -9.26291750939 Force two-norm initial, final = 0.0104343 1.17829e-11 Force max component initial, final = 0.00989244 3.35554e-12 Final line search alpha, max atom move = 0.5 1.67777e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7674 | 1.7674 | 1.7674 | 0.0 | 95.15 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Comm | 0.017332 | 0.017332 | 0.017332 | 0.0 | 0.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.04 Other | | 0.07123 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547684 -9.2643924 -9.2643924 -3.3080446 1.2489004 -2.0539826 -9.1190516 -9.2643924 0 547700 -9.2644297 -9.2644297 1.1325884 0.25447812 3.1946978 -0.051410717 -9.2644297 0 547800 -9.2644375 -9.2644375 -0.0046512683 0.00045159051 -0.028891434 0.014486038 -9.2644375 0 547900 -9.2644375 -9.2644375 0.0064364751 0.0050236275 0.016647114 -0.0023613161 -9.2644375 0 548000 -9.2644375 -9.2644375 0.00016227834 -0.0011753108 -0.00077511064 0.0024372565 -9.2644375 0 548100 -9.2644375 -9.2644375 0.00039497483 0.00022297787 0.00042683932 0.00053510732 -9.2644375 0 548200 -9.2644375 -9.2644375 3.2687189e-06 2.8896515e-05 -7.7789131e-06 -1.1311445e-05 -9.2644375 0 548292 -9.2644375 -9.2644375 3.8830034e-06 8.3016406e-07 7.230089e-07 1.0095837e-05 -9.2644375 0 Loop time of 1.49365 on 1 procs for 608 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26439237894 -9.26443754887 -9.26443754887 Force two-norm initial, final = 0.0255302 2.70915e-08 Force max component initial, final = 0.0241872 2.67779e-08 Final line search alpha, max atom move = 1 2.67779e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4165 | 1.4165 | 1.4165 | 0.0 | 94.83 Neigh | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 0.21 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 1.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.05562 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 548292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548292 -9.2666127 -9.2666127 -4.3889895 1.9562117 -1.997533 -13.125647 -9.2666127 0 548300 -9.2666772 -9.2666772 0.53406123 0.63391796 0.62656974 0.341696 -9.2666772 0 548400 -9.2667058 -9.2667058 0.38680768 0.45731673 0.31807372 0.38503257 -9.2667058 0 548500 -9.266707 -9.266707 -0.11189967 -0.030073049 -0.18069818 -0.12492778 -9.266707 0 548600 -9.2667076 -9.2667076 0.045390875 -0.16698771 0.13684578 0.16631455 -9.2667076 0 548700 -9.2667082 -9.2667082 0.027860117 0.063456145 0.0093744617 0.010749745 -9.2667082 0 548772 -9.2667082 -9.2667082 6.0213579e-05 3.0456697e-06 9.7450618e-05 8.014445e-05 -9.2667082 0 Loop time of 1.18579 on 1 procs for 480 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26661273375 -9.26670819208 -9.26670819208 Force two-norm initial, final = 0.0363483 7.1939e-07 Force max component initial, final = 0.0348091 2.58392e-07 Final line search alpha, max atom move = 1 2.58392e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 94.67 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 0.42 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 1.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.04261 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548772 -9.2695573 -9.2695573 -5.3689517 2.9032436 -2.8756024 -16.134496 -9.2695573 0 548800 -9.2697003 -9.2697003 -5.2174276 -6.1026072 -5.3473357 -4.20234 -9.2697003 0 548900 -9.2697124 -9.2697124 -0.036166718 -0.046105513 -0.046564604 -0.015830036 -9.2697124 0 549000 -9.2697125 -9.2697125 -0.015832248 -0.01794006 -0.01742988 -0.012126804 -9.2697125 0 549100 -9.2697125 -9.2697125 -0.027040234 -0.025265207 -0.026328489 -0.029527005 -9.2697125 0 549200 -9.2697125 -9.2697125 -4.0402642e-05 -0.00024670174 0.00030978647 -0.00018429266 -9.2697125 0 549242 -9.2697125 -9.2697125 9.1610289e-05 -1.9698029e-05 -4.9308613e-05 0.00034383751 -9.2697125 0 Loop time of 1.2595 on 1 procs for 470 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26955728471 -9.26971250281 -9.26971250281 Force two-norm initial, final = 0.045141 1.07634e-06 Force max component initial, final = 0.0427801 9.11691e-07 Final line search alpha, max atom move = 1 9.11691e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 95.08 Neigh | 0.0065396 | 0.0065396 | 0.0065396 | 0.0 | 0.52 Comm | 0.013554 | 0.013554 | 0.013554 | 0.0 | 1.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.04 Other | | 0.04132 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 549242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549242 -9.2731825 -9.2731825 -6.4870432 3.5560868 -3.0401665 -19.97705 -9.2731825 0 549300 -9.2734069 -9.2734069 0.20169454 -1.0607576 1.1677355 0.49810567 -9.2734069 0 549400 -9.2734132 -9.2734132 -0.011651912 -0.0051583038 0.029276277 -0.059073711 -9.2734132 0 549500 -9.2734133 -9.2734133 -0.013609067 -0.0066397237 -0.026889983 -0.0072974945 -9.2734133 0 549600 -9.2734133 -9.2734133 1.7580866e-05 0.00014597891 -8.1456514e-05 -1.1779797e-05 -9.2734133 0 549700 -9.2734133 -9.2734133 0.00016812487 0.00016710862 0.00017257297 0.00016469301 -9.2734133 0 549800 -9.2734133 -9.2734133 2.7947337e-05 2.5002614e-05 2.4020911e-05 3.4818485e-05 -9.2734133 0 549891 -9.2734133 -9.2734133 -3.4653032e-07 1.5389333e-06 1.1612281e-06 -3.7397524e-06 -9.2734133 0 Loop time of 1.91213 on 1 procs for 649 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 = -9.27318249397 -9.27341326831 -9.27341326831 Force two-norm initial, final = 0.0555617 1.51475e-08 Force max component initial, final = 0.0529555 9.91381e-09 Final line search alpha, max atom move = 1 9.91381e-09 Iterations, force evaluations = 649 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7981 | 1.7981 | 1.7981 | 0.0 | 94.04 Neigh | 0.0088832 | 0.0088832 | 0.0088832 | 0.0 | 0.46 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 1.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.04 Other | | 0.07372 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 549891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549891 -9.2773198 -9.2773198 -8.2032617 2.4919043 -3.8956804 -23.206009 -9.2773198 0 549900 -9.2775222 -9.2775222 -1.3253565 0.16559139 -0.31598319 -3.8256777 -9.2775222 0 550000 -9.2776172 -9.2776172 -0.10916654 -0.095540092 0.28005732 -0.51201686 -9.2776172 0 550100 -9.2776259 -9.2776259 -0.086584003 -0.25876022 0.025805369 -0.026797159 -9.2776259 0 550200 -9.277626 -9.277626 -0.022442926 -0.02770839 -0.036206008 -0.0034143796 -9.277626 0 550300 -9.277626 -9.277626 0.014887939 0.015725972 0.020230725 0.00870712 -9.277626 0 550359 -9.277626 -9.277626 0.00046463775 0.000546969 0.00064300182 0.00020394244 -9.277626 0 Loop time of 1.34611 on 1 procs for 468 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2773198194 -9.27762597186 -9.27762597186 Force two-norm initial, final = 0.0640257 2.8589e-06 Force max component initial, final = 0.0614968 1.70345e-06 Final line search alpha, max atom move = 1 1.70345e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 95.24 Neigh | 0.0098448 | 0.0098448 | 0.0098448 | 0.0 | 0.73 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.04 Other | | 0.04029 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 550359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550359 -9.2817469 -9.2817469 -7.8774836 3.8870162 -4.3815082 -23.137959 -9.2817469 0 550400 -9.2820521 -9.2820521 -0.58310466 -0.56006449 -0.14683361 -1.0424159 -9.2820521 0 550500 -9.2820674 -9.2820674 -0.19815813 -0.14165055 -0.21333173 -0.23949211 -9.2820674 0 550600 -9.2820675 -9.2820675 0.063096371 0.13963167 0.10939596 -0.059738522 -9.2820675 0 550700 -9.2820675 -9.2820675 0.0059483416 0.00804193 -0.013128521 0.022931616 -9.2820675 0 550800 -9.2820675 -9.2820675 -0.00079441189 -0.00033927763 -0.0010299312 -0.0010140268 -9.2820675 0 550900 -9.2820675 -9.2820675 -0.00016060423 -3.477401e-05 -0.00063622403 0.00018918534 -9.2820675 0 550951 -9.2820675 -9.2820675 0.00057735772 0.00053948866 0.0005638833 0.0006287012 -9.2820675 0 Loop time of 1.51679 on 1 procs for 592 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28174687135 -9.28206747862 -9.28206747862 Force two-norm initial, final = 0.064628 2.73641e-06 Force max component initial, final = 0.0612945 1.66558e-06 Final line search alpha, max atom move = 1 1.66558e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 93.55 Neigh | 0.0059626 | 0.0059626 | 0.0059626 | 0.0 | 0.39 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 1.71 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.0651 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 550951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550951 -9.2859451 -9.2859451 -7.6280267 3.3667619 -4.6807334 -21.570109 -9.2859451 0 551000 -9.286227 -9.286227 -0.20744927 -0.21136128 -0.10468734 -0.3062992 -9.286227 0 551100 -9.2862343 -9.2862343 0.18919874 0.060848483 0.23491354 0.2718342 -9.2862343 0 551200 -9.2862349 -9.2862349 -0.052105296 -0.028511853 -0.093587337 -0.034216697 -9.2862349 0 551300 -9.2862352 -9.2862352 -0.046951759 0.02040693 -0.092222288 -0.069039918 -9.2862352 0 551400 -9.2862355 -9.2862355 0.038470281 0.046704652 0.052226504 0.016479686 -9.2862355 0 551500 -9.2862355 -9.2862355 -0.0049476398 0.0088022962 0.010578933 -0.034224148 -9.2862355 0 551600 -9.2862355 -9.2862355 -0.019896923 -0.021082085 -0.022318278 -0.016290406 -9.2862355 0 551700 -9.2862355 -9.2862355 0.00032595309 0.0017999198 -0.00064004509 -0.00018201541 -9.2862355 0 551800 -9.2862355 -9.2862355 -0.00069236184 0.00089331882 -0.0017588288 -0.0012115756 -9.2862355 0 551900 -9.2862355 -9.2862355 -0.00092444042 -0.00081023391 -0.0011969007 -0.00076618661 -9.2862355 0 551920 -9.2862355 -9.2862355 0.00016036282 7.8977137e-05 0.00018493885 0.00021717248 -9.2862355 0 Loop time of 2.6085 on 1 procs for 969 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28594512034 -9.28623553334 -9.28623553334 Force two-norm initial, final = 0.0604559 7.97561e-07 Force max component initial, final = 0.0571217 5.75139e-07 Final line search alpha, max atom move = 1 5.75139e-07 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4282 | 2.4282 | 2.4282 | 0.0 | 93.09 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.66 Comm | 0.041615 | 0.041615 | 0.041615 | 0.0 | 1.60 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.04 Other | | 0.1201 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 551920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551920 -9.2892261 -9.2892261 -5.5649131 4.3677016 -4.6565362 -16.405905 -9.2892261 0 552000 -9.2893878 -9.2893878 -0.49969542 -0.64005943 0.18940704 -1.0484339 -9.2893878 0 552100 -9.2893897 -9.2893897 0.0066766967 0.0062588927 -0.0053822065 0.019153404 -9.2893897 0 552200 -9.2893897 -9.2893897 -0.0073501099 0.0073303199 -0.031315502 0.001934852 -9.2893897 0 552281 -9.2893897 -9.2893897 0.00026608653 -0.0007259486 0.00042330985 0.0011008983 -9.2893897 0 Loop time of 0.917998 on 1 procs for 361 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28922612983 -9.28938973361 -9.28938973361 Force two-norm initial, final = 0.0476002 3.90262e-06 Force max component initial, final = 0.0434311 2.91457e-06 Final line search alpha, max atom move = 1 2.91457e-06 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8696 | 0.8696 | 0.8696 | 0.0 | 94.73 Neigh | 0.0043774 | 0.0043774 | 0.0043774 | 0.0 | 0.48 Comm | 0.010748 | 0.010748 | 0.010748 | 0.0 | 1.17 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.05 Other | | 0.03274 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 552281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552281 -9.2906596 -9.2906596 -2.319121 4.3218108 -4.1447972 -7.1343768 -9.2906596 0 552300 -9.2906869 -9.2906869 0.17450628 0.28212215 0.069600599 0.1717961 -9.2906869 0 552400 -9.2906909 -9.2906909 -0.079593911 -0.25638503 0.11537626 -0.097772961 -9.2906909 0 552500 -9.2906912 -9.2906912 0.0089686876 0.046072863 0.0010287433 -0.020195544 -9.2906912 0 552600 -9.2906913 -9.2906913 0.0085025873 0.019149559 -0.018521564 0.024879767 -9.2906913 0 552700 -9.2906913 -9.2906913 -0.005466085 -0.0092709306 0.0003611248 -0.0074884493 -9.2906913 0 552800 -9.2906913 -9.2906913 -0.0013936742 -0.0044968495 0.0003727977 -5.6970985e-05 -9.2906913 0 552900 -9.2906913 -9.2906913 -0.00081170917 -0.00093619705 -0.0016474185 0.00014848801 -9.2906913 0 553000 -9.2906913 -9.2906913 -6.3078171e-07 -1.0146892e-05 -1.0583314e-05 1.8837862e-05 -9.2906913 0 553010 -9.2906913 -9.2906913 1.0008881e-08 3.962527e-08 8.3855651e-07 -8.4815513e-07 -9.2906913 0 Loop time of 2.74095 on 1 procs for 729 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29065960277 -9.2906912835 -9.2906912835 Force two-norm initial, final = 0.0250174 8.94739e-08 Force max component initial, final = 0.0188825 1.59077e-08 Final line search alpha, max atom move = 0.5 7.95385e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5917 | 2.5917 | 2.5917 | 0.0 | 94.55 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.08 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 0.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.03 Other | | 0.1263 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553010 -9.2896261 -9.2896261 1.478301 3.8866098 -4.2103577 4.7586508 -9.2896261 0 553100 -9.2896421 -9.2896421 -0.030238764 -0.086936317 -0.0059639387 0.0021839643 -9.2896421 0 553200 -9.2896421 -9.2896421 -0.00011254379 -0.0001994702 0.0010522535 -0.0011904147 -9.2896421 0 553298 -9.2896421 -9.2896421 2.4640783e-05 -0.00016611808 0.00015694301 8.309742e-05 -9.2896421 0 Loop time of 0.681224 on 1 procs for 288 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28962611512 -9.28964212254 -9.28964212254 Force two-norm initial, final = 0.0199751 6.9812e-07 Force max component initial, final = 0.0125936 4.39613e-07 Final line search alpha, max atom move = 1 4.39613e-07 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62949 | 0.62949 | 0.62949 | 0.0 | 92.41 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.12 Comm | 0.0075109 | 0.0075109 | 0.0075109 | 0.0 | 1.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.05 Other | | 0.04302 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553298 -9.2860391 -9.2860391 6.5459485 2.2327698 -1.9596164 19.364692 -9.2860391 0 553300 -9.2860498 -9.2860498 -0.10598169 0.92902118 1.3476993 -2.5946656 -9.2860498 0 553400 -9.2862343 -9.2862343 0.26499437 0.22142809 0.16591093 0.40764409 -9.2862343 0 553500 -9.2862377 -9.2862377 -0.059192465 -0.12307368 -0.15507189 0.10056817 -9.2862377 0 553600 -9.286238 -9.286238 0.013320806 -0.014240538 0.041913573 0.012289382 -9.286238 0 553700 -9.2862382 -9.2862382 0.0033369679 0.0013459965 0.0024761218 0.0061887855 -9.2862382 0 553785 -9.2862382 -9.2862382 3.4110429e-05 -9.6527013e-05 -5.6869708e-05 0.00025572801 -9.2862382 0 Loop time of 1.14615 on 1 procs for 487 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 = -9.28603907543 -9.28623824043 -9.28623824043 Force two-norm initial, final = 0.0531214 1.06466e-06 Force max component initial, final = 0.0512507 6.76763e-07 Final line search alpha, max atom move = 1 6.76763e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 93.89 Neigh | 0.0041232 | 0.0041232 | 0.0041232 | 0.0 | 0.36 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 1.87 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.04381 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 553785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553785 -9.280582 -9.280582 11.332107 1.7195854 0.43263605 31.844101 -9.280582 0 553800 -9.2810029 -9.2810029 -0.78789334 1.3352311 -8.1064842 4.4075732 -9.2810029 0 553900 -9.2810763 -9.2810763 -0.0491912 -0.0094677689 0.11854242 -0.25664825 -9.2810763 0 554000 -9.2810774 -9.2810774 0.002004839 0.11176382 -0.0094160096 -0.096333296 -9.2810774 0 554100 -9.2810776 -9.2810776 0.12913699 0.19744059 0.088262946 0.10170744 -9.2810776 0 554200 -9.2810777 -9.2810777 0.027863825 0.017590408 0.050145014 0.015856054 -9.2810777 0 554300 -9.2810777 -9.2810777 -0.0030221472 -0.0016020439 -0.0045741228 -0.002890275 -9.2810777 0 554400 -9.2810777 -9.2810777 2.0314949e-05 2.1600432e-06 3.5151919e-06 5.5269612e-05 -9.2810777 0 554499 -9.2810777 -9.2810777 -1.6129889e-05 -1.6196841e-05 -1.6271338e-05 -1.5921489e-05 -9.2810777 0 Loop time of 1.93011 on 1 procs for 714 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 = -9.28058197905 -9.28107774244 -9.28107774244 Force two-norm initial, final = 0.0864215 7.40933e-08 Force max component initial, final = 0.0842986 4.30902e-08 Final line search alpha, max atom move = 1 4.30902e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7946 | 1.7946 | 1.7946 | 0.0 | 92.98 Neigh | 0.0087688 | 0.0087688 | 0.0087688 | 0.0 | 0.45 Comm | 0.019327 | 0.019327 | 0.019327 | 0.0 | 1.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.1065 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 554499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554499 -9.2743249 -9.2743249 13.165385 1.1153255 0.43039648 37.950432 -9.2743249 0 554500 -9.2743581 -9.2743581 -7.5326193 -9.3864703 -9.2997146 -3.911673 -9.2743581 0 554600 -9.2750085 -9.2750085 0.044577818 1.0472809 -0.31714235 -0.5964051 -9.2750085 0 554700 -9.2750115 -9.2750115 -0.19636282 0.010408407 -0.27611827 -0.32337859 -9.2750115 0 554800 -9.2750145 -9.2750145 -0.22740291 -0.22097202 -0.22314763 -0.23808907 -9.2750145 0 554900 -9.2750169 -9.2750169 -0.017429071 -0.1091208 -0.067620725 0.12445432 -9.2750169 0 555000 -9.275017 -9.275017 -0.030714934 0.009110587 -0.015765575 -0.085489814 -9.275017 0 555100 -9.2750171 -9.2750171 0.00073174042 0.0012521739 9.6994905e-05 0.00084605247 -9.2750171 0 555200 -9.2750171 -9.2750171 0.00048225522 -0.00087117367 0.0023745922 -5.6652907e-05 -9.2750171 0 555300 -9.2750171 -9.2750171 2.7184867e-06 8.7772028e-06 7.3920315e-06 -8.0137743e-06 -9.2750171 0 555328 -9.2750171 -9.2750171 3.843449e-06 5.3374603e-06 5.1153144e-07 5.6813553e-06 -9.2750171 0 Loop time of 1.9767 on 1 procs for 829 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27432494079 -9.27501705444 -9.27501705444 Force two-norm initial, final = 0.102966 2.12038e-08 Force max component initial, final = 0.100504 1.5045e-08 Final line search alpha, max atom move = 1 1.5045e-08 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 94.81 Neigh | 0.0094008 | 0.0094008 | 0.0094008 | 0.0 | 0.48 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 1.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.06942 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 555328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555328 -9.2680267 -9.2680267 13.428492 -0.77602624 0.91579857 40.145705 -9.2680267 0 555400 -9.2687674 -9.2687674 0.17781065 0.002529884 0.27602554 0.25487653 -9.2687674 0 555500 -9.2687793 -9.2687793 -0.080900935 -0.24309512 0.017456877 -0.017064562 -9.2687793 0 555600 -9.2687794 -9.2687794 -0.045170399 -0.1096337 -0.0017077586 -0.024169739 -9.2687794 0 555700 -9.2687795 -9.2687795 -0.013442585 0.012707764 0.0069229087 -0.059958429 -9.2687795 0 555800 -9.2687795 -9.2687795 0.030398828 0.042621132 0.0281684 0.020406951 -9.2687795 0 555900 -9.2687796 -9.2687796 0.0055298368 0.0058568118 0.0034559235 0.0072767751 -9.2687796 0 556000 -9.2687796 -9.2687796 0.0028915416 0.0021115304 -0.0012927059 0.0078558002 -9.2687796 0 556057 -9.2687796 -9.2687796 -3.6901152e-06 6.6649326e-06 -4.0292851e-07 -1.733235e-05 -9.2687796 0 Loop time of 1.91535 on 1 procs for 729 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 = -9.26802674513 -9.26877955305 -9.26877955305 Force two-norm initial, final = 0.108898 1.02845e-07 Force max component initial, final = 0.106369 4.59207e-08 Final line search alpha, max atom move = 0.5 2.29604e-08 Iterations, force evaluations = 729 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8164 | 1.8164 | 1.8164 | 0.0 | 94.83 Neigh | 0.012409 | 0.012409 | 0.012409 | 0.0 | 0.65 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 1.10 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.04 Other | | 0.06456 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 556057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556057 -9.2621795 -9.2621795 13.482352 -0.49121003 1.6565482 39.281717 -9.2621795 0 556100 -9.2628532 -9.2628532 0.25443402 0.8823466 -0.67876014 0.55971562 -9.2628532 0 556200 -9.2628888 -9.2628888 -0.10591343 -0.014766046 -0.14403506 -0.15893919 -9.2628888 0 556300 -9.2628891 -9.2628891 -0.011336822 0.0098650886 0.042040374 -0.085915928 -9.2628891 0 556400 -9.2628892 -9.2628892 0.028485881 0.033836525 0.10513159 -0.053510472 -9.2628892 0 556500 -9.2628893 -9.2628893 0.0091772238 0.01678948 0.015318628 -0.0045764366 -9.2628893 0 556600 -9.2628893 -9.2628893 0.00063703649 -0.016908001 -0.015250365 0.034069475 -9.2628893 0 556700 -9.2628893 -9.2628893 -0.00022599036 -0.00012204006 -0.00011181402 -0.000444117 -9.2628893 0 556761 -9.2628893 -9.2628893 1.0089243e-05 3.6247186e-06 3.7064233e-06 2.2936586e-05 -9.2628893 0 Loop time of 2.32459 on 1 procs for 704 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 = -9.26217954649 -9.26288928645 -9.26288928645 Force two-norm initial, final = 0.106591 9.24021e-08 Force max component initial, final = 0.104133 6.08022e-08 Final line search alpha, max atom move = 0.5 3.04011e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 92.30 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 1.17 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 1.14 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.1242 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556761 -9.2609215 -9.2609215 3.8860702 0.93825455 -1.1574256 11.877382 -9.2609215 0 556800 -9.2609864 -9.2609864 -0.077295425 0.16565361 -0.49715914 0.099619256 -9.2609864 0 556900 -9.2609906 -9.2609906 0.039152704 -0.3410454 0.24338202 0.21512149 -9.2609906 0 557000 -9.2609915 -9.2609915 0.050688853 -0.049651547 0.075296296 0.12642181 -9.2609915 0 557100 -9.2609917 -9.2609917 -0.0078452408 -0.056377681 -0.076266899 0.10910886 -9.2609917 0 557200 -9.2609918 -9.2609918 -0.034445839 -0.047058263 -0.025341416 -0.030937838 -9.2609918 0 557300 -9.2609918 -9.2609918 -0.0066204782 0.002563989 -0.006503579 -0.015921845 -9.2609918 0 557377 -9.2609918 -9.2609918 -0.00031524801 -0.00036730073 -0.00015739963 -0.00042104366 -9.2609918 0 Loop time of 1.68134 on 1 procs for 616 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26092152885 -9.26099182941 -9.26099182941 Force two-norm initial, final = 0.032438 1.58522e-06 Force max component initial, final = 0.0315028 1.11674e-06 Final line search alpha, max atom move = 1 1.11674e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 95.60 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.13 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 1.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.05393 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557377 -9.2551106 -9.2551106 12.026276 -2.0937844 1.1793616 36.993251 -9.2551106 0 557400 -9.2556456 -9.2556456 0.53254508 -0.20171551 1.0529856 0.74636517 -9.2556456 0 557500 -9.2557181 -9.2557181 -0.041589288 0.41421406 -0.233705 -0.30527693 -9.2557181 0 557600 -9.2557191 -9.2557191 0.13248901 -0.046265911 0.19595043 0.2477825 -9.2557191 0 557700 -9.2557199 -9.2557199 -0.020258972 -0.19987212 0.031668322 0.10742688 -9.2557199 0 557800 -9.2557204 -9.2557204 -0.006514797 -0.0037290352 -0.011410798 -0.0044045581 -9.2557204 0 557900 -9.2557204 -9.2557204 -0.018955881 -0.0012248045 -0.028329543 -0.027313295 -9.2557204 0 558000 -9.2557204 -9.2557204 -0.0083060932 -0.020768165 -0.0034056185 -0.00074449653 -9.2557204 0 558100 -9.2557204 -9.2557204 -0.0033064006 0.00076198694 -0.0013536173 -0.0093275714 -9.2557204 0 558200 -9.2557204 -9.2557204 -0.00021908456 0.00022770007 -0.00019745262 -0.00068750115 -9.2557204 0 558300 -9.2557204 -9.2557204 -6.6924367e-05 -0.00016364688 2.7702565e-05 -6.4828786e-05 -9.2557204 0 558400 -9.2557204 -9.2557204 -1.5802776e-05 -5.3222933e-05 3.5236656e-05 -2.9422053e-05 -9.2557204 0 558422 -9.2557204 -9.2557204 -2.6305239e-05 -1.03069e-07 -4.8826942e-05 -2.9985706e-05 -9.2557204 0 Loop time of 2.61292 on 1 procs for 1045 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25511063792 -9.25572044766 -9.25572044766 Force two-norm initial, final = 0.100408 1.60036e-07 Force max component initial, final = 0.0981351 1.29584e-07 Final line search alpha, max atom move = 1 1.29584e-07 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.452 | 2.452 | 2.452 | 0.0 | 93.84 Neigh | 0.0087118 | 0.0087118 | 0.0087118 | 0.0 | 0.33 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 1.77 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.05 Other | | 0.1045 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558422 -9.2507388 -9.2507388 10.07071 -2.0735069 0.78268078 31.502955 -9.2507388 0 558500 -9.2511913 -9.2511913 -0.27364087 -0.42079633 -0.23944596 -0.16068031 -9.2511913 0 558600 -9.2511934 -9.2511934 0.028967723 0.079741679 -0.019598468 0.026759959 -9.2511934 0 558700 -9.2511935 -9.2511935 -0.0099871028 -0.029030245 0.014757856 -0.015688919 -9.2511935 0 558800 -9.2511935 -9.2511935 0.0057162366 -0.0072570239 0.0056060303 0.018799703 -9.2511935 0 558900 -9.2511935 -9.2511935 -0.00056303022 -0.00037621858 -0.0001863832 -0.0011264889 -9.2511935 0 559000 -9.2511935 -9.2511935 0.00019116568 0.00019733546 6.7838236e-05 0.00030832334 -9.2511935 0 559100 -9.2511935 -9.2511935 -7.8609034e-05 -3.5444156e-05 -8.6607475e-05 -0.00011377547 -9.2511935 0 559128 -9.2511935 -9.2511935 -1.3472778e-08 -5.4057065e-08 1.8684704e-08 -5.0459726e-09 -9.2511935 0 Loop time of 2.50195 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25073881172 -9.25119350344 -9.25119350344 Force two-norm initial, final = 0.0855962 1.05247e-08 Force max component initial, final = 0.0836121 2.02417e-09 Final line search alpha, max atom move = 0.5 1.01209e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3398 | 2.3398 | 2.3398 | 0.0 | 93.52 Neigh | 0.0032682 | 0.0032682 | 0.0032682 | 0.0 | 0.13 Comm | 0.078906 | 0.078906 | 0.078906 | 0.0 | 3.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.04 Other | | 0.0788 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 559128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559128 -9.2470913 -9.2470913 7.769055 -2.5495644 0.28775787 25.568972 -9.2470913 0 559200 -9.2473974 -9.2473974 0.72091913 0.94717586 0.049295397 1.1662861 -9.2473974 0 559300 -9.2474072 -9.2474072 -0.31316869 -0.38754929 -0.39491203 -0.15704474 -9.2474072 0 559400 -9.2474096 -9.2474096 -0.1177523 -0.059747517 -0.0032549392 -0.29025445 -9.2474096 0 559500 -9.2474141 -9.2474141 -0.11065158 0.93424038 -0.32710366 -0.93909144 -9.2474141 0 559600 -9.2474148 -9.2474148 0.065379609 0.012611969 0.079408364 0.10411849 -9.2474148 0 559700 -9.2474148 -9.2474148 -0.027192042 -0.050411862 0.018667305 -0.04983157 -9.2474148 0 559800 -9.2474148 -9.2474148 0.0015357015 -0.0035494214 0.0040086549 0.0041478712 -9.2474148 0 559900 -9.2474148 -9.2474148 0.00019177817 -0.0003937845 0.0016181654 -0.00064904633 -9.2474148 0 560000 -9.2474148 -9.2474148 -2.4295392e-05 2.5841526e-05 -1.8457326e-05 -8.0270377e-05 -9.2474148 0 560098 -9.2474148 -9.2474148 4.0876102e-07 1.7313328e-06 -3.5091961e-07 -1.5413014e-07 -9.2474148 0 Loop time of 2.50572 on 1 procs for 970 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24709134455 -9.24741481595 -9.24741481595 Force two-norm initial, final = 0.0697159 5.08844e-09 Force max component initial, final = 0.0678921 4.59905e-09 Final line search alpha, max atom move = 1 4.59905e-09 Iterations, force evaluations = 970 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3637 | 2.3637 | 2.3637 | 0.0 | 94.33 Neigh | 0.0047736 | 0.0047736 | 0.0047736 | 0.0 | 0.19 Comm | 0.044885 | 0.044885 | 0.044885 | 0.0 | 1.79 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.05 Other | | 0.09089 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 560098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560098 -9.2441841 -9.2441841 6.0882722 -2.3183942 0.1532333 20.429977 -9.2441841 0 560100 -9.244196 -9.244196 0.074812609 1.3101129 1.2227138 -2.3083889 -9.244196 0 560200 -9.2443874 -9.2443874 -0.14567746 0.28004197 -0.2310006 -0.48607373 -9.2443874 0 560300 -9.2443875 -9.2443875 -0.013380309 -0.075221482 -0.019223208 0.054303762 -9.2443875 0 560400 -9.2443876 -9.2443876 -0.00099051111 0.0031941645 -0.00071993758 -0.0054457602 -9.2443876 0 560500 -9.2443876 -9.2443876 0.00044234467 0.00059618515 0.00046973313 0.00026111574 -9.2443876 0 560600 -9.2443876 -9.2443876 0.00013178934 0.00027623522 6.2155329e-05 5.6977481e-05 -9.2443876 0 560700 -9.2443876 -9.2443876 1.3049987e-05 1.9197964e-05 -1.8076103e-06 2.1759607e-05 -9.2443876 0 560800 -9.2443876 -9.2443876 1.0908122e-06 4.3697205e-07 3.8865929e-07 2.4468053e-06 -9.2443876 0 560804 -9.2443876 -9.2443876 -2.1141222e-09 -3.9540999e-07 3.7375659e-07 1.5311034e-08 -9.2443876 0 Loop time of 2.02456 on 1 procs for 706 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24418411431 -9.24438756266 -9.24438756266 Force two-norm initial, final = 0.0557966 5.84633e-09 Force max component initial, final = 0.0542671 1.14314e-09 Final line search alpha, max atom move = 0.5 5.71572e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8834 | 1.8834 | 1.8834 | 0.0 | 93.03 Neigh | 0.0074809 | 0.0074809 | 0.0074809 | 0.0 | 0.37 Comm | 0.020473 | 0.020473 | 0.020473 | 0.0 | 1.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.1122 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 560804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560804 -9.2419574 -9.2419574 5.110952 -1.4642911 0.42181944 16.375328 -9.2419574 0 560900 -9.2420825 -9.2420825 -0.11409076 -0.16159574 0.29150845 -0.47218501 -9.2420825 0 561000 -9.2420836 -9.2420836 -0.019106779 0.1298671 -0.1464631 -0.040724332 -9.2420836 0 561100 -9.242084 -9.242084 0.11345593 0.15685182 -0.013313926 0.1968299 -9.242084 0 561200 -9.2420843 -9.2420843 -0.014279133 -0.012795965 -0.014919461 -0.015121973 -9.2420843 0 561300 -9.2420843 -9.2420843 0.008018387 0.0089837006 0.014856652 0.00021480854 -9.2420843 0 561400 -9.2420843 -9.2420843 0.0013424177 0.0048911468 0.0039709434 -0.0048348371 -9.2420843 0 561500 -9.2420843 -9.2420843 -0.00030045884 0.00076415682 -1.1925299e-06 -0.0016643408 -9.2420843 0 561560 -9.2420843 -9.2420843 -0.00035681702 -0.00045587403 -0.00050503449 -0.00010954255 -9.2420843 0 Loop time of 2.44579 on 1 procs for 756 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 = -9.24195744372 -9.24208431401 -9.24208431401 Force two-norm initial, final = 0.0445731 1.83774e-06 Force max component initial, final = 0.0435094 1.34217e-06 Final line search alpha, max atom move = 1 1.34217e-06 Iterations, force evaluations = 756 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2804 | 2.2804 | 2.2804 | 0.0 | 93.24 Neigh | 0.0062194 | 0.0062194 | 0.0062194 | 0.0 | 0.25 Comm | 0.048259 | 0.048259 | 0.048259 | 0.0 | 1.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.1098 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561560 -9.2404035 -9.2404035 3.5659712 -1.0655047 0.28936822 11.47405 -9.2404035 0 561600 -9.2404646 -9.2404646 0.27475735 0.18139173 0.29071847 0.35216184 -9.2404646 0 561700 -9.2404667 -9.2404667 0.010004425 0.015453691 0.0034230568 0.011136526 -9.2404667 0 561800 -9.2404667 -9.2404667 -0.0044258977 0.0045228544 -0.0091264237 -0.0086741239 -9.2404667 0 561900 -9.2404667 -9.2404667 -0.00093787059 -0.00040761734 -0.0025271914 0.00012119698 -9.2404667 0 561923 -9.2404667 -9.2404667 -4.638008e-06 1.7316563e-07 1.076085e-05 -2.4848039e-05 -9.2404667 0 Loop time of 0.993514 on 1 procs for 363 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24040348979 -9.24046673456 -9.24046673456 Force two-norm initial, final = 0.0312415 3.86679e-07 Force max component initial, final = 0.030494 6.6649e-08 Final line search alpha, max atom move = 0.5 3.33245e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93454 | 0.93454 | 0.93454 | 0.0 | 94.06 Neigh | 0.0036986 | 0.0036986 | 0.0036986 | 0.0 | 0.37 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 1.04 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.04 Other | | 0.04451 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 561923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561923 -9.2394906 -9.2394906 2.0858267 -0.63013599 0.15983411 6.727782 -9.2394906 0 562000 -9.2395118 -9.2395118 -0.23942065 0.16500751 -0.36835367 -0.5149158 -9.2395118 0 562100 -9.2395126 -9.2395126 -0.034643482 0.028538441 -0.13347525 0.0010063595 -9.2395126 0 562200 -9.2395127 -9.2395127 -0.014666256 0.013312197 -0.052356717 -0.0049542482 -9.2395127 0 562300 -9.2395127 -9.2395127 0.03375768 0.039511391 0.062550868 -0.00078921806 -9.2395127 0 562400 -9.2395127 -9.2395127 0.0017141525 0.0044623718 -0.00088902293 0.0015691086 -9.2395127 0 562453 -9.2395127 -9.2395127 -1.3769467e-05 -7.045413e-06 6.15819e-07 -3.4878806e-05 -9.2395127 0 Loop time of 1.30479 on 1 procs for 530 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23949061738 -9.23951272551 -9.23951272551 Force two-norm initial, final = 0.0183195 9.99119e-08 Force max component initial, final = 0.0178832 9.27117e-08 Final line search alpha, max atom move = 1 9.27117e-08 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 93.52 Neigh | 0.0032711 | 0.0032711 | 0.0032711 | 0.0 | 0.25 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 1.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.05 Other | | 0.06455 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562453 -9.2392059 -9.2392059 0.66020623 -0.18335397 0.033164492 2.1308082 -9.2392059 0 562500 -9.2392081 -9.2392081 -0.0080386923 -0.01096619 -0.030173418 0.017023531 -9.2392081 0 562600 -9.2392081 -9.2392081 -0.0042320663 -0.0068401494 -0.012525899 0.0066698491 -9.2392081 0 562700 -9.2392081 -9.2392081 0.00041126728 0.00033645658 0.00033015037 0.0005671949 -9.2392081 0 562706 -9.2392081 -9.2392081 0.00068610578 0.0013242179 0.00065248954 8.1609958e-05 -9.2392081 0 Loop time of 0.535057 on 1 procs for 253 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23920586117 -9.23920812079 -9.23920812079 Force two-norm initial, final = 0.00579774 4.05486e-06 Force max component initial, final = 0.0056645 3.5204e-06 Final line search alpha, max atom move = 1 3.5204e-06 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50609 | 0.50609 | 0.50609 | 0.0 | 94.59 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.14 Comm | 0.0067482 | 0.0067482 | 0.0067482 | 0.0 | 1.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.05 Other | | 0.02115 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 562706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562706 -9.2395454 -9.2395454 -0.72182925 0.25737643 -0.08920211 -2.3336621 -9.2395454 0 562800 -9.2395481 -9.2395481 -0.020684879 -0.082555972 -0.051732075 0.072233411 -9.2395481 0 562900 -9.2395481 -9.2395481 -0.0014337897 -0.0065687061 0.010354589 -0.0080872525 -9.2395481 0 563000 -9.2395481 -9.2395481 0.0008559023 0.00018138314 0.00042051102 0.0019658128 -9.2395481 0 563100 -9.2395481 -9.2395481 3.6360482e-05 -8.2291952e-05 6.6035036e-05 0.00012533836 -9.2395481 0 563200 -9.2395481 -9.2395481 6.8226758e-07 1.8040957e-06 1.8253241e-06 -1.5826171e-06 -9.2395481 0 563218 -9.2395481 -9.2395481 2.8579403e-08 5.8079223e-09 7.2449675e-09 7.2685319e-08 -9.2395481 0 Loop time of 1.34731 on 1 procs for 512 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23954538366 -9.23954813455 -9.23954813455 Force two-norm initial, final = 0.00636704 3.18698e-10 Force max component initial, final = 0.00620396 1.93231e-10 Final line search alpha, max atom move = 1 1.93231e-10 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 95.32 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.08 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 1.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.05 Other | | 0.04656 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563218 -9.2405147 -9.2405147 -2.0747343 0.67121454 -0.20935001 -6.6860675 -9.2405147 0 563300 -9.2405377 -9.2405377 -0.13028038 -0.35649994 0.093904499 -0.12824571 -9.2405377 0 563400 -9.2405378 -9.2405378 0.00074846796 -0.00019086963 0.0072400198 -0.0048037463 -9.2405378 0 563500 -9.2405378 -9.2405378 -7.8412604e-05 0.00022460085 4.3937233e-05 -0.00050377589 -9.2405378 0 563578 -9.2405378 -9.2405378 -2.1599125e-07 6.3760971e-06 1.4124606e-05 -2.1148676e-05 -9.2405378 0 Loop time of 0.859191 on 1 procs for 360 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24051472986 -9.24053775995 -9.24053775995 Force two-norm initial, final = 0.0182204 1.00679e-07 Force max component initial, final = 0.017774 5.62209e-08 Final line search alpha, max atom move = 0.5 2.81105e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81476 | 0.81476 | 0.81476 | 0.0 | 94.83 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Comm | 0.010409 | 0.010409 | 0.010409 | 0.0 | 1.21 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.05 Other | | 0.03271 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563578 -9.2421284 -9.2421284 -3.4073467 1.0458829 -0.32508858 -10.942834 -9.2421284 0 563600 -9.2421825 -9.2421825 -0.091516086 -0.099227999 -0.80623845 0.63091819 -9.2421825 0 563700 -9.2421912 -9.2421912 -0.020923248 -0.010645431 0.024909156 -0.07703347 -9.2421912 0 563800 -9.2421913 -9.2421913 -0.0029150189 -0.0082119079 0.0080540598 -0.0085872086 -9.2421913 0 563900 -9.2421913 -9.2421913 -0.00014152524 -0.00020504434 0.00064713452 -0.00086666591 -9.2421913 0 563916 -9.2421913 -9.2421913 -0.00033515603 -0.00045546864 0.00037805473 -0.00092805418 -9.2421913 0 Loop time of 0.762115 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24212837703 -9.24219131287 -9.24219131287 Force two-norm initial, final = 0.0298059 2.95054e-06 Force max component initial, final = 0.029087 2.46684e-06 Final line search alpha, max atom move = 1 2.46684e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71859 | 0.71859 | 0.71859 | 0.0 | 94.29 Neigh | 0.0032344 | 0.0032344 | 0.0032344 | 0.0 | 0.42 Comm | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 1.26 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.05 Other | | 0.03025 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 563916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563916 -9.2444084 -9.2444084 -4.7283268 1.3622087 -0.43543777 -15.111751 -9.2444084 0 564000 -9.2445307 -9.2445307 0.27356509 0.29994684 0.20889989 0.31184854 -9.2445307 0 564100 -9.2445309 -9.2445309 0.003689252 -0.0023772898 -0.00011568879 0.013560735 -9.2445309 0 564200 -9.2445309 -9.2445309 -0.0055852513 0.0030633595 0.0083823627 -0.028201476 -9.2445309 0 564300 -9.2445309 -9.2445309 -2.1206811e-05 -0.00014195659 2.7808731e-05 5.0527426e-05 -9.2445309 0 564400 -9.2445309 -9.2445309 5.0095624e-05 0.00011683812 -1.2638092e-05 4.6086841e-05 -9.2445309 0 564500 -9.2445309 -9.2445309 -2.0301644e-05 -3.5775027e-05 -6.0559501e-06 -1.9073955e-05 -9.2445309 0 564600 -9.2445309 -9.2445309 4.2537683e-06 5.9331519e-06 6.719924e-07 6.1561605e-06 -9.2445309 0 564623 -9.2445309 -9.2445309 -3.401583e-06 -3.4234811e-06 -3.3971656e-06 -3.3841021e-06 -9.2445309 0 Loop time of 2.08785 on 1 procs for 707 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24440840994 -9.24453090512 -9.24453090512 Force two-norm initial, final = 0.04114 1.61704e-08 Force max component initial, final = 0.0401613 9.09588e-09 Final line search alpha, max atom move = 1 9.09588e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.959 | 1.959 | 1.959 | 0.0 | 93.83 Neigh | 0.006851 | 0.006851 | 0.006851 | 0.0 | 0.33 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 1.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.05 Other | | 0.08178 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564623 -9.2473844 -9.2473844 -5.4175997 2.3963582 -0.40910027 -18.240057 -9.2473844 0 564700 -9.2475797 -9.2475797 0.171608 0.43193274 0.30550362 -0.22261236 -9.2475797 0 564800 -9.247582 -9.247582 -0.015303139 -0.036730029 0.15730301 -0.16648239 -9.247582 0 564900 -9.2475827 -9.2475827 0.10292163 -0.066119134 0.062930541 0.31195348 -9.2475827 0 565000 -9.247583 -9.247583 0.015162741 0.13657264 -0.032509869 -0.05857455 -9.247583 0 565100 -9.2475831 -9.2475831 0.018972955 -0.0013532311 0.0036472832 0.054624814 -9.2475831 0 565200 -9.2475831 -9.2475831 0.047929543 0.081981569 0.040683953 0.021123106 -9.2475831 0 565300 -9.2475831 -9.2475831 0.0047400676 0.00065298568 0.0062383174 0.0073288997 -9.2475831 0 565400 -9.2475832 -9.2475832 0.0009071976 0.001884633 -0.00013820696 0.00097516673 -9.2475832 0 565500 -9.2475832 -9.2475832 -2.3052761e-05 -5.3304728e-05 -3.8210445e-05 2.2356889e-05 -9.2475832 0 565600 -9.2475832 -9.2475832 5.5679118e-07 -9.9797011e-07 -4.9995658e-07 3.1683002e-06 -9.2475832 0 565625 -9.2475832 -9.2475832 8.3484659e-08 1.6718216e-07 3.7711068e-08 4.5560749e-08 -9.2475832 0 Loop time of 2.73192 on 1 procs for 1002 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24738436296 -9.24758315304 -9.24758315304 Force two-norm initial, final = 0.0499382 5.21691e-10 Force max component initial, final = 0.0484633 4.44045e-10 Final line search alpha, max atom move = 1 4.44045e-10 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5805 | 2.5805 | 2.5805 | 0.0 | 94.46 Neigh | 0.0077136 | 0.0077136 | 0.0077136 | 0.0 | 0.28 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 1.05 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.04 Other | | 0.1136 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 565625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565625 -9.2511117 -9.2511117 -6.7350196 2.5205206 -0.50321227 -22.222367 -9.2511117 0 565700 -9.251395 -9.251395 0.041473158 0.047359678 0.021508169 0.055551625 -9.251395 0 565800 -9.2513989 -9.2513989 -0.063783588 -0.072969581 -0.078744394 -0.039636788 -9.2513989 0 565900 -9.251399 -9.251399 0.0018423997 -0.0041286052 0.012425699 -0.0027698947 -9.251399 0 566000 -9.251399 -9.251399 -0.035022731 -0.060036835 -0.038910728 -0.0061206298 -9.251399 0 566100 -9.251399 -9.251399 -9.9986849e-05 -1.9592882e-05 -8.1205676e-06 -0.0002722471 -9.251399 0 566200 -9.251399 -9.251399 2.6016385e-05 3.6755685e-05 3.5681023e-05 5.6124474e-06 -9.251399 0 566300 -9.251399 -9.251399 1.0898796e-06 6.3944929e-07 4.0727477e-07 2.2229147e-06 -9.251399 0 566331 -9.251399 -9.251399 3.8510078e-10 1.3281902e-08 -1.5603908e-08 3.4773085e-09 -9.251399 0 Loop time of 1.85753 on 1 procs for 706 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25111173877 -9.2513990095 -9.2513990095 Force two-norm initial, final = 0.0606951 1.52492e-09 Force max component initial, final = 0.0590257 3.31008e-10 Final line search alpha, max atom move = 0.5 1.65504e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 94.91 Neigh | 0.0079219 | 0.0079219 | 0.0079219 | 0.0 | 0.43 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 1.14 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.06427 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 566331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566331 -9.2555566 -9.2555566 -8.5846169 1.7058912 -0.69043636 -26.769306 -9.2555566 0 566400 -9.2559583 -9.2559583 0.15888861 0.15325838 0.2791955 0.044211935 -9.2559583 0 566500 -9.2559671 -9.2559671 0.013923565 0.027798152 0.010281814 0.003690728 -9.2559671 0 566600 -9.2559674 -9.2559674 0.0084966525 -0.014193028 0.023046896 0.01663609 -9.2559674 0 566700 -9.2559675 -9.2559675 0.0041714279 0.0059460841 0.010051902 -0.0034837028 -9.2559675 0 566800 -9.2559675 -9.2559675 -0.0059977087 -0.0016328256 -0.019602361 0.003242061 -9.2559675 0 566900 -9.2559675 -9.2559675 -0.011847074 -0.013869697 -0.013712059 -0.0079594654 -9.2559675 0 567000 -9.2559675 -9.2559675 -0.0004486046 -0.00064520215 -2.8387296e-06 -0.00069777293 -9.2559675 0 567037 -9.2559675 -9.2559675 3.2013775e-07 -1.2274821e-06 3.0812258e-06 -8.9333048e-07 -9.2559675 0 Loop time of 1.61333 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 = -9.25555659463 -9.25596748308 -9.25596748308 Force two-norm initial, final = 0.0727259 4.54096e-07 Force max component initial, final = 0.0710779 7.63407e-08 Final line search alpha, max atom move = 0.5 3.81704e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 93.92 Neigh | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.76 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 1.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.06376 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 567037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567037 -9.2607451 -9.2607451 -10.050729 1.20002 -0.54245147 -30.809755 -9.2607451 0 567100 -9.2612687 -9.2612687 0.13685797 0.030994042 0.4179909 -0.038411045 -9.2612687 0 567200 -9.2612864 -9.2612864 0.038662346 0.026721044 0.052438327 0.036827667 -9.2612864 0 567300 -9.2612865 -9.2612865 0.011239549 -0.0016140826 0.010153773 0.025178958 -9.2612865 0 567400 -9.2612865 -9.2612865 -0.0020246572 -5.5045475e-05 -0.0007364283 -0.0052824978 -9.2612865 0 567500 -9.2612866 -9.2612866 -0.026051626 -0.042378637 -0.026572135 -0.0092041065 -9.2612866 0 567600 -9.2612866 -9.2612866 -0.0018322223 -0.0099536359 -0.0033354116 0.0077923805 -9.2612866 0 567700 -9.2612866 -9.2612866 0.0030549032 -0.00055561812 0.00083401188 0.0088863157 -9.2612866 0 567800 -9.2612866 -9.2612866 0.0031299515 0.0024516597 0.00071338049 0.0062248142 -9.2612866 0 567845 -9.2612866 -9.2612866 -0.00051907546 -0.00063734133 -0.00080924607 -0.00011063897 -9.2612866 0 Loop time of 2.07369 on 1 procs for 808 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26074510591 -9.26128656889 -9.26128656889 Force two-norm initial, final = 0.0835158 2.88191e-06 Force max component initial, final = 0.0817704 2.1468e-06 Final line search alpha, max atom move = 1 2.1468e-06 Iterations, force evaluations = 808 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9276 | 1.9276 | 1.9276 | 0.0 | 92.96 Neigh | 0.0080121 | 0.0080121 | 0.0080121 | 0.0 | 0.39 Comm | 0.043933 | 0.043933 | 0.043933 | 0.0 | 2.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.05 Other | | 0.09284 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 567845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567845 -9.2666776 -9.2666776 -10.447352 1.1941965 -0.62002969 -31.916224 -9.2666776 0 567900 -9.2672849 -9.2672849 -0.28581351 0.12460805 -0.44478872 -0.53725986 -9.2672849 0 568000 -9.2673026 -9.2673026 -0.061819821 -0.12540082 -0.079609578 0.01955093 -9.2673026 0 568100 -9.2673028 -9.2673028 0.0067408639 -0.0017839884 -0.035464087 0.057470667 -9.2673028 0 568200 -9.2673028 -9.2673028 0.0005292751 -0.0010218717 -0.0024429467 0.0050526437 -9.2673028 0 568300 -9.2673028 -9.2673028 -0.00011732766 -0.00012639913 -0.00012279276 -0.0001027911 -9.2673028 0 568400 -9.2673028 -9.2673028 1.0955122e-07 1.0743119e-05 2.198298e-05 -3.2397445e-05 -9.2673028 0 568500 -9.2673028 -9.2673028 5.5881815e-07 4.4022784e-07 2.2470228e-07 1.0115243e-06 -9.2673028 0 568563 -9.2673028 -9.2673028 -1.1722082e-09 8.6669919e-09 -2.7550522e-09 -9.4285644e-09 -9.2673028 0 Loop time of 1.68228 on 1 procs for 718 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26667760265 -9.26730281729 -9.26730281729 Force two-norm initial, final = 0.0866647 3.51784e-11 Force max component initial, final = 0.0846647 2.50123e-11 Final line search alpha, max atom move = 1 2.50123e-11 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 94.09 Neigh | 0.013279 | 0.013279 | 0.013279 | 0.0 | 0.79 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 1.26 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.06393 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 568563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568563 -9.2731009 -9.2731009 -12.285902 -0.83980235 -1.0732582 -34.944647 -9.2731009 0 568600 -9.2737786 -9.2737786 -7.7215753 -2.9797186 -7.7278216 -12.457186 -9.2737786 0 568700 -9.2738233 -9.2738233 -0.71716256 -0.17350724 -0.29076596 -1.6872145 -9.2738233 0 568800 -9.2738255 -9.2738255 0.17881023 -0.1548706 0.50709082 0.18421046 -9.2738255 0 568900 -9.2738266 -9.2738266 0.017569085 -0.051052555 -0.12490469 0.2286645 -9.2738266 0 569000 -9.273827 -9.273827 0.00084493729 0.056090852 -0.030399362 -0.023156678 -9.273827 0 569100 -9.273827 -9.273827 -0.001104801 -0.0019967309 -0.00048376729 -0.00083390488 -9.273827 0 569124 -9.273827 -9.273827 2.4969623e-05 0.00010371725 -1.8393174e-05 -1.0415202e-05 -9.273827 0 Loop time of 1.63686 on 1 procs for 561 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 = -9.27310085162 -9.27382702532 -9.27382702532 Force two-norm initial, final = 0.0947212 3.15874e-07 Force max component initial, final = 0.0926508 2.74808e-07 Final line search alpha, max atom move = 1 2.74808e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 94.61 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 1.15 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 1.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.0509 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 569124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569124 -9.2797158 -9.2797158 -11.638365 -1.4539124 -0.052651568 -33.40853 -9.2797158 0 569200 -9.2803782 -9.2803782 0.2349418 -0.98942217 0.89086473 0.80338285 -9.2803782 0 569300 -9.280391 -9.280391 0.047234154 -0.15958738 -0.050407919 0.35169776 -9.280391 0 569400 -9.2804027 -9.2804027 0.2400074 0.32871487 -0.075427882 0.46673522 -9.2804027 0 569500 -9.2804032 -9.2804032 -0.0021195621 0.0037636129 0.0066014974 -0.016723797 -9.2804032 0 569600 -9.2804033 -9.2804033 -0.0011443682 0.0070099356 -0.0038035525 -0.0066394875 -9.2804033 0 569700 -9.2804033 -9.2804033 -0.00012402232 0.00076921901 -0.00063105676 -0.00051022922 -9.2804033 0 569800 -9.2804033 -9.2804033 -2.3312114e-07 2.6500413e-06 -3.0046503e-06 -3.4475441e-07 -9.2804033 0 569830 -9.2804033 -9.2804033 4.0792174e-08 1.9211455e-07 2.1736547e-08 -9.1474579e-08 -9.2804033 0 Loop time of 2.39931 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27971583424 -9.28040326374 -9.28040326374 Force two-norm initial, final = 0.0906531 7.57018e-09 Force max component initial, final = 0.0885275 1.43289e-09 Final line search alpha, max atom move = 0.5 7.16447e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2314 | 2.2314 | 2.2314 | 0.0 | 93.00 Neigh | 0.013589 | 0.013589 | 0.013589 | 0.0 | 0.57 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 1.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.1287 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 569830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569830 -9.2857643 -9.2857643 -10.19532 -1.9544487 0.81140273 -29.442915 -9.2857643 0 569900 -9.286294 -9.286294 1.8868358 1.2773247 3.0519818 1.3312009 -9.286294 0 570000 -9.2862988 -9.2862988 0.044119748 0.06229773 0.020636746 0.049424768 -9.2862988 0 570100 -9.2862994 -9.2862994 0.1414959 0.1242512 0.049570698 0.25066579 -9.2862994 0 570200 -9.2862998 -9.2862998 -0.0011357025 -0.079955999 0.0086551503 0.067893741 -9.2862998 0 570300 -9.2863003 -9.2863003 0.0032172882 0.0096131972 0.0065371913 -0.006498524 -9.2863003 0 570400 -9.2863003 -9.2863003 0.043187219 0.053213811 0.050825859 0.025521986 -9.2863003 0 570500 -9.2863003 -9.2863003 0.0014049779 -0.00012731063 0.0016892201 0.0026530244 -9.2863003 0 570564 -9.2863003 -9.2863003 -0.00019330014 -0.00022347753 -0.00010248822 -0.00025393468 -9.2863003 0 Loop time of 2.2786 on 1 procs for 734 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 = -9.28576426123 -9.28630032998 -9.28630032998 Force two-norm initial, final = 0.0800304 9.42558e-07 Force max component initial, final = 0.0779785 6.72594e-07 Final line search alpha, max atom move = 1 6.72594e-07 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 91.64 Neigh | 0.039207 | 0.039207 | 0.039207 | 0.0 | 1.72 Comm | 0.036329 | 0.036329 | 0.036329 | 0.0 | 1.59 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.1137 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 570564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570564 -9.2903724 -9.2903724 -7.3658483 -2.6192281 2.1087864 -21.587103 -9.2903724 0 570600 -9.2906387 -9.2906387 -1.4285951 -1.7554717 -1.136301 -1.3940127 -9.2906387 0 570700 -9.2906558 -9.2906558 -0.1449999 -0.24596717 0.017193707 -0.20622622 -9.2906558 0 570800 -9.2906567 -9.2906567 0.11738758 0.029406348 0.14213244 0.18062395 -9.2906567 0 570900 -9.290657 -9.290657 -0.070194963 -0.1649342 -0.1039506 0.058299909 -9.290657 0 571000 -9.2906571 -9.2906571 0.0068133138 -0.0037317729 -0.015145623 0.039317337 -9.2906571 0 571100 -9.2906571 -9.2906571 0.015028758 0.028807988 0.0072493744 0.0090289123 -9.2906571 0 571200 -9.2906571 -9.2906571 -5.8649998e-06 -0.0098000615 0.005792173 0.0039902935 -9.2906571 0 571300 -9.2906571 -9.2906571 -0.0058129557 -0.0064759329 -0.0087279084 -0.0022350259 -9.2906571 0 571400 -9.2906571 -9.2906571 -0.00090914684 -0.00066115616 -0.00072923062 -0.0013370537 -9.2906571 0 571500 -9.2906571 -9.2906571 -9.3868513e-05 -8.4115385e-06 0.00015227356 -0.00042546757 -9.2906571 0 571600 -9.2906571 -9.2906571 1.1901152e-05 8.3399521e-05 4.6850611e-05 -9.4546676e-05 -9.2906571 0 571621 -9.2906571 -9.2906571 1.355755e-10 4.665373e-07 -5.8407341e-07 1.1794284e-07 -9.2906571 0 Loop time of 3.22121 on 1 procs for 1057 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29037235995 -9.29065713215 -9.29065713215 Force two-norm initial, final = 0.0592169 1.55786e-08 Force max component initial, final = 0.0571477 3.70273e-09 Final line search alpha, max atom move = 0.5 1.85136e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0536 | 3.0536 | 3.0536 | 0.0 | 94.80 Neigh | 0.0095279 | 0.0095279 | 0.0095279 | 0.0 | 0.30 Comm | 0.034185 | 0.034185 | 0.034185 | 0.0 | 1.06 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.05 Other | | 0.122 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 571621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571621 -9.2926596 -9.2926596 -3.7869158 -4.5617971 3.4839898 -10.28294 -9.2926596 0 571700 -9.2927209 -9.2927209 -0.078697187 -0.26583763 0.21793169 -0.18818562 -9.2927209 0 571800 -9.2927226 -9.2927226 -0.00073020281 -0.063219184 -0.040295909 0.10132448 -9.2927226 0 571900 -9.2927228 -9.2927228 0.0084145177 0.028527808 -0.12572112 0.12243686 -9.2927228 0 572000 -9.2927228 -9.2927228 -0.0006286061 -0.010864286 0.014747228 -0.0057687607 -9.2927228 0 572100 -9.2927228 -9.2927228 -0.00094480138 -0.00087393178 -0.00095662355 -0.0010038488 -9.2927228 0 572200 -9.2927228 -9.2927228 -2.2019923e-06 2.4697013e-05 -6.6411072e-05 3.5108081e-05 -9.2927228 0 572300 -9.2927228 -9.2927228 3.7629639e-06 1.8028772e-06 5.9954013e-06 3.490613e-06 -9.2927228 0 572328 -9.2927228 -9.2927228 7.3998731e-10 -6.1399753e-09 -3.0380309e-09 1.1397968e-08 -9.2927228 0 Loop time of 1.94419 on 1 procs for 707 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 = -9.29265958409 -9.29272283117 -9.29272283117 Force two-norm initial, final = 0.0317597 8.83943e-10 Force max component initial, final = 0.027214 2.19214e-10 Final line search alpha, max atom move = 0.5 1.09607e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8323 | 1.8323 | 1.8323 | 0.0 | 94.24 Neigh | 0.0053132 | 0.0053132 | 0.0053132 | 0.0 | 0.27 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 1.14 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.08317 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 572328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572328 -9.2922716 -9.2922716 0.76502709 -5.3770732 4.9341902 2.7379643 -9.2922716 0 572400 -9.2922778 -9.2922778 0.019859545 0.16363913 -0.048443045 -0.055617452 -9.2922778 0 572500 -9.2922779 -9.2922779 0.0019861856 0.00034422774 0.0028608374 0.0027534918 -9.2922779 0 572600 -9.2922779 -9.2922779 -0.0017798981 -0.0067688 0.00056771168 0.00086139398 -9.2922779 0 572619 -9.2922779 -9.2922779 0.00066202836 0.00050827551 0.00030038476 0.0011774248 -9.2922779 0 Loop time of 1.17989 on 1 procs for 291 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2922715777 -9.2922778521 -9.2922778521 Force two-norm initial, final = 0.020691 3.99549e-06 Force max component initial, final = 0.0142285 3.11556e-06 Final line search alpha, max atom move = 1 3.11556e-06 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 1.83 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.03 Other | | 0.02929 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572619 -9.2896545 -9.2896545 4.8055566 -5.6765368 5.9260261 14.167181 -9.2896545 0 572700 -9.2897612 -9.2897612 -0.2281804 -0.75738478 0.62906326 -0.55621969 -9.2897612 0 572800 -9.2897646 -9.2897646 0.21124289 0.42106096 -0.010501169 0.22316888 -9.2897646 0 572900 -9.2897652 -9.2897652 -0.043652225 -0.10728804 0.046256012 -0.069924643 -9.2897652 0 573000 -9.2897658 -9.2897658 -0.00040178539 -0.00086427466 0.010859352 -0.011200433 -9.2897658 0 573100 -9.2897658 -9.2897658 0.0011597078 0.0018060682 0.0014142557 0.00025879967 -9.2897658 0 573200 -9.2897658 -9.2897658 -1.0951229e-06 1.7584104e-05 1.3883538e-05 -3.475301e-05 -9.2897658 0 573202 -9.2897658 -9.2897658 -3.5264697e-08 -2.1966507e-06 -1.6570632e-06 3.7479198e-06 -9.2897658 0 Loop time of 1.79064 on 1 procs for 583 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28965449579 -9.28976576686 -9.28976576686 Force two-norm initial, final = 0.0441434 1.47243e-08 Force max component initial, final = 0.0374893 9.91724e-09 Final line search alpha, max atom move = 1 9.91724e-09 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 93.96 Neigh | 0.006546 | 0.006546 | 0.006546 | 0.0 | 0.37 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 1.71 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.07001 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 573202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573202 -9.2857504 -9.2857504 7.7628804 -4.7196295 6.24664 21.761631 -9.2857504 0 573300 -9.2859944 -9.2859944 0.36447759 0.81488697 0.5289868 -0.25044099 -9.2859944 0 573400 -9.2859981 -9.2859981 0.061138253 0.065959202 0.082497342 0.034958214 -9.2859981 0 573500 -9.2859984 -9.2859984 0.023374158 -0.034932305 0.047157546 0.057897233 -9.2859984 0 573600 -9.2859986 -9.2859986 0.0126404 0.042631799 0.0052748514 -0.0099854491 -9.2859986 0 573700 -9.2859986 -9.2859986 0.0032740817 0.0070402505 0.0022112226 0.00057077219 -9.2859986 0 573800 -9.2859986 -9.2859986 0.0022580666 0.0032601082 0.0014674224 0.0020466691 -9.2859986 0 573900 -9.2859986 -9.2859986 0.00086179544 0.001123183 -3.7951792e-05 0.0015001551 -9.2859986 0 573912 -9.2859986 -9.2859986 5.0515753e-05 9.3703355e-05 -4.9601957e-05 0.00010744586 -9.2859986 0 Loop time of 1.93125 on 1 procs for 710 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28575044798 -9.28599856728 -9.28599856728 Force two-norm initial, final = 0.0625588 6.03536e-07 Force max component initial, final = 0.0575958 2.84358e-07 Final line search alpha, max atom move = 1 2.84358e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.799 | 1.799 | 1.799 | 0.0 | 93.15 Neigh | 0.0059247 | 0.0059247 | 0.0059247 | 0.0 | 0.31 Comm | 0.054 | 0.054 | 0.054 | 0.0 | 2.80 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.07122 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573912 -9.2814527 -9.2814527 8.5427784 -5.1296453 5.9599803 24.798 -9.2814527 0 574000 -9.2817573 -9.2817573 -0.28118547 0.58600318 -0.43752599 -0.99203361 -9.2817573 0 574100 -9.2817625 -9.2817625 -0.013484621 0.2324305 -0.048925353 -0.22395901 -9.2817625 0 574200 -9.281764 -9.281764 0.27004539 0.57148081 0.031711652 0.20694369 -9.281764 0 574300 -9.2817656 -9.2817656 0.043857122 0.047367998 0.0383629 0.045840468 -9.2817656 0 574400 -9.2817656 -9.2817656 0.0092905198 0.002858277 0.01361149 0.011401792 -9.2817656 0 574500 -9.2817656 -9.2817656 0.00046360998 -0.00056144615 0.0010333104 0.00091896566 -9.2817656 0 574600 -9.2817656 -9.2817656 3.3943868e-07 -1.6764852e-05 3.742709e-06 1.4040459e-05 -9.2817656 0 574633 -9.2817656 -9.2817656 -4.6516848e-08 1.1731162e-07 3.3244244e-06 -3.5812866e-06 -9.2817656 0 Loop time of 2.28049 on 1 procs for 721 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28145273363 -9.28176564849 -9.28176564849 Force two-norm initial, final = 0.0704018 1.63383e-08 Force max component initial, final = 0.0656505 9.48056e-09 Final line search alpha, max atom move = 0.5 4.74028e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1653 | 2.1653 | 2.1653 | 0.0 | 94.95 Neigh | 0.0053017 | 0.0053017 | 0.0053017 | 0.0 | 0.23 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 1.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.04 Other | | 0.07298 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 574633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574633 -9.277306 -9.277306 8.4560033 -4.4913648 5.299097 24.560278 -9.277306 0 574700 -9.2776051 -9.2776051 0.12766882 0.23031863 0.33578712 -0.1830993 -9.2776051 0 574800 -9.2776079 -9.2776079 0.22813521 0.22161578 0.26580507 0.19698477 -9.2776079 0 574900 -9.2776079 -9.2776079 0.087729228 0.017477596 0.062225007 0.18348508 -9.2776079 0 575000 -9.277608 -9.277608 0.010324216 0.032714179 -0.00062196694 -0.0011195644 -9.277608 0 575100 -9.277608 -9.277608 8.7015362e-05 8.5144933e-05 9.5585419e-05 8.0315734e-05 -9.277608 0 575200 -9.277608 -9.277608 3.4374119e-07 2.7935903e-07 4.7475816e-07 2.7710638e-07 -9.277608 0 575300 -9.277608 -9.277608 1.1096721e-08 7.2583414e-09 7.1606356e-09 1.8871186e-08 -9.277608 0 575370 -9.277608 -9.277608 -1.0839647e-09 -1.7739617e-09 -7.2817959e-10 -7.4975288e-10 -9.277608 0 Loop time of 1.88093 on 1 procs for 737 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 = -9.27730599443 -9.27760796356 -9.27760796356 Force two-norm initial, final = 0.0690925 5.45914e-12 Force max component initial, final = 0.0650416 4.69991e-12 Final line search alpha, max atom move = 1 4.69991e-12 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7575 | 1.7575 | 1.7575 | 0.0 | 93.44 Neigh | 0.0068905 | 0.0068905 | 0.0068905 | 0.0 | 0.37 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 1.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.07 Other | | 0.08952 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 575370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575370 -9.2736316 -9.2736316 7.2864242 -4.3038848 4.1735163 21.989641 -9.2736316 0 575400 -9.2738535 -9.2738535 -0.54787817 -0.57583908 -0.72916664 -0.33862879 -9.2738535 0 575500 -9.2738738 -9.2738738 -0.052129667 -0.08683694 0.19104075 -0.26059281 -9.2738738 0 575600 -9.2738742 -9.2738742 -0.020410668 0.041930464 -0.042987389 -0.060175078 -9.2738742 0 575700 -9.2738742 -9.2738742 -0.0063000244 -0.0059654011 -0.012830175 -0.00010449716 -9.2738742 0 575800 -9.2738742 -9.2738742 -0.00071271357 0.0048054031 -0.0051293205 -0.0018142233 -9.2738742 0 575900 -9.2738742 -9.2738742 0.0031229538 0.0030197209 0.0023027185 0.0040464221 -9.2738742 0 576000 -9.2738742 -9.2738742 -0.00089314402 -0.0015979909 -0.0016781824 0.00059674133 -9.2738742 0 576100 -9.2738742 -9.2738742 0.0015420613 0.0005317649 0.00066141847 0.0034330006 -9.2738742 0 576200 -9.2738742 -9.2738742 8.3950264e-05 -3.2132501e-05 2.2386346e-05 0.00026159695 -9.2738742 0 576300 -9.2738742 -9.2738742 3.4595451e-07 -4.0552629e-07 4.4345708e-08 1.3990441e-06 -9.2738742 0 576319 -9.2738742 -9.2738742 6.8445652e-08 8.9643364e-07 4.0081629e-07 -1.091913e-06 -9.2738742 0 Loop time of 2.29441 on 1 procs for 949 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2736316145 -9.27387422025 -9.27387422025 Force two-norm initial, final = 0.0616988 4.3322e-09 Force max component initial, final = 0.0582525 2.89248e-09 Final line search alpha, max atom move = 1 2.89248e-09 Iterations, force evaluations = 949 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.16 | 2.16 | 2.16 | 0.0 | 94.14 Neigh | 0.0099823 | 0.0099823 | 0.0099823 | 0.0 | 0.44 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 1.16 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.05 Other | | 0.09632 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576319 -9.2706125 -9.2706125 5.9811896 -3.5513676 3.2414141 18.253522 -9.2706125 0 576400 -9.2707775 -9.2707775 0.030048743 0.066258956 0.057198625 -0.033311351 -9.2707775 0 576500 -9.2707785 -9.2707785 0.041507 0.040727616 0.039329212 0.044464172 -9.2707785 0 576600 -9.2707786 -9.2707786 0.011830356 -0.00069605564 0.030992937 0.0051941853 -9.2707786 0 576700 -9.2707786 -9.2707786 -0.00066187776 0.010655842 0.0021040784 -0.014745554 -9.2707786 0 576800 -9.2707786 -9.2707786 0.0015168636 -0.00099870197 5.2211598e-08 0.0055492406 -9.2707786 0 576900 -9.2707786 -9.2707786 -0.0010276368 -0.0008871011 -0.00010472896 -0.0020910802 -9.2707786 0 577000 -9.2707786 -9.2707786 0.0010656176 0.00065531241 0.0011091557 0.0014323847 -9.2707786 0 577100 -9.2707786 -9.2707786 0.00063546651 0.00015383099 0.0017295671 2.3001399e-05 -9.2707786 0 577200 -9.2707786 -9.2707786 0.00021594732 -5.5108795e-05 -8.5202602e-05 0.00078815336 -9.2707786 0 577244 -9.2707786 -9.2707786 0.00017577226 0.00082728971 0.0003042894 -0.00060426233 -9.2707786 0 Loop time of 2.61348 on 1 procs for 925 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27061248199 -9.27077863509 -9.27077863509 Force two-norm initial, final = 0.0510982 2.92139e-06 Force max component initial, final = 0.0483694 2.19288e-06 Final line search alpha, max atom move = 1 2.19288e-06 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4633 | 2.4633 | 2.4633 | 0.0 | 94.25 Neigh | 0.0070848 | 0.0070848 | 0.0070848 | 0.0 | 0.27 Comm | 0.028663 | 0.028663 | 0.028663 | 0.0 | 1.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.04 Other | | 0.1131 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577244 -9.2683111 -9.2683111 5.0992133 -1.8334342 3.0096514 14.121423 -9.2683111 0 577300 -9.2684075 -9.2684075 -0.2126527 -0.16130381 -0.25650414 -0.22015014 -9.2684075 0 577400 -9.2684111 -9.2684111 -0.045028387 -0.076329679 -0.0061572309 -0.052598251 -9.2684111 0 577500 -9.2684111 -9.2684111 -0.0019026752 -0.015502426 -0.0081754692 0.017969869 -9.2684111 0 577600 -9.2684111 -9.2684111 -0.0028455085 -0.0028050508 -0.0028977938 -0.002833681 -9.2684111 0 577700 -9.2684111 -9.2684111 2.0992435e-05 -2.4492517e-06 4.6361739e-05 1.9064818e-05 -9.2684111 0 577731 -9.2684111 -9.2684111 -2.148149e-05 -3.1041343e-05 -1.2028673e-05 -2.1374454e-05 -9.2684111 0 Loop time of 1.65401 on 1 procs for 487 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26831113053 -9.26841114612 -9.26841114612 Force two-norm initial, final = 0.0394009 1.10825e-07 Force max component initial, final = 0.0374289 8.22947e-08 Final line search alpha, max atom move = 1 8.22947e-08 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 95.28 Neigh | 0.0065408 | 0.0065408 | 0.0065408 | 0.0 | 0.40 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 0.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.04 Other | | 0.05615 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577731 -9.2667706 -9.2667706 3.8117519 -0.88250977 2.1031591 10.214606 -9.2667706 0 577800 -9.2668173 -9.2668173 -0.11422782 -0.016143294 -0.20640636 -0.1201338 -9.2668173 0 577900 -9.2668192 -9.2668192 -0.00134493 0.033403513 -0.057133753 0.01969545 -9.2668192 0 578000 -9.2668193 -9.2668193 0.02778418 -0.0091238037 0.023275313 0.06920103 -9.2668193 0 578100 -9.2668193 -9.2668193 0.011332913 0.0015417468 0.018101445 0.014355547 -9.2668193 0 578200 -9.2668193 -9.2668193 -0.00065108704 0.002712951 -0.00010844042 -0.0045577717 -9.2668193 0 578300 -9.2668193 -9.2668193 -0.0011983735 0.00047920813 -0.0023064016 -0.0017679271 -9.2668193 0 578400 -9.2668193 -9.2668193 2.7893292e-05 -3.4751159e-05 4.3743846e-05 7.4687188e-05 -9.2668193 0 578437 -9.2668193 -9.2668193 -1.2634669e-08 -3.8853742e-07 2.1926432e-07 1.313691e-07 -9.2668193 0 Loop time of 1.96797 on 1 procs for 706 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26677059342 -9.26681931159 -9.26681931159 Force two-norm initial, final = 0.0282654 5.27365e-08 Force max component initial, final = 0.0270795 1.19781e-08 Final line search alpha, max atom move = 0.5 5.98906e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8178 | 1.8178 | 1.8178 | 0.0 | 92.37 Neigh | 0.019178 | 0.019178 | 0.019178 | 0.0 | 0.97 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 1.38 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.04 Other | | 0.103 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 578437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578437 -9.2660207 -9.2660207 1.2451989 -1.0220236 0.98046991 3.7771503 -9.2660207 0 578500 -9.2660297 -9.2660297 0.019271941 0.066854815 -0.015565112 0.0065261209 -9.2660297 0 578600 -9.2660299 -9.2660299 0.00066151863 0.033624922 -0.022462097 -0.0091782694 -9.2660299 0 578700 -9.2660299 -9.2660299 -0.00077432862 0.00032617862 -0.0021090842 -0.0005400803 -9.2660299 0 578792 -9.2660299 -9.2660299 -2.1940543e-06 2.3871834e-06 -7.6264734e-06 -1.3428728e-06 -9.2660299 0 Loop time of 1.04782 on 1 procs for 355 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 = -9.26602073777 -9.26602989486 -9.26602989486 Force two-norm initial, final = 0.0109841 4.47771e-07 Force max component initial, final = 0.010015 1.08283e-07 Final line search alpha, max atom move = 0.5 5.41415e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 95.67 Neigh | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.15 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 1.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.03213 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578792 -9.2660378 -9.2660378 -0.035037483 0.040775578 -0.013030678 -0.13285735 -9.2660378 0 578800 -9.2660378 -9.2660378 -0.014322636 -0.01700442 -0.0090240373 -0.016939452 -9.2660378 0 578900 -9.2660378 -9.2660378 0.00014841478 6.1978994e-05 0.00025307667 0.00013018868 -9.2660378 0 579000 -9.2660378 -9.2660378 6.5141547e-06 1.6303359e-05 8.6450778e-06 -5.405973e-06 -9.2660378 0 579037 -9.2660378 -9.2660378 4.8332836e-07 -1.8095879e-07 6.4813673e-07 9.8280713e-07 -9.2660378 0 Loop time of 0.576974 on 1 procs for 245 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26603775876 -9.26603776858 -9.26603776858 Force two-norm initial, final = 0.000378232 4.87829e-09 Force max component initial, final = 0.000352286 2.60603e-09 Final line search alpha, max atom move = 1 2.60603e-09 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53518 | 0.53518 | 0.53518 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072567 | 0.0072567 | 0.0072567 | 0.0 | 1.26 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.03412 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579037 -9.2668117 -9.2668117 -1.8867777 0.65350758 -1.5207505 -4.79309 -9.2668117 0 579100 -9.2668238 -9.2668238 -0.45710483 -0.36448821 -0.79507523 -0.21175106 -9.2668238 0 579200 -9.2668241 -9.2668241 -0.0032859125 -0.0022812062 -0.001535991 -0.0060405403 -9.2668241 0 579300 -9.2668241 -9.2668241 -0.0032807757 -0.0034201069 -0.0015020818 -0.0049201386 -9.2668241 0 579400 -9.2668241 -9.2668241 0.010505787 0.014529162 0.013703412 0.0032847869 -9.2668241 0 579500 -9.2668241 -9.2668241 0.00017413463 -0.00032532982 -0.00083098315 0.0016787169 -9.2668241 0 579509 -9.2668241 -9.2668241 -0.00015729958 -5.8533676e-05 1.004742e-05 -0.00042341248 -9.2668241 0 Loop time of 0.985118 on 1 procs for 472 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26681168655 -9.26682406417 -9.26682406417 Force two-norm initial, final = 0.0137167 1.23865e-06 Force max component initial, final = 0.0127094 1.12272e-06 Final line search alpha, max atom move = 1 1.12272e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92091 | 0.92091 | 0.92091 | 0.0 | 93.48 Neigh | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.16 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 2.55 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.03689 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579509 -9.2683296 -9.2683296 -3.0500178 1.4567494 -1.5817498 -9.0250531 -9.2683296 0 579600 -9.268374 -9.268374 -0.16544081 -0.19903264 0.068240689 -0.36553047 -9.268374 0 579700 -9.2683742 -9.2683742 -0.0023620035 0.0058726149 -0.0049972507 -0.0079613747 -9.2683742 0 579800 -9.2683742 -9.2683742 0.0059889154 0.014444709 -0.0022439784 0.0057660155 -9.2683742 0 579900 -9.2683742 -9.2683742 -0.00022108639 -0.00072239276 -5.3883636e-05 0.00011301723 -9.2683742 0 580000 -9.2683742 -9.2683742 1.0041258e-05 1.706136e-06 5.3906587e-06 2.302698e-05 -9.2683742 0 580100 -9.2683742 -9.2683742 2.5096495e-09 6.3666577e-09 6.3743753e-09 -5.2120845e-09 -9.2683742 0 580200 -9.2683742 -9.2683742 -2.8455282e-10 -4.3832918e-10 -7.0156276e-10 2.8623348e-10 -9.2683742 0 580253 -9.2683742 -9.2683742 -2.8500346e-10 -5.5492806e-10 1.9132505e-10 -4.9140738e-10 -9.2683742 0 Loop time of 1.97417 on 1 procs for 744 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26832960507 -9.26837422677 -9.26837422677 Force two-norm initial, final = 0.0251248 2.05727e-12 Force max component initial, final = 0.023929 1.4711e-12 Final line search alpha, max atom move = 1 1.4711e-12 Iterations, force evaluations = 744 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.861 | 1.861 | 1.861 | 0.0 | 94.27 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.13 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 1.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.04 Other | | 0.08973 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 580253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580253 -9.2705821 -9.2705821 -4.752682 1.7237589 -2.7646847 -13.21712 -9.2705821 0 580300 -9.2706759 -9.2706759 0.10433007 0.015225069 0.31294922 -0.015184068 -9.2706759 0 580400 -9.2706794 -9.2706794 -0.047551632 -0.10375668 0.040327649 -0.07922587 -9.2706794 0 580500 -9.2706796 -9.2706796 -0.088093481 0.055719655 -0.1645658 -0.1554343 -9.2706796 0 580600 -9.2706797 -9.2706797 -0.038525236 -0.11621185 -0.030533967 0.031170113 -9.2706797 0 580700 -9.2706797 -9.2706797 0.0083654255 0.013864646 -0.0013364926 0.012568123 -9.2706797 0 580800 -9.2706797 -9.2706797 -4.6190516e-06 -5.5980187e-05 9.825647e-05 -5.6133438e-05 -9.2706797 0 580855 -9.2706797 -9.2706797 8.5855575e-07 3.9354629e-06 -3.919294e-06 2.5594983e-06 -9.2706797 0 Loop time of 1.31291 on 1 procs for 602 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 = -9.27058207777 -9.27067970488 -9.27067970488 Force two-norm initial, final = 0.0368623 2.20014e-08 Force max component initial, final = 0.0350391 1.04306e-08 Final line search alpha, max atom move = 1 1.04306e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 94.37 Neigh | 0.0042827 | 0.0042827 | 0.0042827 | 0.0 | 0.33 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 1.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.05062 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580855 -9.2735722 -9.2735722 -4.1635677 4.2292375 -1.8141637 -14.905777 -9.2735722 0 580900 -9.2737089 -9.2737089 -0.081204043 0.57578613 -0.16738468 -0.65201357 -9.2737089 0 581000 -9.2737138 -9.2737138 -0.1550751 -0.35822091 -0.36174499 0.2547406 -9.2737138 0 581100 -9.273714 -9.273714 -0.057789946 -0.069379593 -0.066467695 -0.03752255 -9.273714 0 581200 -9.273714 -9.273714 -0.037808176 -0.020063623 -0.024324874 -0.069036032 -9.273714 0 581300 -9.273714 -9.273714 -0.0023886839 -0.0021270062 -0.00079262356 -0.0042464218 -9.273714 0 581400 -9.273714 -9.273714 -7.1538839e-05 -0.0004191606 0.00022488188 -2.0337795e-05 -9.273714 0 581500 -9.273714 -9.273714 -5.0487312e-05 -1.2106315e-05 -0.00011237125 -2.6984365e-05 -9.273714 0 581561 -9.273714 -9.273714 -1.0023119e-09 -9.5335165e-08 5.3437692e-08 3.8890537e-08 -9.273714 0 Loop time of 2.22145 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27357220696 -9.27371399858 -9.27371399858 Force two-norm initial, final = 0.0423717 5.59965e-09 Force max component initial, final = 0.0395076 1.58896e-09 Final line search alpha, max atom move = 0.5 7.94481e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1215 | 2.1215 | 2.1215 | 0.0 | 95.50 Neigh | 0.0042737 | 0.0042737 | 0.0042737 | 0.0 | 0.19 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.04 Other | | 0.07387 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 581561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581561 -9.2771815 -9.2771815 -6.748054 3.3302271 -3.8882136 -19.686175 -9.2771815 0 581600 -9.2773885 -9.2773885 0.23427872 0.32559181 1.327442 -0.95019765 -9.2773885 0 581700 -9.2774073 -9.2774073 -0.074825909 -0.033146195 -0.10866474 -0.08266679 -9.2774073 0 581800 -9.2774076 -9.2774076 -0.048395771 -0.06993263 -0.065787974 -0.0094667085 -9.2774076 0 581900 -9.2774076 -9.2774076 0.001533097 0.0010873436 0.0020383674 0.0014735801 -9.2774076 0 582000 -9.2774076 -9.2774076 0.00016858242 0.00020061641 0.00018836412 0.00011676673 -9.2774076 0 582100 -9.2774076 -9.2774076 2.0341231e-05 4.7691684e-05 4.4982466e-05 -3.1650458e-05 -9.2774076 0 582200 -9.2774076 -9.2774076 3.9885595e-06 1.1551243e-05 1.035592e-05 -9.9414851e-06 -9.2774076 0 582267 -9.2774076 -9.2774076 1.1482185e-09 -2.0798335e-08 2.6948549e-08 -2.7055579e-09 -9.2774076 0 Loop time of 1.88379 on 1 procs for 706 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 = -9.27718145536 -9.27740763057 -9.27740763057 Force two-norm initial, final = 0.0550733 5.08533e-10 Force max component initial, final = 0.0521678 1.14564e-10 Final line search alpha, max atom move = 0.5 5.7282e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7875 | 1.7875 | 1.7875 | 0.0 | 94.89 Neigh | 0.0077734 | 0.0077734 | 0.0077734 | 0.0 | 0.41 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 1.06 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.06753 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 582267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582267 -9.2812546 -9.2812546 -8.0244653 2.9021749 -4.566806 -22.408765 -9.2812546 0 582300 -9.2815161 -9.2815161 -4.1591287 -5.9957932 -5.660692 -0.82090077 -9.2815161 0 582400 -9.2815402 -9.2815402 -0.01194626 -0.2657155 0.056443557 0.17343317 -9.2815402 0 582500 -9.2815415 -9.2815415 0.031681241 0.01503143 -0.0098162768 0.089828571 -9.2815415 0 582600 -9.2815418 -9.2815418 0.012497058 -0.0014607013 0.030882622 0.0080692544 -9.2815418 0 582700 -9.2815419 -9.2815419 -0.0006848973 -0.0079061461 -0.021065525 0.026916979 -9.2815419 0 582800 -9.2815419 -9.2815419 -0.0010400076 0.002145909 -0.00067660399 -0.0045893277 -9.2815419 0 582900 -9.2815419 -9.2815419 0.00028735568 -7.625903e-05 -0.00073943214 0.0016777582 -9.2815419 0 583000 -9.2815419 -9.2815419 -0.00022874214 -0.00022860791 -0.00029129376 -0.00016632476 -9.2815419 0 583100 -9.2815419 -9.2815419 4.6789594e-06 -5.8632853e-06 -2.4544627e-05 4.4444791e-05 -9.2815419 0 583148 -9.2815419 -9.2815419 2.1904037e-07 2.4248404e-06 9.424592e-07 -2.7101785e-06 -9.2815419 0 Loop time of 2.11123 on 1 procs for 881 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28125455557 -9.28154190798 -9.28154190798 Force two-norm initial, final = 0.0623537 1.02085e-08 Force max component initial, final = 0.059365 7.18004e-09 Final line search alpha, max atom move = 1 7.18004e-09 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0001 | 2.0001 | 2.0001 | 0.0 | 94.74 Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 0.42 Comm | 0.025292 | 0.025292 | 0.025292 | 0.0 | 1.20 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.05 Other | | 0.07565 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 583148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583148 -9.2854617 -9.2854617 -7.444273 4.4448624 -5.1258899 -21.651792 -9.2854617 0 583200 -9.2857318 -9.2857318 1.9939587 3.1218068 3.8037746 -0.94370547 -9.2857318 0 583300 -9.2857444 -9.2857444 0.040735943 0.029324578 0.042266168 0.050617081 -9.2857444 0 583400 -9.2857445 -9.2857445 0.039763171 0.02621261 0.037697302 0.055379602 -9.2857445 0 583500 -9.2857445 -9.2857445 -0.0040463186 -0.0053925967 0.00066316983 -0.0074095288 -9.2857445 0 583600 -9.2857445 -9.2857445 0.00038228847 -0.00037712809 0.00066729359 0.00085669992 -9.2857445 0 583700 -9.2857445 -9.2857445 -2.8111887e-05 -4.3150617e-05 -1.2169031e-05 -2.9016013e-05 -9.2857445 0 583731 -9.2857445 -9.2857445 -3.6683096e-06 -4.8902083e-06 -7.0397595e-06 9.2503884e-07 -9.2857445 0 Loop time of 1.39725 on 1 procs for 583 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28546168074 -9.28574452688 -9.28574452688 Force two-norm initial, final = 0.061402 2.35985e-08 Force max component initial, final = 0.0573401 1.86391e-08 Final line search alpha, max atom move = 1 1.86391e-08 Iterations, force evaluations = 583 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 94.53 Neigh | 0.0076408 | 0.0076408 | 0.0076408 | 0.0 | 0.55 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 1.22 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.05087 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 583731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583731 -9.2892207 -9.2892207 -6.8187627 4.0517039 -5.4452621 -19.06273 -9.2892207 0 583800 -9.2894405 -9.2894405 -0.14943774 -0.24766262 -0.22328925 0.022638634 -9.2894405 0 583900 -9.2894418 -9.2894418 0.0074018693 -0.017473962 -0.0087423312 0.048421901 -9.2894418 0 584000 -9.2894419 -9.2894419 0.0073515858 0.026184911 -0.038381683 0.034251529 -9.2894419 0 584100 -9.289442 -9.289442 -0.024091879 -0.020480851 -0.03181903 -0.019975756 -9.289442 0 584200 -9.289442 -9.289442 0.00049044694 0.0016164189 0.0029176177 -0.0030626958 -9.289442 0 584300 -9.289442 -9.289442 -0.00036258897 -0.00051074989 -0.00068872972 0.0001117127 -9.289442 0 584400 -9.289442 -9.289442 0.00021353584 0.00035069643 0.00033860818 -4.8697096e-05 -9.289442 0 584442 -9.289442 -9.289442 5.0029851e-08 7.2658958e-07 -4.6315174e-06 4.0550174e-06 -9.289442 0 Loop time of 1.69787 on 1 procs for 711 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 = -9.28922069991 -9.2894420418 -9.2894420418 Force two-norm initial, final = 0.0547358 3.39724e-08 Force max component initial, final = 0.0504677 1.22597e-08 Final line search alpha, max atom move = 0.5 6.12986e-09 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 93.87 Neigh | 0.0081496 | 0.0081496 | 0.0081496 | 0.0 | 0.48 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 1.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.07501 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 584442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584442 -9.2917383 -9.2917383 -4.2285564 5.181715 -5.3620849 -12.505299 -9.2917383 0 584500 -9.2918321 -9.2918321 -0.43734668 -0.5941618 -0.60366775 -0.11421048 -9.2918321 0 584600 -9.291834 -9.291834 -0.024565956 0.070489314 0.037072115 -0.1812593 -9.291834 0 584700 -9.2918344 -9.2918344 -0.052651408 -0.0099630888 -0.084465138 -0.063525997 -9.2918344 0 584800 -9.2918346 -9.2918346 0.0075099572 -0.036237128 0.044927295 0.013839704 -9.2918346 0 584900 -9.2918346 -9.2918346 -0.00060305342 -0.00061033411 -0.00047943103 -0.00071939511 -9.2918346 0 585000 -9.2918346 -9.2918346 1.2146828e-05 1.3978659e-05 9.0036837e-06 1.3458141e-05 -9.2918346 0 585100 -9.2918346 -9.2918346 -2.0025357e-08 -1.4444031e-08 -7.7759603e-08 3.2127561e-08 -9.2918346 0 585110 -9.2918346 -9.2918346 -6.0894143e-09 8.6494057e-09 -7.5784705e-08 4.8867057e-08 -9.2918346 0 Loop time of 1.74776 on 1 procs for 668 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29173833444 -9.29183458092 -9.29183458092 Force two-norm initial, final = 0.0392468 2.43314e-10 Force max component initial, final = 0.0330981 2.00575e-10 Final line search alpha, max atom move = 1 2.00575e-10 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 93.62 Neigh | 0.0049958 | 0.0049958 | 0.0049958 | 0.0 | 0.29 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 1.04 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.08759 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585110 -9.2921421 -9.2921421 -1.1078125 5.0119517 -5.5976493 -2.73774 -9.2921421 0 585200 -9.2921475 -9.2921475 0.15309713 0.31077337 0.058803416 0.089714598 -9.2921475 0 585300 -9.2921475 -9.2921475 -0.0010082916 -0.0028601614 -0.0022064028 0.0020416893 -9.2921475 0 585400 -9.2921475 -9.2921475 -0.00038643901 0.00056233604 -0.00071835625 -0.0010032968 -9.2921475 0 585500 -9.2921475 -9.2921475 6.6776507e-05 -2.3816759e-05 8.8592184e-05 0.0001355541 -9.2921475 0 585523 -9.2921475 -9.2921475 -5.3401898e-06 -3.2306278e-06 -1.3292108e-06 -1.1460731e-05 -9.2921475 0 Loop time of 1.49953 on 1 procs for 413 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 = -9.29214214825 -9.29214750577 -9.29214750577 Force two-norm initial, final = 0.0212001 5.22816e-08 Force max component initial, final = 0.014813 3.03286e-08 Final line search alpha, max atom move = 1 3.03286e-08 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 1.90 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.04 Other | | 0.05119 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585523 -9.2899259 -9.2899259 4.2587173 4.94566 -3.8468248 11.677317 -9.2899259 0 585600 -9.2900013 -9.2900013 0.35575471 1.0651245 -0.22331315 0.2254528 -9.2900013 0 585700 -9.2900019 -9.2900019 -0.02952338 -0.047653997 -0.0077160453 -0.033200096 -9.2900019 0 585800 -9.2900019 -9.2900019 -0.021710352 -0.03067999 -0.0060828744 -0.028368193 -9.2900019 0 585900 -9.2900019 -9.2900019 -6.6774934e-05 -0.0013956003 0.0013212437 -0.00012596821 -9.2900019 0 586000 -9.2900019 -9.2900019 0.00020508296 5.4478612e-06 0.0002059429 0.00040385811 -9.2900019 0 586100 -9.2900019 -9.2900019 -0.00019944329 -0.0003053869 -0.00011243403 -0.00018050894 -9.2900019 0 586200 -9.2900019 -9.2900019 -2.7688794e-07 4.2795445e-06 -4.8828592e-06 -2.2734915e-07 -9.2900019 0 586229 -9.2900019 -9.2900019 3.4229294e-09 1.246069e-08 -4.2382164e-10 -1.7680807e-09 -9.2900019 0 Loop time of 1.57765 on 1 procs for 706 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28992591872 -9.29000193989 -9.29000193989 Force two-norm initial, final = 0.0357593 2.69998e-09 Force max component initial, final = 0.0309003 5.84987e-10 Final line search alpha, max atom move = 0.5 2.92494e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 94.44 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.23 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 1.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.07 Other | | 0.06201 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586229 -9.2853193 -9.2853193 8.5658956 2.9361432 -2.3366918 25.098235 -9.2853193 0 586300 -9.2856455 -9.2856455 0.29645525 0.6771314 0.72009895 -0.5078646 -9.2856455 0 586400 -9.2856474 -9.2856474 -0.0089966951 -0.012970931 -0.012742633 -0.0012765214 -9.2856474 0 586500 -9.2856475 -9.2856475 0.0031018875 0.0083772809 0.0059028402 -0.0049744585 -9.2856475 0 586600 -9.2856475 -9.2856475 -0.0011025205 -0.0019580117 4.1305827e-05 -0.0013908555 -9.2856475 0 586700 -9.2856475 -9.2856475 -9.7375116e-05 -0.0001224506 -0.00010950733 -6.0167419e-05 -9.2856475 0 586800 -9.2856475 -9.2856475 2.2831812e-08 3.7696016e-08 -8.8756619e-08 1.1955604e-07 -9.2856475 0 586826 -9.2856475 -9.2856475 1.5285646e-07 3.7761698e-07 -1.2617703e-07 2.0712942e-07 -9.2856475 0 Loop time of 1.50561 on 1 procs for 597 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28531933762 -9.28564747981 -9.28564747981 Force two-norm initial, final = 0.0688116 1.19335e-09 Force max component initial, final = 0.0664246 9.99748e-10 Final line search alpha, max atom move = 1 9.99748e-10 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 92.07 Neigh | 0.0037689 | 0.0037689 | 0.0037689 | 0.0 | 0.25 Comm | 0.041415 | 0.041415 | 0.041415 | 0.0 | 2.75 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.07323 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 586826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586826 -9.2791829 -9.2791829 12.250647 2.2117837 -0.93445748 35.474615 -9.2791829 0 586900 -9.2797918 -9.2797918 0.28287101 0.23827462 0.12810029 0.48223814 -9.2797918 0 587000 -9.2797987 -9.2797987 0.39125109 0.51767312 0.49541249 0.16066767 -9.2797987 0 587100 -9.2798 -9.2798 0.18350044 0.083150446 0.25194641 0.21540445 -9.2798 0 587200 -9.2798023 -9.2798023 0.036574097 -0.1693159 0.026868462 0.25216973 -9.2798023 0 587300 -9.279803 -9.279803 -0.0022974581 -0.046418269 0.043040809 -0.0035149144 -9.279803 0 587400 -9.279803 -9.279803 0.012037724 0.015292262 0.0011694196 0.019651491 -9.279803 0 587500 -9.279803 -9.279803 0.00010770054 0.00094990945 -0.00088370025 0.00025689242 -9.279803 0 587600 -9.279803 -9.279803 -0.0036452025 -0.0029643043 -0.0045278609 -0.0034434423 -9.279803 0 587700 -9.279803 -9.279803 -0.00078694979 -0.00088443058 -0.00074146684 -0.00073495196 -9.279803 0 587800 -9.279803 -9.279803 -3.4799603e-05 -4.7289042e-05 -2.4835096e-05 -3.2274671e-05 -9.279803 0 587857 -9.279803 -9.279803 2.3513524e-05 5.1177739e-05 3.48628e-07 1.9014206e-05 -9.279803 0 Loop time of 3.51972 on 1 procs for 1031 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 = -9.27918290644 -9.27980303182 -9.27980303182 Force two-norm initial, final = 0.0964298 1.45619e-07 Force max component initial, final = 0.0939153 1.3556e-07 Final line search alpha, max atom move = 1 1.3556e-07 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2968 | 3.2968 | 3.2968 | 0.0 | 93.67 Neigh | 0.0092349 | 0.0092349 | 0.0092349 | 0.0 | 0.26 Comm | 0.062751 | 0.062751 | 0.062751 | 0.0 | 1.78 Output | 0.014122 | 0.014122 | 0.014122 | 0.0 | 0.40 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.04 Other | | 0.1352 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 587857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587857 -9.2725309 -9.2725309 14.18731 1.4780273 0.069309244 41.014593 -9.2725309 0 587900 -9.273294 -9.273294 -0.18703052 0.012978253 -0.21847269 -0.35559713 -9.273294 0 588000 -9.273324 -9.273324 0.45731235 0.6226776 0.78376974 -0.034510289 -9.273324 0 588100 -9.2733255 -9.2733255 -0.064683209 0.0076189358 -0.24388298 0.042214422 -9.2733255 0 588200 -9.2733263 -9.2733263 0.11572287 0.023714717 0.051603269 0.27185063 -9.2733263 0 588300 -9.2733269 -9.2733269 0.0060163683 0.022639023 0.0011485246 -0.0057384425 -9.2733269 0 588400 -9.2733269 -9.2733269 0.0017894225 -0.005567137 0.014157993 -0.0032225884 -9.2733269 0 588500 -9.2733269 -9.2733269 0.00015727913 0.00074301764 9.1782609e-06 -0.0002803585 -9.2733269 0 588600 -9.2733269 -9.2733269 -0.00013051533 -0.00021950866 -0.00026756777 9.5530442e-05 -9.2733269 0 588660 -9.2733269 -9.2733269 -0.00015882082 -0.00013645721 -0.00011658657 -0.00022341868 -9.2733269 0 Loop time of 1.94848 on 1 procs for 803 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27253088255 -9.27332690218 -9.27332690218 Force two-norm initial, final = 0.111291 8.82497e-07 Force max component initial, final = 0.10863 5.91699e-07 Final line search alpha, max atom move = 1 5.91699e-07 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 93.91 Neigh | 0.008625 | 0.008625 | 0.008625 | 0.0 | 0.44 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 1.18 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.05 Other | | 0.08588 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 588660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588660 -9.2660758 -9.2660758 14.304575 -0.22441995 1.0660023 42.072144 -9.2660758 0 588700 -9.2668468 -9.2668468 -1.7232035 -3.1021948 -2.610885 0.54346924 -9.2668468 0 588800 -9.2668879 -9.2668879 -0.13057234 -0.3076403 -0.67439735 0.59032062 -9.2668879 0 588900 -9.2668916 -9.2668916 -0.23197695 -0.3118261 -0.27022489 -0.11387987 -9.2668916 0 589000 -9.2668928 -9.2668928 -0.0048865763 -0.043513483 0.015899591 0.012954163 -9.2668928 0 589100 -9.2668932 -9.2668932 0.019921294 0.043927281 -0.014127075 0.029963676 -9.2668932 0 589200 -9.2668932 -9.2668932 0.00014319641 0.00020931611 7.9411033e-05 0.0001408621 -9.2668932 0 589231 -9.2668932 -9.2668932 -0.00011580287 -0.00025544605 -1.3880135e-05 -7.8082422e-05 -9.2668932 0 Loop time of 1.30461 on 1 procs for 571 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2660757589 -9.26689320647 -9.26689320647 Force two-norm initial, final = 0.114106 1.12144e-06 Force max component initial, final = 0.111489 6.77361e-07 Final line search alpha, max atom move = 1 6.77361e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 93.31 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 0.93 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 1.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.05778 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 589231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589231 -9.2601963 -9.2601963 13.427632 -0.61620105 0.80760155 40.091497 -9.2601963 0 589300 -9.260923 -9.260923 -1.3438523 -2.8368352 -0.68753954 -0.50718218 -9.260923 0 589400 -9.2609295 -9.2609295 0.077764827 0.23840406 -0.084699699 0.079590123 -9.2609295 0 589500 -9.2609296 -9.2609296 0.0011017043 0.035402883 -0.036538498 0.0044407281 -9.2609296 0 589600 -9.2609296 -9.2609296 5.676836e-05 6.8836185e-05 4.8425339e-06 9.6626361e-05 -9.2609296 0 589700 -9.2609296 -9.2609296 0.0022003241 0.0014114333 0.004571154 0.00061838511 -9.2609296 0 589800 -9.2609296 -9.2609296 -0.00033663728 0.00061882875 -0.0001481167 -0.0014806239 -9.2609296 0 589900 -9.2609296 -9.2609296 -0.00084801189 -0.0011860904 -0.00097401628 -0.00038392902 -9.2609296 0 589937 -9.2609296 -9.2609296 -5.6921829e-07 1.2483221e-06 -7.5878525e-08 -2.8800984e-06 -9.2609296 0 Loop time of 2.63004 on 1 procs for 706 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 = -9.2601962551 -9.26092963318 -9.26092963318 Force two-norm initial, final = 0.108719 2.064e-07 Force max component initial, final = 0.106298 4.19476e-08 Final line search alpha, max atom move = 0.5 2.09738e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5183 | 2.5183 | 2.5183 | 0.0 | 95.75 Neigh | 0.010271 | 0.010271 | 0.010271 | 0.0 | 0.39 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.80 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Other | | 0.07932 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 589937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589937 -9.2592295 -9.2592295 4.0052019 1.2300898 -0.52005622 11.305572 -9.2592295 0 590000 -9.2592881 -9.2592881 -0.022420175 -0.12686756 0.053779636 0.0058274031 -9.2592881 0 590100 -9.2592887 -9.2592887 -0.02870509 0.037255032 -0.10919761 -0.014172692 -9.2592887 0 590200 -9.2592888 -9.2592888 0.0023965814 0.014185396 -0.0082794215 0.0012837697 -9.2592888 0 590300 -9.2592888 -9.2592888 0.00019214086 0.0015061475 -0.00096960526 3.9880321e-05 -9.2592888 0 590400 -9.2592888 -9.2592888 -3.0898288e-05 -1.248236e-05 -1.7010595e-05 -6.3201908e-05 -9.2592888 0 590500 -9.2592888 -9.2592888 -3.8059812e-07 9.0329601e-07 -2.0657622e-06 2.0671797e-08 -9.2592888 0 590541 -9.2592888 -9.2592888 1.753545e-07 5.9083907e-07 -2.7060771e-07 2.0583215e-07 -9.2592888 0 Loop time of 1.75238 on 1 procs for 604 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2592295063 -9.25928875315 -9.25928875315 Force two-norm initial, final = 0.0307777 2.18115e-09 Force max component initial, final = 0.0299914 1.56763e-09 Final line search alpha, max atom move = 0.5 7.83814e-10 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6523 | 1.6523 | 1.6523 | 0.0 | 94.29 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 0.74 Comm | 0.017681 | 0.017681 | 0.017681 | 0.0 | 1.01 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.06847 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 590541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590541 -9.2534305 -9.2534305 11.428503 -2.3930134 0.37015839 36.308364 -9.2534305 0 590600 -9.2540152 -9.2540152 1.3988622 1.5234737 1.012706 1.6604071 -9.2540152 0 590700 -9.2540295 -9.2540295 -0.12772489 -0.040724293 -0.14383313 -0.19861724 -9.2540295 0 590800 -9.2540296 -9.2540296 0.037406201 0.066050635 0.041899513 0.0042684549 -9.2540296 0 590900 -9.2540296 -9.2540296 -0.0036094347 -0.0080139582 0.0010534066 -0.0038677524 -9.2540296 0 590999 -9.2540296 -9.2540296 0.00015348105 -0.00043374677 -0.00014137906 0.001035569 -9.2540296 0 Loop time of 1.25507 on 1 procs for 458 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25343046402 -9.25402958682 -9.25402958682 Force two-norm initial, final = 0.0986337 3.10402e-06 Force max component initial, final = 0.0963353 2.74754e-06 Final line search alpha, max atom move = 1 2.74754e-06 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 92.59 Neigh | 0.02307 | 0.02307 | 0.02307 | 0.0 | 1.84 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 1.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.06 Other | | 0.05444 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 590999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590999 -9.2490722 -9.2490722 10.06602 -1.972337 0.56886757 31.601529 -9.2490722 0 591000 -9.2490959 -9.2490959 -6.1493118 -7.8014877 -6.9319554 -3.7144921 -9.2490959 0 591100 -9.249525 -9.249525 -2.1124298 -2.1338893 -1.4673422 -2.7360579 -9.249525 0 591200 -9.2495277 -9.2495277 -0.013521744 0.12432724 -0.076787853 -0.08810462 -9.2495277 0 591300 -9.2495278 -9.2495278 0.020712706 -0.0039738724 0.029034671 0.03707732 -9.2495278 0 591400 -9.2495278 -9.2495278 -7.4070978e-06 1.779822e-05 1.8799253e-05 -5.8818766e-05 -9.2495278 0 591420 -9.2495278 -9.2495278 -1.1458348e-05 -2.7145133e-05 1.5308247e-05 -2.2538158e-05 -9.2495278 0 Loop time of 0.969816 on 1 procs for 421 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 = -9.24907217911 -9.24952782324 -9.24952782324 Force two-norm initial, final = 0.0858329 1.69566e-07 Force max component initial, final = 0.0838871 7.20931e-08 Final line search alpha, max atom move = 1 7.20931e-08 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9133 | 0.9133 | 0.9133 | 0.0 | 94.17 Neigh | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 0.41 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.30 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.03929 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591420 -9.2454769 -9.2454769 7.7195305 -2.4790645 0.11749525 25.520161 -9.2454769 0 591500 -9.2457825 -9.2457825 0.39846856 1.5343144 -0.43417891 0.095270196 -9.2457825 0 591600 -9.245787 -9.245787 0.0048852394 -0.017304378 -0.0054825802 0.037442676 -9.245787 0 591700 -9.245787 -9.245787 -0.0026369342 -0.004288997 -0.0048942375 0.0012724319 -9.245787 0 591775 -9.245787 -9.245787 -8.2881348e-07 -1.3236233e-06 -1.1291159e-07 -1.0499056e-06 -9.245787 0 Loop time of 1.28684 on 1 procs for 355 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24547693215 -9.2457869858 -9.2457869858 Force two-norm initial, final = 0.0695637 2.92262e-07 Force max component initial, final = 0.0677736 8.56048e-08 Final line search alpha, max atom move = 0.5 4.28024e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.221 | 1.221 | 1.221 | 0.0 | 94.88 Neigh | 0.0061414 | 0.0061414 | 0.0061414 | 0.0 | 0.48 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 1.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.03464 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591775 -9.2425967 -9.2425967 6.67116 -1.7320926 0.41208625 21.333486 -9.2425967 0 591800 -9.2427858 -9.2427858 -0.93760284 -0.37705079 -0.42708652 -2.0086712 -9.2427858 0 591900 -9.2428074 -9.2428074 -0.043650712 0.030748848 -0.070876574 -0.090824409 -9.2428074 0 592000 -9.2428082 -9.2428082 -0.10907051 -0.059074975 -0.23219295 -0.035943608 -9.2428082 0 592100 -9.2428083 -9.2428083 -0.016553364 -0.00025102155 -0.046271845 -0.0031372237 -9.2428083 0 592200 -9.2428085 -9.2428085 -0.020871942 -0.0062456025 -0.022392081 -0.033978142 -9.2428085 0 592300 -9.2428085 -9.2428085 -0.0047046909 0.022348752 -0.017324899 -0.019137926 -9.2428085 0 592400 -9.2428085 -9.2428085 -0.0069760658 -0.0072534478 -0.025300181 0.011625432 -9.2428085 0 592500 -9.2428085 -9.2428085 -0.0035044257 -0.0065189539 -8.8073406e-05 -0.00390625 -9.2428085 0 592600 -9.2428085 -9.2428085 -0.00092577336 -0.0009006309 -0.002364588 0.00048789884 -9.2428085 0 592700 -9.2428085 -9.2428085 0.00020894263 0.00014643526 0.00017941796 0.00030097466 -9.2428085 0 592800 -9.2428085 -9.2428085 2.6442e-05 0.00011175541 -4.7440884e-05 1.5011471e-05 -9.2428085 0 592900 -9.2428085 -9.2428085 1.2260303e-05 2.3984133e-06 1.1218848e-05 2.3163649e-05 -9.2428085 0 593000 -9.2428085 -9.2428085 -5.5953808e-06 -4.0276408e-06 -4.5160673e-06 -8.2424342e-06 -9.2428085 0 593100 -9.2428085 -9.2428085 8.0233393e-08 1.3882725e-07 1.0926493e-07 -7.3919968e-09 -9.2428085 0 593200 -9.2428085 -9.2428085 5.466011e-09 -1.8202276e-09 9.9288444e-09 8.2894164e-09 -9.2428085 0 593221 -9.2428085 -9.2428085 -7.0311336e-10 6.7904849e-09 -7.3417533e-10 -8.1656497e-09 -9.2428085 0 Loop time of 4.7984 on 1 procs for 1446 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2425966874 -9.24280853278 -9.24280853278 Force two-norm initial, final = 0.0580216 2.99564e-11 Force max component initial, final = 0.0566751 2.16931e-11 Final line search alpha, max atom move = 1 2.16931e-11 Iterations, force evaluations = 1446 2887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5733 | 4.5733 | 4.5733 | 0.0 | 95.31 Neigh | 0.0052216 | 0.0052216 | 0.0052216 | 0.0 | 0.11 Comm | 0.055057 | 0.055057 | 0.055057 | 0.0 | 1.15 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.04 Other | | 0.1626 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593221 -9.2404135 -9.2404135 5.060876 -1.4147827 0.31677846 16.280632 -9.2404135 0 593300 -9.2405379 -9.2405379 -0.089057665 0.41884494 -0.33563633 -0.35038161 -9.2405379 0 593400 -9.2405386 -9.2405386 0.0026731196 0.051935532 -0.0025848103 -0.041331363 -9.2405386 0 593500 -9.2405386 -9.2405386 -0.017235557 0.0019725209 -0.037964688 -0.015714503 -9.2405386 0 593600 -9.2405386 -9.2405386 0.005042297 0.01565731 0.00071938187 -0.0012498004 -9.2405386 0 593700 -9.2405386 -9.2405386 -0.00057058806 0.012067855 -0.0074485032 -0.0063311161 -9.2405386 0 593800 -9.2405386 -9.2405386 -0.00010676466 0.00032113969 -0.00034223136 -0.00029920231 -9.2405386 0 593900 -9.2405386 -9.2405386 -0.00074377781 0.00032559829 -0.0013906966 -0.0011662351 -9.2405386 0 593909 -9.2405386 -9.2405386 0.00047866164 0.00069121902 0.0009592956 -0.00021452971 -9.2405386 0 Loop time of 2.24429 on 1 procs for 688 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 = -9.24041352668 -9.24053863664 -9.24053863664 Force two-norm initial, final = 0.0443002 3.24911e-06 Force max component initial, final = 0.0432649 2.54983e-06 Final line search alpha, max atom move = 1 2.54983e-06 Iterations, force evaluations = 688 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1265 | 2.1265 | 2.1265 | 0.0 | 94.75 Neigh | 0.006479 | 0.006479 | 0.006479 | 0.0 | 0.29 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 0.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.09035 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593909 -9.2388857 -9.2388857 3.5240883 -1.0289073 0.21797423 11.383198 -9.2388857 0 594000 -9.2389478 -9.2389478 0.017657522 0.019664314 0.01679501 0.016513242 -9.2389478 0 594100 -9.2389478 -9.2389478 -0.021438182 -0.012382154 0.0053493651 -0.057281757 -9.2389478 0 594200 -9.2389478 -9.2389478 0.00015935347 2.4167695e-05 0.00013656768 0.00031732503 -9.2389478 0 594222 -9.2389478 -9.2389478 1.8831923e-05 3.4451219e-05 2.1700907e-05 3.4364329e-07 -9.2389478 0 Loop time of 0.647284 on 1 procs for 313 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23888569879 -9.23894780992 -9.23894780992 Force two-norm initial, final = 0.0309837 1.53143e-07 Force max component initial, final = 0.0302575 9.15912e-08 Final line search alpha, max atom move = 0.5 4.57956e-08 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60982 | 0.60982 | 0.60982 | 0.0 | 94.21 Neigh | 0.0036206 | 0.0036206 | 0.0036206 | 0.0 | 0.56 Comm | 0.0083077 | 0.0083077 | 0.0083077 | 0.0 | 1.28 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.05 Other | | 0.02515 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 594222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594222 -9.2379911 -9.2379911 2.0537059 -0.60770581 0.1171324 6.6516912 -9.2379911 0 594300 -9.2380119 -9.2380119 0.16141543 0.38902602 -0.1017973 0.19701758 -9.2380119 0 594400 -9.2380126 -9.2380126 0.001853668 0.11939707 -0.055346867 -0.058489196 -9.2380126 0 594500 -9.2380127 -9.2380127 0.0046139275 0.018600247 -0.0064758827 0.0017174178 -9.2380127 0 594600 -9.2380127 -9.2380127 0.00014449188 0.00082190897 0.0009208438 -0.0013092771 -9.2380127 0 594700 -9.2380127 -9.2380127 0.00019987244 0.00012226222 -0.00016942017 0.00064677529 -9.2380127 0 594788 -9.2380127 -9.2380127 0.00011610358 0.00023751976 9.2667134e-05 1.8123834e-05 -9.2380127 0 Loop time of 1.89042 on 1 procs for 566 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 = -9.2379911301 -9.23801269633 -9.23801269633 Force two-norm initial, final = 0.0181065 7.45504e-07 Force max component initial, final = 0.0176838 6.31525e-07 Final line search alpha, max atom move = 1 6.31525e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7894 | 1.7894 | 1.7894 | 0.0 | 94.66 Neigh | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.12 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 1.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.06539 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 594788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594788 -9.2377165 -9.2377165 0.64001599 -0.17308487 0.019063895 2.0740689 -9.2377165 0 594800 -9.2377182 -9.2377182 0.016188553 0.048822592 0.0025529372 -0.0028098688 -9.2377182 0 594900 -9.2377186 -9.2377186 -0.030982878 -0.0067537721 -0.0059720596 -0.080222801 -9.2377186 0 595000 -9.2377186 -9.2377186 0.0078057381 0.01261517 0.012721448 -0.0019194035 -9.2377186 0 595100 -9.2377186 -9.2377186 -9.8191841e-05 -0.0017808951 -0.0023218619 0.0038081815 -9.2377186 0 595200 -9.2377186 -9.2377186 3.017837e-05 -4.6867483e-05 5.3431904e-05 8.3970688e-05 -9.2377186 0 595300 -9.2377186 -9.2377186 -4.8374766e-05 -0.00032415094 0.00032928587 -0.00015025923 -9.2377186 0 595400 -9.2377186 -9.2377186 -3.5994478e-06 -3.2614398e-06 -1.0884298e-05 3.347395e-06 -9.2377186 0 595444 -9.2377186 -9.2377186 -3.0609329e-06 -2.5575552e-06 -3.6300232e-06 -2.9952205e-06 -9.2377186 0 Loop time of 1.4262 on 1 procs for 656 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23771648484 -9.23771862067 -9.23771862067 Force two-norm initial, final = 0.00564173 1.43012e-08 Force max component initial, final = 0.00551456 9.65184e-09 Final line search alpha, max atom move = 1 9.65184e-09 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3492 | 1.3492 | 1.3492 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018731 | 0.018731 | 0.018731 | 0.0 | 1.31 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.05722 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595444 -9.2380579 -9.2380579 -0.73098787 0.25402915 -0.076688748 -2.370304 -9.2380579 0 595500 -9.2380607 -9.2380607 -0.023531288 -0.044693437 -0.016418089 -0.0094823388 -9.2380607 0 595600 -9.2380607 -9.2380607 -0.004486605 -0.0044725891 0.0042313714 -0.013218597 -9.2380607 0 595700 -9.2380607 -9.2380607 0.0011612172 0.00071084596 0.0013277919 0.0014450136 -9.2380607 0 595762 -9.2380607 -9.2380607 -0.00022945466 -8.3860942e-05 -7.6075156e-06 -0.00059689553 -9.2380607 0 Loop time of 1.15556 on 1 procs for 318 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23805790121 -9.2380607344 -9.2380607344 Force two-norm initial, final = 0.00646386 2.03145e-06 Force max component initial, final = 0.0063024 1.58708e-06 Final line search alpha, max atom move = 1 1.58708e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 95.00 Neigh | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 2.52 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.03 Other | | 0.02735 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595762 -9.2390212 -9.2390212 -2.0725072 0.65700746 -0.16951328 -6.7050156 -9.2390212 0 595800 -9.239043 -9.239043 0.32002978 0.35442961 0.31932092 0.2863388 -9.239043 0 595900 -9.2390443 -9.2390443 -0.026861396 0.0069424778 0.11489441 -0.20242108 -9.2390443 0 596000 -9.2390443 -9.2390443 -0.062399461 -0.088654463 -0.059244391 -0.039299528 -9.2390443 0 596100 -9.2390443 -9.2390443 0.0051422546 -0.0013680199 -0.0045688731 0.021363657 -9.2390443 0 596200 -9.2390443 -9.2390443 0.0017289004 0.0048630334 -0.00052213854 0.00084580618 -9.2390443 0 596300 -9.2390443 -9.2390443 -3.8364892e-05 -0.00022275091 0.00082090824 -0.00071325201 -9.2390443 0 596365 -9.2390443 -9.2390443 0.0001591689 5.8870912e-05 0.00024955385 0.00016908194 -9.2390443 0 Loop time of 1.38899 on 1 procs for 603 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2390212035 -9.23904432241 -9.23904432241 Force two-norm initial, final = 0.0182652 8.95728e-07 Force max component initial, final = 0.0178273 6.6345e-07 Final line search alpha, max atom move = 1 6.6345e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 94.75 Neigh | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.11 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 1.28 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.05255 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596365 -9.2406215 -9.2406215 -3.3957529 1.019242 -0.25858027 -10.94792 -9.2406215 0 596400 -9.2406798 -9.2406798 -0.86503528 -1.5633831 -1.4857671 0.45404431 -9.2406798 0 596500 -9.2406844 -9.2406844 0.019245938 0.029576579 0.020853935 0.0073072984 -9.2406844 0 596600 -9.2406844 -9.2406844 -0.0071331558 -0.010919365 -0.010503892 2.3789609e-05 -9.2406844 0 596700 -9.2406844 -9.2406844 0.0083785348 0.010044181 0.011790217 0.0033012068 -9.2406844 0 596800 -9.2406844 -9.2406844 -6.1172415e-05 -0.00041325402 -5.6342121e-06 0.00023537098 -9.2406844 0 596823 -9.2406844 -9.2406844 -1.8329706e-05 -1.0679211e-05 -4.2850991e-05 -1.4589157e-06 -9.2406844 0 Loop time of 1.09231 on 1 procs for 458 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24062154661 -9.24068443235 -9.24068443235 Force two-norm initial, final = 0.029809 1.52662e-07 Force max component initial, final = 0.0291052 1.13902e-07 Final line search alpha, max atom move = 0.5 5.69509e-08 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 95.12 Neigh | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.14 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 1.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.05 Other | | 0.03874 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596823 -9.2428823 -9.2428823 -4.710917 1.3224539 -0.34301813 -15.112187 -9.2428823 0 596900 -9.2430006 -9.2430006 1.8524619 2.0823314 0.98739084 2.4876636 -9.2430006 0 597000 -9.2430046 -9.2430046 -0.032323851 -0.048269863 -0.04191589 -0.0067858006 -9.2430046 0 597100 -9.2430046 -9.2430046 -0.004035964 0.00033294292 -0.0020904374 -0.010350398 -9.2430046 0 597200 -9.2430046 -9.2430046 -0.0067114662 -0.0073347148 -0.013000382 0.00020069864 -9.2430046 0 597300 -9.2430046 -9.2430046 -0.00011159957 0.00021962405 0.00013268515 -0.00068710792 -9.2430046 0 597339 -9.2430046 -9.2430046 0.00010186904 0.00018064707 0.00015654464 -3.1584599e-05 -9.2430046 0 Loop time of 1.39569 on 1 procs for 516 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24288232611 -9.2430046387 -9.2430046387 Force two-norm initial, final = 0.0411264 7.09985e-07 Force max component initial, final = 0.0401689 4.8004e-07 Final line search alpha, max atom move = 1 4.8004e-07 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3274 | 1.3274 | 1.3274 | 0.0 | 95.11 Neigh | 0.0052748 | 0.0052748 | 0.0052748 | 0.0 | 0.38 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 1.20 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.04538 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 597339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597339 -9.2458328 -9.2458328 -6.0210304 1.5463585 -0.41813605 -19.191314 -9.2458328 0 597400 -9.2460321 -9.2460321 0.86046447 0.26320636 2.0038537 0.31433332 -9.2460321 0 597500 -9.2460343 -9.2460343 0.10023958 0.14866473 0.03517032 0.11688369 -9.2460343 0 597600 -9.2460343 -9.2460343 0.016763985 0.02533449 -0.00074935626 0.02570682 -9.2460343 0 597700 -9.2460343 -9.2460343 -0.002087559 -0.0011135809 -0.0022415988 -0.0029074973 -9.2460343 0 597800 -9.2460343 -9.2460343 -0.0062005933 -0.0078475101 0.0024801057 -0.013234376 -9.2460343 0 597847 -9.2460343 -9.2460343 7.0403163e-06 -3.6460614e-05 1.8025895e-05 3.9555668e-05 -9.2460343 0 Loop time of 1.17965 on 1 procs for 508 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24583284721 -9.24603434067 -9.24603434067 Force two-norm initial, final = 0.0521968 3.94095e-07 Force max component initial, final = 0.0509988 1.05115e-07 Final line search alpha, max atom move = 1 1.05115e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 93.19 Neigh | 0.0045989 | 0.0045989 | 0.0045989 | 0.0 | 0.39 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 1.29 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.05972 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 10 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597847 -9.2495371 -9.2495371 -6.7238324 2.4545954 -0.36258792 -22.263505 -9.2495371 0 597900 -9.2498129 -9.2498129 -1.1505468 -1.0873687 -0.5296734 -1.8345982 -9.2498129 0 598000 -9.2498209 -9.2498209 -0.024967163 0.055676155 -0.23383705 0.1032594 -9.2498209 0 598100 -9.2498232 -9.2498232 0.016329043 0.077107405 -0.0030196686 -0.025100606 -9.2498232 0 598200 -9.249825 -9.249825 0.00079029905 -0.011820269 0.019939764 -0.0057485977 -9.249825 0 598300 -9.249825 -9.249825 0.00085454465 -0.0030295928 0.00072398466 0.0048692421 -9.249825 0 598400 -9.249825 -9.249825 3.5481174e-05 -0.00021838803 0.00021488328 0.00010994827 -9.249825 0 598432 -9.249825 -9.249825 0.00025810074 0.00012183602 0.00019039276 0.00046207345 -9.249825 0 Loop time of 1.49663 on 1 procs for 585 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24953709148 -9.24982497545 -9.24982497545 Force two-norm initial, final = 0.0607803 1.37236e-06 Force max component initial, final = 0.0591443 1.22754e-06 Final line search alpha, max atom move = 1 1.22754e-06 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 94.23 Neigh | 0.0058904 | 0.0058904 | 0.0058904 | 0.0 | 0.39 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 1.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.06313 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 598432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598432 -9.2539702 -9.2539702 -8.6009701 1.6137811 -0.51552336 -26.901168 -9.2539702 0 598500 -9.2543673 -9.2543673 1.1728984 1.4708668 1.0395536 1.0082749 -9.2543673 0 598600 -9.25438 -9.25438 -0.56693519 -0.56908496 -0.27855541 -0.85316521 -9.25438 0 598700 -9.2543824 -9.2543824 0.031600103 0.021763216 0.229324 -0.15628691 -9.2543824 0 598800 -9.2543842 -9.2543842 -0.029144843 -0.046584133 -0.021373694 -0.019476703 -9.2543842 0 598900 -9.2543845 -9.2543845 0.050669739 0.036724438 0.077773178 0.037511602 -9.2543845 0 599000 -9.2543845 -9.2543845 -0.001769998 0.026887631 0.0056263059 -0.037823931 -9.2543845 0 599100 -9.2543845 -9.2543845 -0.00011901172 -0.00012228211 -0.000123277 -0.00011147604 -9.2543845 0 599138 -9.2543845 -9.2543845 -1.6026428e-08 -1.366444e-07 2.6194805e-07 -1.7338294e-07 -9.2543845 0 Loop time of 1.60123 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25397024324 -9.2543844817 -9.2543844817 Force two-norm initial, final = 0.0730574 1.23195e-07 Force max component initial, final = 0.071439 2.8504e-08 Final line search alpha, max atom move = 0.5 1.4252e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 94.22 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.68 Comm | 0.020496 | 0.020496 | 0.020496 | 0.0 | 1.28 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.06019 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 599138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599138 -9.2591638 -9.2591638 -9.4880455 2.0177661 -0.30650115 -30.175401 -9.2591638 0 599200 -9.2596765 -9.2596765 -0.8381239 -2.7079235 -0.33670357 0.53025538 -9.2596765 0 599300 -9.2597012 -9.2597012 0.16717157 0.4033878 0.42239049 -0.32426358 -9.2597012 0 599400 -9.2597037 -9.2597037 -0.17231249 0.11626855 -0.37893953 -0.25426648 -9.2597037 0 599500 -9.2597045 -9.2597045 0.0082418012 0.094082639 -0.026882977 -0.042474258 -9.2597045 0 599600 -9.2597046 -9.2597046 0.00083206067 0.0013415299 0.00036251351 0.0007921386 -9.2597046 0 599700 -9.2597046 -9.2597046 0.00012566027 0.00025499846 2.7577135e-05 9.4405199e-05 -9.2597046 0 599800 -9.2597046 -9.2597046 1.2947325e-05 2.0107821e-05 7.0904958e-06 1.1643659e-05 -9.2597046 0 599847 -9.2597046 -9.2597046 -2.9508553e-08 9.2720503e-08 -9.3049683e-07 7.4925067e-07 -9.2597046 0 Loop time of 1.67754 on 1 procs for 709 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25916375728 -9.2597046111 -9.2597046111 Force two-norm initial, final = 0.0819761 7.54751e-08 Force max component initial, final = 0.0800987 1.85593e-08 Final line search alpha, max atom move = 0.5 9.27967e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 93.54 Neigh | 0.011829 | 0.011829 | 0.011829 | 0.0 | 0.71 Comm | 0.033994 | 0.033994 | 0.033994 | 0.0 | 2.03 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.06151 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 599847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599847 -9.2651576 -9.2651576 -10.299409 1.82971 -0.37144813 -32.356489 -9.2651576 0 599900 -9.2657848 -9.2657848 0.24909786 0.21003872 0.20683907 0.33041579 -9.2657848 0 600000 -9.2658031 -9.2658031 -0.0060855824 -0.088065045 -0.041878308 0.11168661 -9.2658031 0 600100 -9.2658032 -9.2658032 -0.0024593457 -0.013820208 0.015006552 -0.008564381 -9.2658032 0 600200 -9.2658032 -9.2658032 -0.00063688106 -0.0060121668 -0.0034099087 0.0075114323 -9.2658032 0 600300 -9.2658032 -9.2658032 -0.00015030321 -0.00020894732 -9.6923684e-05 -0.00014503862 -9.2658032 0 600400 -9.2658032 -9.2658032 3.0401872e-06 1.1852081e-06 1.338365e-05 -5.4482961e-06 -9.2658032 0 600487 -9.2658032 -9.2658032 1.9123995e-07 2.6518179e-07 1.3007746e-07 1.784606e-07 -9.2658032 0 Loop time of 2.07091 on 1 procs for 640 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 = -9.2651576333 -9.2658031969 -9.2658031969 Force two-norm initial, final = 0.087921 9.68326e-10 Force max component initial, final = 0.0858448 7.03115e-10 Final line search alpha, max atom move = 1 7.03115e-10 Iterations, force evaluations = 640 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9687 | 1.9687 | 1.9687 | 0.0 | 95.06 Neigh | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.56 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.04 Other | | 0.07095 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 600487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600487 -9.2717327 -9.2717327 -12.287083 -0.73735223 -0.28926573 -35.834632 -9.2717327 0 600500 -9.2723793 -9.2723793 -0.0063956906 0.22512266 0.26055297 -0.5048627 -9.2723793 0 600600 -9.2724876 -9.2724876 -0.1315745 -0.36476455 -0.15519882 0.12523986 -9.2724876 0 600700 -9.2724953 -9.2724953 -0.098664914 -0.32785969 0.024782003 0.0070829465 -9.2724953 0 600800 -9.2724961 -9.2724961 0.15719769 0.28833501 0.073193849 0.11006421 -9.2724961 0 600900 -9.272497 -9.272497 0.057076379 0.073104726 0.043569529 0.054554881 -9.272497 0 601000 -9.272497 -9.272497 0.0154722 0.011319331 0.016020718 0.019076552 -9.272497 0 601100 -9.272497 -9.272497 0.005068471 0.0012599405 0.0073163823 0.0066290903 -9.272497 0 601200 -9.272497 -9.272497 0.0016009953 0.010631279 -0.0021523649 -0.003675928 -9.272497 0 601300 -9.272497 -9.272497 0.0012739447 0.0011493194 0.0017856173 0.00088689746 -9.272497 0 601400 -9.272497 -9.272497 0.00020844857 0.00028450343 0.00016664294 0.00017419934 -9.272497 0 601500 -9.272497 -9.272497 7.4684216e-06 -4.5896112e-06 1.7093093e-05 9.9017826e-06 -9.272497 0 601544 -9.272497 -9.272497 -7.9138711e-10 -9.0911285e-09 -2.6851064e-08 3.3568031e-08 -9.272497 0 Loop time of 3.51136 on 1 procs for 1057 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 = -9.27173266874 -9.27249701799 -9.27249701799 Force two-norm initial, final = 0.0970847 3.77121e-09 Force max component initial, final = 0.0950226 6.90651e-10 Final line search alpha, max atom move = 0.5 3.45325e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.333 | 3.333 | 3.333 | 0.0 | 94.92 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 0.45 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 0.95 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.04 Other | | 0.1276 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601544 -9.2786535 -9.2786535 -12.513514 -2.0001709 -0.32264405 -35.217727 -9.2786535 0 601600 -9.2793951 -9.2793951 -0.76233708 0.56586934 -0.9234132 -1.9294674 -9.2793951 0 601700 -9.2794167 -9.2794167 0.43015229 0.1383185 0.12983965 1.0222987 -9.2794167 0 601800 -9.2794188 -9.2794188 -0.12183521 -0.083782667 -0.004007085 -0.27771587 -9.2794188 0 601900 -9.2794196 -9.2794196 -0.01494508 0.11693182 -0.20730212 0.045535067 -9.2794196 0 602000 -9.2794199 -9.2794199 -0.00042802847 -0.0027446175 0.00090102329 0.00055950878 -9.2794199 0 602100 -9.2794199 -9.2794199 -0.0005298943 0.00049034056 -0.0018867313 -0.00019329212 -9.2794199 0 602142 -9.2794199 -9.2794199 -0.00010561207 -0.0004208813 -0.00033472999 0.00043877509 -9.2794199 0 Loop time of 1.53052 on 1 procs for 598 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 = -9.27865347613 -9.27941988935 -9.27941988935 Force two-norm initial, final = 0.0956249 1.86116e-06 Force max component initial, final = 0.0933326 1.16288e-06 Final line search alpha, max atom move = 1 1.16288e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 93.68 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 1.09 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 1.30 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.0593 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 34 Dangerous builds = 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 : 602142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602142 -9.2852548 -9.2852548 -10.819696 -1.5933984 1.1808141 -32.046503 -9.2852548 0 602200 -9.2858667 -9.2858667 -0.040508439 -0.85970188 1.4392753 -0.70109875 -9.2858667 0 602300 -9.2858856 -9.2858856 0.57549295 0.15326503 1.1074651 0.46574874 -9.2858856 0 602400 -9.2858907 -9.2858907 -0.1131156 0.2355445 0.0044326249 -0.57932392 -9.2858907 0 602500 -9.2858944 -9.2858944 0.061328813 -1.0729878 -0.034164714 1.291139 -9.2858944 0 602600 -9.2858961 -9.2858961 -0.0024228674 0.058059187 -0.0064017941 -0.058925996 -9.2858961 0 602700 -9.2858961 -9.2858961 0.0023585821 -0.0054975581 0.004302715 0.0082705895 -9.2858961 0 602800 -9.2858961 -9.2858961 -0.0003780307 0.00036590401 -0.0018903899 0.00039039378 -9.2858961 0 602848 -9.2858961 -9.2858961 -2.2377836e-07 2.4550431e-06 -5.4695741e-07 -2.5794208e-06 -9.2858961 0 Loop time of 2.12798 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28525480134 -9.28589612979 -9.28589612979 Force two-norm initial, final = 0.0870498 2.87559e-07 Force max component initial, final = 0.0848804 6.70249e-08 Final line search alpha, max atom move = 0.5 3.35125e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9722 | 1.9722 | 1.9722 | 0.0 | 92.68 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 0.63 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 1.13 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.05 Other | | 0.117 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 602848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602848 -9.2906924 -9.2906924 -8.743018 -3.1117102 2.3781224 -25.495466 -9.2906924 0 602900 -9.2910855 -9.2910855 0.80491779 -0.020756218 3.1319173 -0.69640769 -9.2910855 0 603000 -9.2910947 -9.2910947 0.27689565 0.00032138758 0.3444737 0.48589186 -9.2910947 0 603100 -9.2910951 -9.2910951 0.010965117 0.05553106 0.015873091 -0.038508799 -9.2910951 0 603200 -9.2910951 -9.2910951 0.0011662524 0.022507395 -0.0076334759 -0.011375162 -9.2910951 0 603300 -9.2910952 -9.2910952 -0.0014929382 0.0024159862 -0.0038038005 -0.0030910003 -9.2910952 0 603400 -9.2910952 -9.2910952 -0.00014556344 5.383476e-05 -0.00096908047 0.00047855539 -9.2910952 0 603419 -9.2910952 -9.2910952 1.1232247e-06 2.1623131e-05 -1.4499803e-05 -3.7536535e-06 -9.2910952 0 Loop time of 1.82624 on 1 procs for 571 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29069241398 -9.29109515677 -9.29109515677 Force two-norm initial, final = 0.0699158 1.29546e-07 Force max component initial, final = 0.0674963 5.72212e-08 Final line search alpha, max atom move = 1 5.72212e-08 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 93.37 Neigh | 0.023965 | 0.023965 | 0.023965 | 0.0 | 1.31 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 1.66 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.04 Other | | 0.0659 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 603419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603419 -9.2940216 -9.2940216 -5.5206673 -5.1990481 3.8097108 -15.172665 -9.2940216 0 603500 -9.2941623 -9.2941623 -0.45756478 -0.68014568 -0.033189982 -0.65935868 -9.2941623 0 603600 -9.2941683 -9.2941683 0.0080741602 0.33883198 0.0082962096 -0.32290571 -9.2941683 0 603700 -9.2941691 -9.2941691 0.027945646 0.076893594 0.029848256 -0.022904912 -9.2941691 0 603800 -9.2941692 -9.2941692 0.0091789064 0.012455126 0.012103023 0.0029785698 -9.2941692 0 603900 -9.2941692 -9.2941692 0.011779991 0.0044301757 0.017447665 0.013462134 -9.2941692 0 604000 -9.2941692 -9.2941692 0.0031560751 -0.0096091174 0.010460429 0.0086169137 -9.2941692 0 604100 -9.2941693 -9.2941693 -0.011230591 -0.011452722 -0.018460664 -0.0037783864 -9.2941693 0 604200 -9.2941693 -9.2941693 0.0020194352 0.0049473746 0.0010138832 9.7047726e-05 -9.2941693 0 604272 -9.2941693 -9.2941693 0.00032216235 0.00049524392 0.0004300554 4.1187724e-05 -9.2941693 0 Loop time of 2.05545 on 1 procs for 853 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 = -9.29402156688 -9.2941692521 -9.2941692521 Force two-norm initial, final = 0.0445503 2.75152e-06 Force max component initial, final = 0.0401534 1.31037e-06 Final line search alpha, max atom move = 1 1.31037e-06 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9312 | 1.9312 | 1.9312 | 0.0 | 93.96 Neigh | 0.0075667 | 0.0075667 | 0.0075667 | 0.0 | 0.37 Comm | 0.040034 | 0.040034 | 0.040034 | 0.0 | 1.95 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.05 Other | | 0.07546 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 604272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604272 -9.2946959 -9.2946959 -1.0546764 -6.183923 5.4331696 -2.4132757 -9.2946959 0 604300 -9.2947013 -9.2947013 0.55067572 0.39182326 0.64361547 0.61658842 -9.2947013 0 604400 -9.2947015 -9.2947015 -0.0005282303 -0.0022078447 -5.0995205e-05 0.00067414906 -9.2947015 0 604500 -9.2947015 -9.2947015 0.00014093214 0.00056407344 -1.5635907e-05 -0.00012564112 -9.2947015 0 604543 -9.2947015 -9.2947015 0.00011551305 0.00015269422 6.454849e-05 0.00012929644 -9.2947015 0 Loop time of 0.751548 on 1 procs for 271 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 = -9.29469594651 -9.29470152747 -9.29470152747 Force two-norm initial, final = 0.0227412 5.56832e-07 Force max component initial, final = 0.0163613 4.04041e-07 Final line search alpha, max atom move = 1 4.04041e-07 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71935 | 0.71935 | 0.71935 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077457 | 0.0077457 | 0.0077457 | 0.0 | 1.03 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.02399 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604543 -9.2928892 -9.2928892 3.2835876 -6.5300737 6.6182686 9.7625678 -9.2928892 0 604600 -9.2929407 -9.2929407 -0.50011914 -0.73534098 -0.47745621 -0.28756023 -9.2929407 0 604700 -9.2929449 -9.2929449 0.064813922 -0.0011096837 0.039292353 0.1562591 -9.2929449 0 604800 -9.2929452 -9.2929452 0.0068891555 0.0034370715 0.0043023642 0.012928031 -9.2929452 0 604900 -9.2929452 -9.2929452 -0.0013707334 0.019282155 0.024018354 -0.047412708 -9.2929452 0 605000 -9.2929452 -9.2929452 2.4910222e-05 0.00015079495 7.8568329e-05 -0.00015463261 -9.2929452 0 605100 -9.2929452 -9.2929452 -4.013419e-05 -4.8717918e-05 -5.7260998e-05 -1.4423654e-05 -9.2929452 0 605200 -9.2929452 -9.2929452 1.0693707e-07 9.4199152e-08 9.9533804e-08 1.2707824e-07 -9.2929452 0 605260 -9.2929452 -9.2929452 1.6548851e-10 1.9261755e-09 -1.8319337e-09 4.0222376e-10 -9.2929452 0 Loop time of 2.20626 on 1 procs for 717 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29288922671 -9.29294520962 -9.29294520962 Force two-norm initial, final = 0.0361473 2.25674e-11 Force max component initial, final = 0.0258286 5.09767e-12 Final line search alpha, max atom move = 0.5 2.54883e-12 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0891 | 2.0891 | 2.0891 | 0.0 | 94.69 Neigh | 0.002996 | 0.002996 | 0.002996 | 0.0 | 0.14 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.00 Output | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.05 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.04 Other | | 0.09026 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 605260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605260 -9.289469 -9.289469 6.724857 -5.5055547 7.0856702 18.594455 -9.289469 0 605300 -9.2896596 -9.2896596 -0.079409923 0.3118557 -0.31645357 -0.2336319 -9.2896596 0 605400 -9.2896704 -9.2896704 0.0020675123 -0.14908127 -0.049223026 0.20450683 -9.2896704 0 605500 -9.2896707 -9.2896707 0.0099081614 0.038402298 0.03395663 -0.042634444 -9.2896707 0 605600 -9.2896708 -9.2896708 -0.028955887 -0.027579031 -0.039830538 -0.019458092 -9.2896708 0 605700 -9.2896709 -9.2896709 0.0043002012 0.016449992 0.01764171 -0.021191099 -9.2896709 0 605800 -9.2896709 -9.2896709 0.0022023338 0.0051346652 -0.0052814952 0.0067538312 -9.2896709 0 605900 -9.2896709 -9.2896709 -6.7151228e-05 -5.3295648e-05 -3.672628e-05 -0.00011143176 -9.2896709 0 605967 -9.2896709 -9.2896709 6.828791e-10 7.2801229e-08 -2.0363965e-08 -5.0388627e-08 -9.2896709 0 Loop time of 1.92745 on 1 procs for 707 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 = -9.28946899391 -9.28967085788 -9.28967085788 Force two-norm initial, final = 0.0557505 1.07621e-08 Force max component initial, final = 0.0492008 2.20047e-09 Final line search alpha, max atom move = 0.5 1.10024e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 91.80 Neigh | 0.0065315 | 0.0065315 | 0.0065315 | 0.0 | 0.34 Comm | 0.049592 | 0.049592 | 0.049592 | 0.0 | 2.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.1008 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 605967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605967 -9.2854454 -9.2854454 7.9071934 -5.7682153 6.8024279 22.687368 -9.2854454 0 606000 -9.2856972 -9.2856972 -0.17105497 -0.013357679 -0.56898995 0.069182711 -9.2856972 0 606100 -9.2857131 -9.2857131 0.041673358 0.053870802 0.03385349 0.037295781 -9.2857131 0 606200 -9.2857134 -9.2857134 0.00068035316 -0.0023600318 -0.00029055616 0.0046916474 -9.2857134 0 606300 -9.2857134 -9.2857134 -0.00032871723 -0.00021539817 -0.00045284197 -0.00031791155 -9.2857134 0 606391 -9.2857134 -9.2857134 -3.9596112e-05 -4.184541e-05 -0.00013268163 5.5738703e-05 -9.2857134 0 Loop time of 1.10126 on 1 procs for 424 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 = -9.28544538107 -9.28571337227 -9.28571337227 Force two-norm initial, final = 0.0659093 3.97714e-07 Force max component initial, final = 0.0600468 3.51233e-07 Final line search alpha, max atom move = 1 3.51233e-07 Iterations, force evaluations = 424 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 94.33 Neigh | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.27 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 1.02 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.04 Other | | 0.04769 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 606391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606391 -9.2814033 -9.2814033 8.1367487 -4.9960152 6.0943374 23.311924 -9.2814033 0 606400 -9.2815925 -9.2815925 2.3116543 5.7326997 -0.80877832 2.0110414 -9.2815925 0 606500 -9.2816792 -9.2816792 -0.11209577 -0.016906088 -0.32075144 0.0013702302 -9.2816792 0 606600 -9.28168 -9.28168 0.02489143 0.20862528 -0.11726325 -0.016687741 -9.28168 0 606700 -9.2816803 -9.2816803 0.01163626 -0.025134012 0.015101038 0.044941754 -9.2816803 0 606800 -9.2816805 -9.2816805 0.020476821 0.11061283 0.023703511 -0.072885883 -9.2816805 0 606900 -9.2816805 -9.2816805 -0.010634962 -0.011514174 -0.0093267697 -0.011063942 -9.2816805 0 607000 -9.2816805 -9.2816805 0.00011377434 -0.00215797 2.5158294e-05 0.0024741347 -9.2816805 0 607100 -9.2816805 -9.2816805 0.00016417525 0.001692516 0.0018765727 -0.003076563 -9.2816805 0 607133 -9.2816805 -9.2816805 0.0003718283 0.0003813314 0.00032436346 0.00040979003 -9.2816805 0 Loop time of 2.42843 on 1 procs for 742 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 = -9.28140328999 -9.28168048822 -9.28168048822 Force two-norm initial, final = 0.0665746 2.08929e-06 Force max component initial, final = 0.0617175 1.08485e-06 Final line search alpha, max atom move = 1 1.08485e-06 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 93.67 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.76 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.87 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.1131 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 607133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607133 -9.2777535 -9.2777535 7.4707539 -4.1388183 5.1400838 21.410996 -9.2777535 0 607200 -9.2779821 -9.2779821 0.19699354 0.18318786 0.17905915 0.22873359 -9.2779821 0 607300 -9.2779853 -9.2779853 -0.014425235 -0.0081250935 -0.0068279246 -0.028322686 -9.2779853 0 607400 -9.2779853 -9.2779853 0.00090601157 -0.0031864181 -0.0017616758 0.0076661286 -9.2779853 0 607500 -9.2779853 -9.2779853 1.7908316e-05 -1.9103811e-05 5.7293288e-05 1.5535472e-05 -9.2779853 0 607600 -9.2779853 -9.2779853 8.6555325e-06 1.2055054e-05 1.6507443e-06 1.2260799e-05 -9.2779853 0 607700 -9.2779853 -9.2779853 7.0477505e-07 2.5014185e-06 2.230626e-07 -6.10156e-07 -9.2779853 0 607800 -9.2779853 -9.2779853 -1.5647611e-07 -1.807879e-07 -6.3863216e-08 -2.2477721e-07 -9.2779853 0 607896 -9.2779853 -9.2779853 6.4996192e-09 8.4755452e-09 4.1101767e-09 6.9131357e-09 -9.2779853 0 Loop time of 1.71163 on 1 procs for 763 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27775346056 -9.27798530414 -9.27798530414 Force two-norm initial, final = 0.0606307 3.16425e-11 Force max component initial, final = 0.0567019 2.24538e-11 Final line search alpha, max atom move = 1 2.24538e-11 Iterations, force evaluations = 763 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6158 | 1.6158 | 1.6158 | 0.0 | 94.40 Neigh | 0.0075722 | 0.0075722 | 0.0075722 | 0.0 | 0.44 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 1.24 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.06607 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607896 -9.2747163 -9.2747163 5.9568558 -3.811511 3.794164 17.887914 -9.2747163 0 607900 -9.2747391 -9.2747391 -9.0124802 -15.270634 -15.836052 4.0692459 -9.2747391 0 608000 -9.2748771 -9.2748771 -0.039483015 -0.13011775 -0.010297343 0.021966044 -9.2748771 0 608100 -9.2748777 -9.2748777 0.0093411024 -0.025423677 0.018313025 0.03513396 -9.2748777 0 608200 -9.2748778 -9.2748778 0.062463924 0.047899114 0.023428013 0.11606464 -9.2748778 0 608300 -9.2748781 -9.2748781 0.0022086259 0.014704918 -0.0027093298 -0.0053697102 -9.2748781 0 608400 -9.2748781 -9.2748781 -0.00039668369 -0.0014033929 0.003137348 -0.0029240061 -9.2748781 0 608500 -9.2748781 -9.2748781 -0.0021955708 0.00086844744 -0.0022744948 -0.0051806651 -9.2748781 0 608600 -9.2748781 -9.2748781 4.9814911e-06 0.00021931725 -0.00027640364 7.203086e-05 -9.2748781 0 608602 -9.2748781 -9.2748781 -3.7297175e-08 -1.4042865e-06 1.6402995e-06 -3.4790458e-07 -9.2748781 0 Loop time of 2.28872 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 = -9.27471626386 -9.27487809344 -9.27487809344 Force two-norm initial, final = 0.0505471 9.01691e-08 Force max component initial, final = 0.0473852 2.0737e-08 Final line search alpha, max atom move = 0.5 1.03685e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0885 | 2.0885 | 2.0885 | 0.0 | 91.25 Neigh | 0.0062146 | 0.0062146 | 0.0062146 | 0.0 | 0.27 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 1.54 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.1576 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608602 -9.2723799 -9.2723799 4.8068586 -2.4131894 3.0217004 13.812065 -9.2723799 0 608700 -9.272474 -9.272474 -0.084027867 0.22713376 -0.4358111 -0.043406267 -9.272474 0 608800 -9.2724765 -9.2724765 0.028678875 0.052317105 0.15009848 -0.11637896 -9.2724765 0 608900 -9.2724768 -9.2724768 0.044646377 0.039678661 0.071336039 0.022924432 -9.2724768 0 609000 -9.2724768 -9.2724768 0.027652027 0.03667777 0.017001188 0.029277125 -9.2724768 0 609100 -9.2724768 -9.2724768 -0.0016630221 0.015701215 -0.004283853 -0.016406428 -9.2724768 0 609200 -9.2724768 -9.2724768 -0.0018890177 -0.0025910305 -0.0016151475 -0.001460875 -9.2724768 0 609239 -9.2724768 -9.2724768 6.8354955e-05 4.4389997e-05 0.00023091266 -7.0237792e-05 -9.2724768 0 Loop time of 2.32281 on 1 procs for 637 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 = -9.27237991228 -9.272476791 -9.272476791 Force two-norm initial, final = 0.0388189 8.02202e-07 Force max component initial, final = 0.0365968 6.11936e-07 Final line search alpha, max atom move = 1 6.11936e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1126 | 2.1126 | 2.1126 | 0.0 | 90.95 Neigh | 0.0046697 | 0.0046697 | 0.0046697 | 0.0 | 0.20 Comm | 0.033788 | 0.033788 | 0.033788 | 0.0 | 1.45 Output | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.77 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.04 Other | | 0.1529 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 609239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609239 -9.2708075 -9.2708075 3.5257508 -1.1614685 2.3792179 9.3595031 -9.2708075 0 609300 -9.270849 -9.270849 -0.49277093 -0.56579963 -1.0223415 0.10982835 -9.270849 0 609400 -9.2708516 -9.2708516 0.17759242 0.32665954 0.05897999 0.14713771 -9.2708516 0 609500 -9.2708521 -9.2708521 -0.00033295594 0.13092277 -0.12912947 -0.0027921748 -9.2708521 0 609600 -9.2708523 -9.2708523 0.00065027509 0.0040055478 -0.00032935102 -0.0017253715 -9.2708523 0 609700 -9.2708524 -9.2708524 -0.013455293 -0.0031872397 -0.0014821905 -0.035696448 -9.2708524 0 609800 -9.2708524 -9.2708524 -0.0046531307 -0.0031200627 -0.0031648696 -0.0076744599 -9.2708524 0 609900 -9.2708524 -9.2708524 -0.0023606803 -0.0014886527 -0.0021130598 -0.0034803285 -9.2708524 0 610000 -9.2708524 -9.2708524 2.9461513e-06 -5.229917e-05 -3.0396873e-05 9.1534496e-05 -9.2708524 0 610027 -9.2708524 -9.2708524 2.3307477e-05 7.007087e-05 -3.6050601e-05 3.5902163e-05 -9.2708524 0 Loop time of 2.82878 on 1 procs for 788 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27080753385 -9.27085235853 -9.27085235853 Force two-norm initial, final = 0.0263204 3.42243e-07 Force max component initial, final = 0.024804 1.85727e-07 Final line search alpha, max atom move = 1 1.85727e-07 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9823 | 1.9823 | 1.9823 | 0.0 | 70.08 Neigh | 0.0040407 | 0.0040407 | 0.0040407 | 0.0 | 0.14 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 6.05 Output | 0.015721 | 0.015721 | 0.015721 | 0.0 | 0.56 Modify | 0.065392 | 0.065392 | 0.065392 | 0.0 | 2.31 Other | | 0.5901 | | | 20.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 610027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610027 -9.2700301 -9.2700301 1.2634709 -0.69405735 0.085960849 4.3985093 -9.2700301 0 610100 -9.2700398 -9.2700398 -0.14131843 -0.12632598 -0.12200395 -0.17562535 -9.2700398 0 610200 -9.2700401 -9.2700401 0.016541824 0.013733239 -0.00024870751 0.03614094 -9.2700401 0 610300 -9.2700401 -9.2700401 0.0088153438 0.010341628 0.013844939 0.002259464 -9.2700401 0 610400 -9.2700402 -9.2700402 -0.018885761 -0.028713861 -0.016186683 -0.01175674 -9.2700402 0 610500 -9.2700402 -9.2700402 -0.0025384183 -0.005071266 -0.0023390922 -0.00020489677 -9.2700402 0 610600 -9.2700402 -9.2700402 -5.9272801e-05 -8.0111831e-05 -0.00024871087 0.0001510043 -9.2700402 0 610609 -9.2700402 -9.2700402 1.020884e-05 1.748648e-05 4.6603294e-05 -3.3463253e-05 -9.2700402 0 Loop time of 1.72297 on 1 procs for 582 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27003014236 -9.27004016112 -9.27004016112 Force two-norm initial, final = 0.0120637 1.68393e-07 Force max component initial, final = 0.0116583 1.23531e-07 Final line search alpha, max atom move = 1 1.23531e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 93.88 Neigh | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.18 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 1.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.04 Other | | 0.08413 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610609 -9.2700574 -9.2700574 -0.053124451 0.051773838 -0.025769995 -0.1853772 -9.2700574 0 610700 -9.2700574 -9.2700574 -8.2517584e-05 -0.00034442221 -6.3239775e-05 0.00016010923 -9.2700574 0 610800 -9.2700574 -9.2700574 2.2760582e-06 2.6932074e-05 -2.8551211e-05 8.4473116e-06 -9.2700574 0 610900 -9.2700574 -9.2700574 7.4903772e-07 2.8121992e-07 1.2526911e-06 7.1320208e-07 -9.2700574 0 610964 -9.2700574 -9.2700574 2.3809702e-10 -2.261787e-09 -1.2637453e-10 3.1024526e-09 -9.2700574 0 Loop time of 0.870507 on 1 procs for 355 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27005742077 -9.27005743953 -9.27005743953 Force two-norm initial, final = 0.000525847 1.00318e-10 Force max component initial, final = 0.000491372 2.07906e-11 Final line search alpha, max atom move = 0.5 1.03953e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79931 | 0.79931 | 0.79931 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092926 | 0.0092926 | 0.0092926 | 0.0 | 1.07 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.06148 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610964 -9.2708508 -9.2708508 -1.2983965 0.95404325 -0.25858699 -4.5906457 -9.2708508 0 611000 -9.2708613 -9.2708613 -0.052248753 -0.08450272 -0.053404178 -0.018839361 -9.2708613 0 611100 -9.2708621 -9.2708621 -0.036781691 -0.0037627788 -0.051256814 -0.055325481 -9.2708621 0 611200 -9.2708622 -9.2708622 -0.013082652 -0.010938256 -0.024309642 -0.0040000582 -9.2708622 0 611300 -9.2708623 -9.2708623 -0.0093398598 -0.015346658 -0.0096460982 -0.0030268234 -9.2708623 0 611400 -9.2708623 -9.2708623 0.0021154308 0.0014821434 0.0030758139 0.001788335 -9.2708623 0 611500 -9.2708623 -9.2708623 -0.00048900747 -0.00029993561 -0.00062554383 -0.00054154296 -9.2708623 0 611576 -9.2708623 -9.2708623 -0.00017950446 -0.00022206387 -0.00036128252 4.4833009e-05 -9.2708623 0 Loop time of 1.88237 on 1 procs for 612 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 = -9.27085082386 -9.27086227736 -9.27086227736 Force two-norm initial, final = 0.0127201 1.1883e-06 Force max component initial, final = 0.0121682 9.57572e-07 Final line search alpha, max atom move = 1 9.57572e-07 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 95.54 Neigh | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.10 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 1.12 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.06014 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611576 -9.2724 -9.2724 -3.4099766 1.1749755 -2.2650994 -9.1398059 -9.2724 0 611600 -9.272441 -9.272441 0.031657571 0.52591454 0.55280045 -0.98374228 -9.272441 0 611700 -9.2724452 -9.2724452 0.13317641 -0.0050023111 0.062108747 0.3424228 -9.2724452 0 611800 -9.2724458 -9.2724458 0.066056282 0.02651189 0.16824156 0.0034153904 -9.2724458 0 611900 -9.2724461 -9.2724461 -0.0022981021 -0.023318372 -0.056197114 0.072621179 -9.2724461 0 612000 -9.2724463 -9.2724463 -0.044229511 -0.041236264 -0.059127475 -0.032324795 -9.2724463 0 612100 -9.2724463 -9.2724463 0.002560692 0.0018901986 0.0053385411 0.00045333623 -9.2724463 0 612200 -9.2724463 -9.2724463 -0.0028028938 -0.00065218754 -0.0083307966 0.00057430269 -9.2724463 0 612300 -9.2724463 -9.2724463 -0.00026656527 -0.00034279811 -0.00019860025 -0.00025829746 -9.2724463 0 612400 -9.2724463 -9.2724463 -0.0005587088 -0.00018653436 -0.00097666669 -0.00051292535 -9.2724463 0 612500 -9.2724463 -9.2724463 -0.00027861964 0.00017293764 -0.00072487712 -0.00028391943 -9.2724463 0 612512 -9.2724463 -9.2724463 -0.00018448635 -0.00047993789 0.00010681074 -0.00018033191 -9.2724463 0 Loop time of 2.1401 on 1 procs for 936 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 = -9.27240002075 -9.27244625605 -9.27244625605 Force two-norm initial, final = 0.0256887 1.52101e-06 Force max component initial, final = 0.024225 1.27187e-06 Final line search alpha, max atom move = 1 1.27187e-06 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0153 | 2.0153 | 2.0153 | 0.0 | 94.17 Neigh | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.11 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 1.17 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.09631 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612512 -9.2747026 -9.2747026 -4.4958262 2.3146099 -2.7730444 -13.029044 -9.2747026 0 612600 -9.2747974 -9.2747974 -0.017541914 0.089973559 -0.087042765 -0.055556537 -9.2747974 0 612700 -9.2747981 -9.2747981 -0.040470237 -0.15348006 0.034475049 -0.0024056992 -9.2747981 0 612800 -9.2747983 -9.2747983 -0.064319064 -0.021837996 -0.12544777 -0.045671429 -9.2747983 0 612900 -9.2747985 -9.2747985 -0.0028520154 0.00059297835 -0.0059916151 -0.0031574095 -9.2747985 0 612993 -9.2747985 -9.2747985 -0.00098461613 0.00012773793 -0.0015654693 -0.001516117 -9.2747985 0 Loop time of 1.15886 on 1 procs for 481 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 = -9.27470264894 -9.27479851872 -9.27479851872 Force two-norm initial, final = 0.0366028 5.95125e-06 Force max component initial, final = 0.0345285 4.14797e-06 Final line search alpha, max atom move = 1 4.14797e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 95.04 Neigh | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 0.36 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 1.13 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Other | | 0.03976 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612993 -9.2777088 -9.2777088 -4.7936202 4.3284506 -3.1527149 -15.556596 -9.2777088 0 613000 -9.2778106 -9.2778106 -0.60393975 -0.61085393 -0.87786198 -0.32310334 -9.2778106 0 613100 -9.2778546 -9.2778546 -0.040879018 -0.13845778 -0.093694201 0.10951493 -9.2778546 0 613200 -9.2778554 -9.2778554 -0.061413239 -0.28585989 -0.011797135 0.11341731 -9.2778554 0 613300 -9.2778558 -9.2778558 0.02136624 0.10847073 0.079535181 -0.12390719 -9.2778558 0 613400 -9.2778562 -9.2778562 0.041517063 0.053814857 0.050726615 0.020009716 -9.2778562 0 613500 -9.2778563 -9.2778563 -0.03772388 -0.047405464 -0.041361052 -0.024405124 -9.2778563 0 613600 -9.2778563 -9.2778563 0.012032372 0.012743892 0.012929291 0.010423934 -9.2778563 0 613700 -9.2778563 -9.2778563 -0.0001022407 -0.0036164176 -0.0040848977 0.0073945932 -9.2778563 0 613800 -9.2778563 -9.2778563 -0.00033116964 0.00046231855 -8.737321e-05 -0.0013684542 -9.2778563 0 613900 -9.2778563 -9.2778563 -1.8372723e-05 6.4792827e-05 9.4755494e-05 -0.00021466649 -9.2778563 0 614000 -9.2778563 -9.2778563 -4.3355306e-07 1.7853699e-05 4.7197331e-06 -2.3874091e-05 -9.2778563 0 614050 -9.2778563 -9.2778563 3.1606741e-08 5.8667454e-07 -1.0311091e-06 5.3925473e-07 -9.2778563 0 Loop time of 2.94654 on 1 procs for 1057 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27770884652 -9.27785626345 -9.27785626345 Force two-norm initial, final = 0.0445823 8.36883e-08 Force max component initial, final = 0.0412188 1.8788e-08 Final line search alpha, max atom move = 0.5 9.39401e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.813 | 2.813 | 2.813 | 0.0 | 95.47 Neigh | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 0.21 Comm | 0.030041 | 0.030041 | 0.030041 | 0.0 | 1.02 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.04 Other | | 0.09607 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 614050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614050 -9.281288 -9.281288 -6.6685317 3.7076407 -4.5159098 -19.197326 -9.281288 0 614100 -9.2814989 -9.2814989 0.060405293 -0.78242165 0.15945055 0.80418699 -9.2814989 0 614200 -9.2815028 -9.2815028 0.13153309 0.065161626 0.15929306 0.1701446 -9.2815028 0 614300 -9.2815043 -9.2815043 -0.38749823 -0.66266515 -0.25006311 -0.24976642 -9.2815043 0 614400 -9.281505 -9.281505 -0.081457901 -0.20393264 0.052888218 -0.093329278 -9.281505 0 614500 -9.2815052 -9.2815052 0.013946473 0.0061014765 -0.011754214 0.047492155 -9.2815052 0 614600 -9.2815052 -9.2815052 -0.001649613 0.011646066 -0.0031013702 -0.013493535 -9.2815052 0 614700 -9.2815052 -9.2815052 -0.0012346688 -0.00034041441 -0.0067860336 0.0034224416 -9.2815052 0 614800 -9.2815052 -9.2815052 0.0016067456 0.0021932299 0.00059429058 0.0020327163 -9.2815052 0 614900 -9.2815052 -9.2815052 -0.0015748641 -0.0030242606 -0.0011706758 -0.00052965611 -9.2815052 0 615000 -9.2815052 -9.2815052 -1.2730836e-05 0.00037585259 -0.00011790533 -0.00029613976 -9.2815052 0 615011 -9.2815052 -9.2815052 0.00015032029 -7.066722e-06 0.00059774223 -0.00013971465 -9.2815052 0 Loop time of 2.19844 on 1 procs for 961 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 = -9.28128797216 -9.28150517805 -9.28150517805 Force two-norm initial, final = 0.0543105 1.64929e-06 Force max component initial, final = 0.0508545 1.58308e-06 Final line search alpha, max atom move = 1 1.58308e-06 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0764 | 2.0764 | 2.0764 | 0.0 | 94.45 Neigh | 0.0083146 | 0.0083146 | 0.0083146 | 0.0 | 0.38 Comm | 0.026729 | 0.026729 | 0.026729 | 0.0 | 1.22 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.05 Other | | 0.08573 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 615011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615011 -9.2852482 -9.2852482 -7.7934201 3.376523 -5.2927249 -21.464058 -9.2852482 0 615100 -9.285508 -9.285508 -0.10754837 0.11458951 -0.47442166 0.037187032 -9.285508 0 615200 -9.2855134 -9.2855134 -0.038334815 -0.053362332 -0.10821254 0.046570428 -9.2855134 0 615300 -9.2855135 -9.2855135 -0.0019061402 0.019564533 0.0056001138 -0.030883067 -9.2855135 0 615400 -9.2855135 -9.2855135 -0.00096705616 -0.00047945652 -0.001622883 -0.00079882892 -9.2855135 0 615500 -9.2855135 -9.2855135 0.0030151713 -0.0084840739 0.0047743363 0.012755251 -9.2855135 0 615600 -9.2855135 -9.2855135 -0.002377677 -0.0026605576 -0.0015546127 -0.0029178606 -9.2855135 0 615700 -9.2855135 -9.2855135 0.00019841635 0.0019319957 -0.00056443758 -0.00077230905 -9.2855135 0 615800 -9.2855135 -9.2855135 -0.00041551634 -0.00042025158 -0.00061147656 -0.00021482089 -9.2855135 0 615900 -9.2855135 -9.2855135 -2.633921e-05 -4.6856418e-05 1.4089078e-05 -4.6250289e-05 -9.2855135 0 615924 -9.2855135 -9.2855135 -8.7095998e-06 -9.5978782e-06 -1.2063014e-05 -4.4679068e-06 -9.2855135 0 Loop time of 2.95956 on 1 procs for 913 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28524818733 -9.28551354696 -9.28551354696 Force two-norm initial, final = 0.0604591 4.50849e-08 Force max component initial, final = 0.056843 3.19382e-08 Final line search alpha, max atom move = 1 3.19382e-08 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7925 | 2.7925 | 2.7925 | 0.0 | 94.36 Neigh | 0.029901 | 0.029901 | 0.029901 | 0.0 | 1.01 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.85 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0049591 | 0.0049591 | 0.0049591 | 0.0 | 0.17 Other | | 0.1067 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 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 : 615924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615924 -9.2891773 -9.2891773 -6.3062282 5.3000776 -5.1219038 -19.096858 -9.2891773 0 616000 -9.2894037 -9.2894037 0.087866856 -0.14657906 -0.29030293 0.70048257 -9.2894037 0 616100 -9.2894086 -9.2894086 0.00044925147 -0.029410356 -0.010918211 0.041676321 -9.2894086 0 616200 -9.2894088 -9.2894088 0.011793937 0.0085963648 0.011306406 0.015479042 -9.2894088 0 616300 -9.2894088 -9.2894088 -1.5449875e-05 0.00011286223 -0.00027075302 0.00011154117 -9.2894088 0 616400 -9.2894088 -9.2894088 0.00082936533 0.00047840803 0.0011444708 0.00086521715 -9.2894088 0 616406 -9.2894088 -9.2894088 0.00020999798 -0.00014193869 -0.00061119175 0.0013831244 -9.2894088 0 Loop time of 2.15788 on 1 procs for 482 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28917729433 -9.28940879555 -9.28940879555 Force two-norm initial, final = 0.0554242 4.02504e-06 Force max component initial, final = 0.0505577 3.662e-06 Final line search alpha, max atom move = 1 3.662e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 92.62 Neigh | 0.041955 | 0.041955 | 0.041955 | 0.0 | 1.94 Comm | 0.042367 | 0.042367 | 0.042367 | 0.0 | 1.96 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.03 Other | | 0.07436 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 616406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616406 -9.2924099 -9.2924099 -5.8854861 4.8278131 -6.2594119 -16.224859 -9.2924099 0 616500 -9.2925725 -9.2925725 -0.92819989 -0.75662512 -1.2200558 -0.8079188 -9.2925725 0 616600 -9.2925739 -9.2925739 0.029061535 -0.0096880858 0.071564349 0.025308343 -9.2925739 0 616700 -9.292574 -9.292574 -0.051067136 -0.017409681 -0.079465477 -0.056326251 -9.292574 0 616800 -9.2925741 -9.2925741 -0.004959465 0.0032407642 -0.0012960136 -0.016823146 -9.2925741 0 616900 -9.2925741 -9.2925741 -0.000416949 -0.00069094988 0.00020363699 -0.0007635341 -9.2925741 0 617000 -9.2925741 -9.2925741 -0.00026547708 -0.00064452374 -0.00035424537 0.00020233788 -9.2925741 0 617058 -9.2925741 -9.2925741 -1.9190037e-05 -2.1325045e-06 1.6449923e-05 -7.1887529e-05 -9.2925741 0 Loop time of 1.7966 on 1 procs for 652 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29240985052 -9.29257411094 -9.29257411094 Force two-norm initial, final = 0.0487312 1.97654e-07 Force max component initial, final = 0.0429431 1.90276e-07 Final line search alpha, max atom move = 1 1.90276e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 95.49 Neigh | 0.0061047 | 0.0061047 | 0.0061047 | 0.0 | 0.34 Comm | 0.017988 | 0.017988 | 0.017988 | 0.0 | 1.00 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.05598 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617058 -9.2941299 -9.2941299 -2.7961539 6.1159714 -6.1487717 -8.3556614 -9.2941299 0 617100 -9.2941727 -9.2941727 0.040839555 -0.46508576 0.58416821 0.0034362128 -9.2941727 0 617200 -9.2941742 -9.2941742 0.040040659 0.03764431 0.033114197 0.049363469 -9.2941742 0 617300 -9.2941745 -9.2941745 0.00061807355 -0.00080649909 -0.0049228477 0.0075835674 -9.2941745 0 617400 -9.2941745 -9.2941745 0.00072294707 0.00099280086 -0.00052076457 0.0016968049 -9.2941745 0 617500 -9.2941745 -9.2941745 -0.0002942194 -0.00039533696 -0.0003859983 -0.00010132293 -9.2941745 0 617600 -9.2941745 -9.2941745 0.00016982634 0.00030111913 0.00030431247 -9.5952593e-05 -9.2941745 0 617700 -9.2941745 -9.2941745 -0.00025364582 -0.00030012003 -0.00051016832 4.9350894e-05 -9.2941745 0 617732 -9.2941745 -9.2941745 1.1633073e-05 1.2521098e-05 2.3168983e-05 -7.9086241e-07 -9.2941745 0 Loop time of 1.46158 on 1 procs for 674 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29412994993 -9.2941744937 -9.2941744937 Force two-norm initial, final = 0.0322552 7.63601e-08 Force max component initial, final = 0.0221098 6.13101e-08 Final line search alpha, max atom move = 1 6.13101e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.382 | 1.382 | 1.382 | 0.0 | 94.56 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.10 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 1.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.06 Other | | 0.05811 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617732 -9.2934487 -9.2934487 1.4493141 6.1714683 -5.3745083 3.5509822 -9.2934487 0 617800 -9.2934579 -9.2934579 0.025852673 0.1116356 -0.033194695 -0.0008828926 -9.2934579 0 617900 -9.2934579 -9.2934579 -0.0042039458 -0.0030242952 -0.01018005 0.00059250753 -9.2934579 0 618000 -9.2934579 -9.2934579 -0.00015014406 0.0021232024 -0.0078744246 0.00530079 -9.2934579 0 618100 -9.2934579 -9.2934579 0.00019886599 0.0013325274 -0.0010011193 0.00026518995 -9.2934579 0 618200 -9.2934579 -9.2934579 9.0417725e-06 2.9260004e-06 1.0236441e-05 1.3962876e-05 -9.2934579 0 618300 -9.2934579 -9.2934579 4.6140419e-08 -2.4003227e-08 5.7595993e-08 1.0482849e-07 -9.2934579 0 618400 -9.2934579 -9.2934579 -4.0184089e-10 -7.5477376e-11 -8.9345942e-10 -2.3658587e-10 -9.2934579 0 618421 -9.2934579 -9.2934579 -6.7556382e-11 -2.2515693e-10 1.1670328e-11 1.0817456e-11 -9.2934579 0 Loop time of 1.61894 on 1 procs for 689 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2934486676 -9.29345792569 -9.29345792569 Force two-norm initial, final = 0.0236986 7.57661e-13 Force max component initial, final = 0.0163285 5.95666e-13 Final line search alpha, max atom move = 1 5.95666e-13 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 94.77 Neigh | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.13 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 1.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.06232 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618421 -9.2900828 -9.2900828 6.3848883 5.8059312 -4.293676 17.64241 -9.2900828 0 618500 -9.2902442 -9.2902442 0.12213325 0.27153 -0.0079934909 0.10286323 -9.2902442 0 618600 -9.2902478 -9.2902478 0.23409652 0.1402346 0.19810988 0.36394509 -9.2902478 0 618700 -9.2902519 -9.2902519 0.026466526 0.036767979 0.018265598 0.024366001 -9.2902519 0 618800 -9.2902519 -9.2902519 0.00096405749 0.0025473648 0.0026825037 -0.0023376961 -9.2902519 0 618900 -9.2902519 -9.2902519 -0.0010555979 0.0011422367 0.0016922531 -0.0060012834 -9.2902519 0 619000 -9.2902519 -9.2902519 -0.0010965895 -0.0003786956 -0.00031374751 -0.0025973253 -9.2902519 0 619100 -9.2902519 -9.2902519 -0.00049764466 -0.00041590618 -0.00039683595 -0.00068019185 -9.2902519 0 619200 -9.2902519 -9.2902519 -4.9625681e-05 2.3815192e-05 -0.00011874141 -5.3950823e-05 -9.2902519 0 619300 -9.2902519 -9.2902519 -1.6039119e-05 3.9305309e-06 -3.4488614e-05 -1.7559274e-05 -9.2902519 0 619347 -9.2902519 -9.2902519 3.5564769e-06 6.0933463e-06 1.7724359e-07 4.3988408e-06 -9.2902519 0 Loop time of 2.14418 on 1 procs for 926 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 = -9.29008275477 -9.29025193858 -9.29025193858 Force two-norm initial, final = 0.0515388 2.09088e-08 Force max component initial, final = 0.0466807 1.61254e-08 Final line search alpha, max atom move = 1 1.61254e-08 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2 | 2 | 2 | 0.0 | 93.28 Neigh | 0.0038702 | 0.0038702 | 0.0038702 | 0.0 | 0.18 Comm | 0.049101 | 0.049101 | 0.049101 | 0.0 | 2.29 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Other | | 0.08993 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 619347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619347 -9.2845625 -9.2845625 10.443155 3.5870278 -2.6831758 30.425614 -9.2845625 0 619400 -9.2850183 -9.2850183 -0.57333276 -1.2656923 -1.522773 1.068467 -9.2850183 0 619500 -9.2850323 -9.2850323 0.22438684 0.17157643 0.54517206 -0.043587959 -9.2850323 0 619600 -9.2850336 -9.2850336 0.027915615 -0.174318 0.26737974 -0.0093148906 -9.2850336 0 619700 -9.2850348 -9.2850348 0.11150105 0.17399877 0.25103583 -0.090531466 -9.2850348 0 619800 -9.2850353 -9.2850353 0.00067815582 -0.0067445136 -0.00057056075 0.0093495418 -9.2850353 0 619900 -9.2850353 -9.2850353 0.00011241538 0.0060308269 -0.010691306 0.0049977247 -9.2850353 0 620000 -9.2850353 -9.2850353 0.00078636816 0.0015718226 0.0020559215 -0.0012686396 -9.2850353 0 620100 -9.2850353 -9.2850353 -0.001086046 0.00012124722 -0.001054338 -0.0023250472 -9.2850353 0 620200 -9.2850353 -9.2850353 -0.00031885179 -0.00046721831 -0.00023198197 -0.00025735508 -9.2850353 0 620300 -9.2850353 -9.2850353 -1.0120968e-05 -7.3710508e-05 -1.2388225e-05 5.5735827e-05 -9.2850353 0 620400 -9.2850353 -9.2850353 1.7780811e-06 3.5830893e-06 -8.3085202e-07 2.5820062e-06 -9.2850353 0 620404 -9.2850353 -9.2850353 -8.2819561e-10 1.8542301e-07 5.7487714e-09 -1.9365637e-07 -9.2850353 0 Loop time of 2.55229 on 1 procs for 1057 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28456252791 -9.2850353265 -9.2850353265 Force two-norm initial, final = 0.0833898 1.62335e-08 Force max component initial, final = 0.0805224 2.91701e-09 Final line search alpha, max atom move = 0.5 1.4585e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4285 | 2.4285 | 2.4285 | 0.0 | 95.15 Neigh | 0.0078111 | 0.0078111 | 0.0078111 | 0.0 | 0.31 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 1.10 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.05 Other | | 0.08645 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 620404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620404 -9.2778571 -9.2778571 13.616259 2.6456119 -1.2516659 39.45483 -9.2778571 0 620500 -9.2786083 -9.2786083 -0.93556098 -2.3663588 0.49980518 -0.94012931 -9.2786083 0 620600 -9.2786112 -9.2786112 0.14266997 0.059636086 -0.010229948 0.37860378 -9.2786112 0 620700 -9.2786113 -9.2786113 0.0023136234 0.0027970754 0.0025814194 0.0015623753 -9.2786113 0 620787 -9.2786113 -9.2786113 0.00023109311 0.0012789027 -0.00047964801 -0.00010597535 -9.2786113 0 Loop time of 0.827164 on 1 procs for 383 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 = -9.27785707604 -9.27861125934 -9.27861125934 Force two-norm initial, final = 0.107292 3.80032e-06 Force max component initial, final = 0.104457 3.38789e-06 Final line search alpha, max atom move = 1 3.38789e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76988 | 0.76988 | 0.76988 | 0.0 | 93.08 Neigh | 0.011571 | 0.011571 | 0.011571 | 0.0 | 1.40 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.35 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.05 Other | | 0.03406 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 620787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620787 -9.2709114 -9.2709114 15.03721 1.7794161 -0.25068643 43.582899 -9.2709114 0 620800 -9.2716333 -9.2716333 -0.8331092 -0.068202984 -1.4558301 -0.97529453 -9.2716333 0 620900 -9.2717953 -9.2717953 -0.088073368 -0.3956736 0.14922216 -0.017768658 -9.2717953 0 621000 -9.2718022 -9.2718022 0.0064788852 -0.25656793 -0.062737867 0.33874245 -9.2718022 0 621100 -9.2718025 -9.2718025 0.0028948776 0.022819392 -0.022877598 0.0087428388 -9.2718025 0 621200 -9.2718026 -9.2718026 -0.0057737693 -0.0088814893 -0.012551295 0.004111476 -9.2718026 0 621300 -9.2718026 -9.2718026 -0.00070117531 0.00022572267 -0.0073779477 0.0050486991 -9.2718026 0 621400 -9.2718026 -9.2718026 0.00022209714 0.00040106271 -0.00038596737 0.00065119608 -9.2718026 0 621493 -9.2718026 -9.2718026 -3.3415661e-09 -2.2285392e-07 2.6031927e-07 -4.7490046e-08 -9.2718026 0 Loop time of 1.58333 on 1 procs for 706 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27091137776 -9.27180259352 -9.27180259352 Force two-norm initial, final = 0.118278 1.6142e-08 Force max component initial, final = 0.115442 3.60227e-09 Final line search alpha, max atom move = 0.5 1.80114e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 93.05 Neigh | 0.018409 | 0.018409 | 0.018409 | 0.0 | 1.16 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 1.85 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.06128 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621493 -9.2643589 -9.2643589 14.429644 -0.3210426 0.21833309 43.391641 -9.2643589 0 621500 -9.2649429 -9.2649429 0.82965669 -0.56874187 -0.375261 3.4329729 -9.2649429 0 621600 -9.265218 -9.265218 -0.051822498 -0.023856747 -0.10141884 -0.030191912 -9.265218 0 621700 -9.2652204 -9.2652204 -0.19406819 -0.20798244 -0.069721557 -0.30450058 -9.2652204 0 621800 -9.2652205 -9.2652205 1.8137995e-06 -0.001094599 0.0002528321 0.00084720831 -9.2652205 0 621900 -9.2652205 -9.2652205 0.00023005844 0.00053233243 0.0045254744 -0.0043676316 -9.2652205 0 621970 -9.2652205 -9.2652205 1.9549197e-05 -8.2352627e-06 0.00066817406 -0.00060129121 -9.2652205 0 Loop time of 1.30063 on 1 procs for 477 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26435894472 -9.26522048208 -9.26522048208 Force two-norm initial, final = 0.117649 2.39316e-06 Force max component initial, final = 0.115001 1.77174e-06 Final line search alpha, max atom move = 1 1.77174e-06 Iterations, force evaluations = 477 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 92.76 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 1.08 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 1.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.0653 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 621970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621970 -9.2584538 -9.2584538 13.940733 -0.68187939 0.89494525 41.609132 -9.2584538 0 622000 -9.2591678 -9.2591678 -0.98368956 -1.4529094 -0.77052087 -0.72763841 -9.2591678 0 622100 -9.2592177 -9.2592177 0.17937613 0.75357049 -0.27416589 0.058723786 -9.2592177 0 622200 -9.2592234 -9.2592234 -0.11718589 -0.3744138 -0.31722563 0.34008177 -9.2592234 0 622300 -9.2592245 -9.2592245 0.17934569 0.22941062 0.011791379 0.29683508 -9.2592245 0 622400 -9.259226 -9.259226 -0.075322292 -0.054940497 -0.098562073 -0.072464307 -9.259226 0 622500 -9.259226 -9.259226 -0.00047276259 0.00081199278 -9.3900292e-05 -0.0021363803 -9.259226 0 622600 -9.259226 -9.259226 0.00010468039 6.1887808e-05 0.0017521473 -0.0014999939 -9.259226 0 622684 -9.259226 -9.259226 -1.4677669e-05 -1.5142841e-05 -1.2796353e-05 -1.6093812e-05 -9.259226 0 Loop time of 1.92387 on 1 procs for 714 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 = -9.25845381742 -9.25922603044 -9.25922603044 Force two-norm initial, final = 0.11276 1.5693e-07 Force max component initial, final = 0.110338 4.26765e-08 Final line search alpha, max atom move = 0.5 2.13382e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8243 | 1.8243 | 1.8243 | 0.0 | 94.83 Neigh | 0.0077667 | 0.0077667 | 0.0077667 | 0.0 | 0.40 Comm | 0.027412 | 0.027412 | 0.027412 | 0.0 | 1.42 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.06338 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 622684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622684 -9.2577915 -9.2577915 2.5605168 0.072757217 -1.1572555 8.7660486 -9.2577915 0 622700 -9.2578252 -9.2578252 -0.17005662 -0.21807998 -0.24687471 -0.045215188 -9.2578252 0 622800 -9.25783 -9.25783 -0.068957232 -0.096940694 -0.1019808 -0.0079502058 -9.25783 0 622900 -9.2578301 -9.2578301 8.4272492e-05 -0.0013434843 0.0067659994 -0.0051696976 -9.2578301 0 623000 -9.2578301 -9.2578301 0.0075850126 0.01202777 -0.0087571389 0.019484407 -9.2578301 0 623086 -9.2578301 -9.2578301 -0.00039740553 -0.0010270107 -0.000565356 0.00040015013 -9.2578301 0 Loop time of 0.946721 on 1 procs for 402 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2577915004 -9.2578300596 -9.2578300596 Force two-norm initial, final = 0.0239616 3.80423e-06 Force max component initial, final = 0.0232587 2.72527e-06 Final line search alpha, max atom move = 1 2.72527e-06 Iterations, force evaluations = 402 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89592 | 0.89592 | 0.89592 | 0.0 | 94.63 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 0.41 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 1.17 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.03527 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 623086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623086 -9.2519699 -9.2519699 11.790355 -1.6850161 0.35547465 36.700605 -9.2519699 0 623100 -9.252462 -9.252462 0.78383796 -3.2099432 4.3851495 1.1763076 -9.252462 0 623200 -9.2525735 -9.2525735 -0.33221237 -0.53581893 -0.99349533 0.53267716 -9.2525735 0 623300 -9.2525781 -9.2525781 -0.090278686 -0.13712186 -0.43133892 0.29762472 -9.2525781 0 623400 -9.2525787 -9.2525787 0.060940521 0.16641227 0.072260674 -0.055851384 -9.2525787 0 623500 -9.252579 -9.252579 0.018565801 0.023838736 0.022375671 0.0094829967 -9.252579 0 623600 -9.252579 -9.252579 -0.049054849 -0.056613403 -0.065774483 -0.024776661 -9.252579 0 623700 -9.252579 -9.252579 0.0069656595 0.0081806677 0.0067058492 0.0060104616 -9.252579 0 623800 -9.252579 -9.252579 0.0040258179 0.00065667391 0.00017511458 0.011245665 -9.252579 0 623900 -9.252579 -9.252579 -0.00018625425 -0.00010471852 -0.00010532913 -0.00034871509 -9.252579 0 623905 -9.252579 -9.252579 7.1766764e-05 -0.00062897969 -0.0003991009 0.0012433809 -9.252579 0 Loop time of 2.23115 on 1 procs for 819 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25196992058 -9.25257901848 -9.25257901848 Force two-norm initial, final = 0.0995897 3.85901e-06 Force max component initial, final = 0.0973879 3.29935e-06 Final line search alpha, max atom move = 1 3.29935e-06 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1081 | 2.1081 | 2.1081 | 0.0 | 94.49 Neigh | 0.0091307 | 0.0091307 | 0.0091307 | 0.0 | 0.41 Comm | 0.034338 | 0.034338 | 0.034338 | 0.0 | 1.54 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.04 Other | | 0.07833 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 623905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623905 -9.2476526 -9.2476526 9.42502 -2.4620983 0.013388203 30.72377 -9.2476526 0 624000 -9.2481024 -9.2481024 0.39205051 0.73117495 0.86567311 -0.42069653 -9.2481024 0 624100 -9.2481032 -9.2481032 -0.024619755 -0.037287048 -0.033176101 -0.0033961162 -9.2481032 0 624200 -9.2481033 -9.2481033 0.014270786 0.014020131 0.018512033 0.010280194 -9.2481033 0 624300 -9.2481033 -9.2481033 -0.00040071037 0.0016446827 0.0011535924 -0.0040004062 -9.2481033 0 624400 -9.2481033 -9.2481033 -0.0007164816 -0.0030951744 -0.001751851 0.0026975806 -9.2481033 0 624500 -9.2481033 -9.2481033 0.00020622173 0.00022696417 0.00056817146 -0.00017647045 -9.2481033 0 624600 -9.2481033 -9.2481033 -2.033707e-05 -2.5718033e-05 -1.7673637e-05 -1.7619539e-05 -9.2481033 0 624616 -9.2481033 -9.2481033 5.4091113e-08 -2.5371358e-06 -4.1873612e-06 6.8867704e-06 -9.2481033 0 Loop time of 2.29527 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.24765258955 -9.24810328081 -9.24810328081 Force two-norm initial, final = 0.0836118 3.47238e-08 Force max component initial, final = 0.0815684 1.82835e-08 Final line search alpha, max atom move = 0.5 9.14177e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1152 | 2.1152 | 2.1152 | 0.0 | 92.16 Neigh | 0.0069296 | 0.0069296 | 0.0069296 | 0.0 | 0.30 Comm | 0.048784 | 0.048784 | 0.048784 | 0.0 | 2.13 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.017061 | 0.017061 | 0.017061 | 0.0 | 0.74 Other | | 0.1071 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 624616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624616 -9.2441024 -9.2441024 7.6686574 -2.4244106 -0.021625511 25.452008 -9.2441024 0 624700 -9.2444078 -9.2444078 0.011891765 -0.25536284 -0.24443265 0.53547078 -9.2444078 0 624800 -9.2444092 -9.2444092 0.085951487 0.13262006 0.075054039 0.050180363 -9.2444092 0 624900 -9.2444097 -9.2444097 0.066454733 -0.0033597609 0.040405716 0.16231824 -9.2444097 0 625000 -9.2444102 -9.2444102 -0.016546627 -0.018609 -0.013282056 -0.017748826 -9.2444102 0 625100 -9.2444102 -9.2444102 -0.0075493185 -0.0028208071 -0.0076288867 -0.012198262 -9.2444102 0 625200 -9.2444103 -9.2444103 -0.001401796 -0.0060321144 -0.0047335724 0.0065602987 -9.2444103 0 625300 -9.2444103 -9.2444103 -0.00056781198 -0.0019535169 -0.0011513621 0.001401443 -9.2444103 0 625400 -9.2444103 -9.2444103 0.00024906862 0.00014822997 0.00034861319 0.00025036271 -9.2444103 0 625451 -9.2444103 -9.2444103 4.414224e-05 9.5757734e-05 3.4079521e-06 3.3261033e-05 -9.2444103 0 Loop time of 2.02692 on 1 procs for 835 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24410237359 -9.24441025216 -9.24441025216 Force two-norm initial, final = 0.0693668 3.41378e-07 Force max component initial, final = 0.0676022 2.5444e-07 Final line search alpha, max atom move = 1 2.5444e-07 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9118 | 1.9118 | 1.9118 | 0.0 | 94.32 Neigh | 0.019584 | 0.019584 | 0.019584 | 0.0 | 0.97 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 1.12 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.07173 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 625451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625451 -9.241256 -9.241256 6.6231992 -1.6786828 0.29763712 21.250643 -9.241256 0 625500 -9.2414547 -9.2414547 0.065438031 -0.21555601 0.51905321 -0.10718311 -9.2414547 0 625600 -9.2414653 -9.2414653 -0.16765352 0.056267358 -0.43822557 -0.12100236 -9.2414653 0 625700 -9.2414657 -9.2414657 0.022775974 0.014854172 0.017820745 0.035653004 -9.2414657 0 625800 -9.2414658 -9.2414658 -0.024754019 -0.060943197 -0.011060847 -0.0022580115 -9.2414658 0 625900 -9.2414658 -9.2414658 -0.0022971749 -0.001609624 -0.00062763338 -0.0046542674 -9.2414658 0 625941 -9.2414658 -9.2414658 -0.0003361024 -0.00081745315 -0.00059144036 0.00040058631 -9.2414658 0 Loop time of 1.08219 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24125604851 -9.24146579663 -9.24146579663 Force two-norm initial, final = 0.0577818 3.64033e-06 Force max component initial, final = 0.056463 2.17271e-06 Final line search alpha, max atom move = 1 2.17271e-06 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 94.23 Neigh | 0.0056338 | 0.0056338 | 0.0056338 | 0.0 | 0.52 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 1.27 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.04234 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625941 -9.2391025 -9.2391025 5.0143643 -1.3745448 0.23013972 16.187498 -9.2391025 0 626000 -9.2392212 -9.2392212 -0.22690785 0.0022873677 -0.0084429279 -0.67456799 -9.2392212 0 626100 -9.2392257 -9.2392257 -0.26457136 -0.23358802 0.16218589 -0.72231196 -9.2392257 0 626200 -9.2392259 -9.2392259 -0.029219193 0.0090220316 -0.039195192 -0.057484418 -9.2392259 0 626300 -9.2392259 -9.2392259 0.00060872948 0.00032641235 0.002437896 -0.00093811988 -9.2392259 0 626400 -9.2392259 -9.2392259 0.00035770206 -0.0010219783 -0.0027517178 0.0048468023 -9.2392259 0 626500 -9.239226 -9.239226 -0.0084369428 -7.7428752e-05 -0.0049857773 -0.020247622 -9.239226 0 626600 -9.239226 -9.239226 0.00080074147 0.00049853718 0.00067448202 0.0012292052 -9.239226 0 626700 -9.239226 -9.239226 0.00083805979 0.0031186235 -0.00011534686 -0.00048909727 -9.239226 0 626778 -9.239226 -9.239226 -3.9032884e-05 -4.7916905e-05 -7.0660359e-05 1.4786119e-06 -9.239226 0 Loop time of 2.06504 on 1 procs for 837 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23910249855 -9.23922595233 -9.23922595233 Force two-norm initial, final = 0.0440361 2.98537e-07 Force max component initial, final = 0.0430235 1.87844e-07 Final line search alpha, max atom move = 1 1.87844e-07 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 92.12 Neigh | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 0.39 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 1.14 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.13 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 626778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626778 -9.2375982 -9.2375982 3.4843076 -0.99992734 0.15736521 11.295485 -9.2375982 0 626800 -9.2376535 -9.2376535 -0.044535537 0.16649843 -0.23340146 -0.06670358 -9.2376535 0 626900 -9.2376591 -9.2376591 0.0096498954 0.05600326 0.081456026 -0.1085096 -9.2376591 0 627000 -9.2376592 -9.2376592 -0.011659203 0.0018702687 0.0086368056 -0.045484683 -9.2376592 0 627100 -9.2376592 -9.2376592 -0.02252941 -0.013115612 -0.0088079947 -0.045664622 -9.2376592 0 627200 -9.2376592 -9.2376592 -0.019174157 -0.0062051003 -0.032915576 -0.018401794 -9.2376592 0 627300 -9.2376592 -9.2376592 0.0025123053 0.00547938 -0.00016850022 0.0022260361 -9.2376592 0 627400 -9.2376592 -9.2376592 -0.0018731598 -0.00016775235 -0.0090216756 0.0035699486 -9.2376592 0 627500 -9.2376592 -9.2376592 0.0004483194 -0.0008610385 0.00089816836 0.0013078283 -9.2376592 0 627600 -9.2376592 -9.2376592 0.00013049973 0.00076778858 -0.001556102 0.0011798126 -9.2376592 0 627700 -9.2376592 -9.2376592 -0.00085277701 0.00087009152 -0.0012258794 -0.0022025431 -9.2376592 0 627800 -9.2376592 -9.2376592 0.00037279609 0.00054078252 0.00097046676 -0.000392861 -9.2376592 0 627850 -9.2376592 -9.2376592 -1.4351472e-06 -2.3251387e-06 1.1372524e-05 -1.3352827e-05 -9.2376592 0 Loop time of 3.26151 on 1 procs for 1072 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 = -9.23759817677 -9.23765922989 -9.23765922989 Force two-norm initial, final = 0.0307378 1.8453e-07 Force max component initial, final = 0.0300286 3.54981e-08 Final line search alpha, max atom move = 0.5 1.7749e-08 Iterations, force evaluations = 1072 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.133 | 3.133 | 3.133 | 0.0 | 96.06 Neigh | 0.0035343 | 0.0035343 | 0.0035343 | 0.0 | 0.11 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 0.91 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.04 Other | | 0.09387 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627850 -9.2367203 -9.2367203 2.0237949 -0.58865594 0.082316973 6.5777237 -9.2367203 0 627900 -9.2367408 -9.2367408 -0.039804599 -0.14215736 0.67724645 -0.65450289 -9.2367408 0 628000 -9.2367413 -9.2367413 0.0014972567 -0.0015878214 0.0072593074 -0.0011797161 -9.2367413 0 628100 -9.2367413 -9.2367413 -9.5928108e-05 0.0027721251 -0.0019207626 -0.0011391469 -9.2367413 0 628187 -9.2367413 -9.2367413 -0.00010129706 -0.00016635816 -0.00016896704 3.1434009e-05 -9.2367413 0 Loop time of 0.759273 on 1 procs for 337 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23672028281 -9.23674133752 -9.23674133752 Force two-norm initial, final = 0.0179012 6.39925e-07 Force max component initial, final = 0.0174896 4.49311e-07 Final line search alpha, max atom move = 1 4.49311e-07 Iterations, force evaluations = 337 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70612 | 0.70612 | 0.70612 | 0.0 | 93.00 Neigh | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.30 Comm | 0.0084918 | 0.0084918 | 0.0084918 | 0.0 | 1.12 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.05 Other | | 0.04194 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 628187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628187 -9.2364552 -9.2364552 0.62019645 -0.16455825 0.0074305749 2.017717 -9.2364552 0 628200 -9.2364569 -9.2364569 -0.080868274 -0.22883494 -0.18066705 0.16689717 -9.2364569 0 628300 -9.2364572 -9.2364572 0.01416703 0.0096173114 0.018342333 0.014541446 -9.2364572 0 628400 -9.2364572 -9.2364572 -0.001142532 -0.0014926204 -0.0022963571 0.00036138158 -9.2364572 0 628500 -9.2364572 -9.2364572 0.001568367 0.0044097035 -0.00027644934 0.0005718468 -9.2364572 0 628600 -9.2364572 -9.2364572 4.0109154e-05 1.5664396e-05 2.5522874e-05 7.9140192e-05 -9.2364572 0 628660 -9.2364572 -9.2364572 8.8411674e-06 -2.1226541e-05 -5.4239916e-08 4.7804283e-05 -9.2364572 0 Loop time of 1.11906 on 1 procs for 473 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23645522708 -9.2364572446 -9.2364572446 Force two-norm initial, final = 0.00548744 1.52568e-07 Force max component initial, final = 0.00536548 1.27121e-07 Final line search alpha, max atom move = 1 1.27121e-07 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 1.07 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.04 Other | | 0.03872 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628660 -9.2367992 -9.2367992 -0.74034357 0.25300113 -0.065574712 -2.4084571 -9.2367992 0 628700 -9.236802 -9.236802 -0.057594437 -0.12861646 -0.035949841 -0.0082170088 -9.236802 0 628800 -9.2368021 -9.2368021 -0.0032224922 -0.0014112215 -0.019466255 0.01121 -9.2368021 0 628900 -9.2368021 -9.2368021 0.013879041 0.012396199 0.017676145 0.011564781 -9.2368021 0 629000 -9.2368021 -9.2368021 0.001141478 0.0034083375 0.0031617977 -0.0031457012 -9.2368021 0 629100 -9.2368021 -9.2368021 0.00027343752 -0.00018294441 0.00038401967 0.00061923729 -9.2368021 0 629200 -9.2368021 -9.2368021 1.2928322e-05 -2.5857788e-06 1.9496444e-05 2.1874303e-05 -9.2368021 0 629247 -9.2368021 -9.2368021 -5.8270678e-06 -1.9876204e-05 5.1918651e-06 -2.796865e-06 -9.2368021 0 Loop time of 1.56772 on 1 procs for 587 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 = -9.23679916639 -9.23680208867 -9.23680208867 Force two-norm initial, final = 0.00656572 5.57871e-08 Force max component initial, final = 0.00640474 5.2854e-08 Final line search alpha, max atom move = 1 5.2854e-08 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 93.55 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 1.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.08297 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629247 -9.2377582 -9.2377582 -2.0722196 0.64604732 -0.13647032 -6.7262359 -9.2377582 0 629300 -9.2377807 -9.2377807 -0.12296394 -0.25249515 0.039320845 -0.1557175 -9.2377807 0 629400 -9.2377813 -9.2377813 -0.031302692 0.019315717 -0.14189557 0.028671779 -9.2377813 0 629500 -9.2377814 -9.2377814 0.023969081 0.055195682 0.016227793 0.0004837675 -9.2377814 0 629600 -9.2377814 -9.2377814 0.00072609353 0.0017199696 -0.0063478349 0.0068061459 -9.2377814 0 629700 -9.2377814 -9.2377814 0.00023463871 0.0012461597 8.4907778e-05 -0.00062715137 -9.2377814 0 629800 -9.2377814 -9.2377814 0.00034807441 0.00038812931 0.0001746613 0.00048143262 -9.2377814 0 629900 -9.2377814 -9.2377814 -4.1392107e-05 -4.9410936e-05 -3.1424383e-05 -4.3341003e-05 -9.2377814 0 630000 -9.2377814 -9.2377814 4.6715948e-07 6.4069594e-07 6.6602714e-07 9.4755371e-08 -9.2377814 0 630012 -9.2377814 -9.2377814 3.7880603e-06 2.7605973e-06 2.5978798e-06 6.0057039e-06 -9.2377814 0 Loop time of 1.93073 on 1 procs for 765 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23775816981 -9.23778141035 -9.23778141035 Force two-norm initial, final = 0.0183181 1.89485e-08 Force max component initial, final = 0.0178862 1.59701e-08 Final line search alpha, max atom move = 1 1.59701e-08 Iterations, force evaluations = 765 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.829 | 1.829 | 1.829 | 0.0 | 94.73 Neigh | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.11 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 1.18 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.0758 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630012 -9.2393479 -9.2393479 -3.388014 0.99775171 -0.20407376 -10.95772 -9.2393479 0 630100 -9.2394096 -9.2394096 -0.058686873 -0.089096959 -0.1907848 0.10382114 -9.2394096 0 630200 -9.2394107 -9.2394107 -0.059723805 -0.15898286 -0.07025694 0.050068391 -9.2394107 0 630300 -9.2394108 -9.2394108 0.010478118 0.010686959 -0.0081769551 0.028924351 -9.2394108 0 630400 -9.2394108 -9.2394108 0.0032996762 0.014283392 0.0036642424 -0.0080486063 -9.2394108 0 630500 -9.2394109 -9.2394109 -0.0050114424 -0.0038046956 -0.016608152 0.005378521 -9.2394109 0 630600 -9.2394109 -9.2394109 0.0054486546 0.014552474 0.003601895 -0.001808405 -9.2394109 0 630700 -9.2394109 -9.2394109 -0.00063242312 -0.00043731356 -0.001271069 -0.00018888682 -9.2394109 0 630800 -9.2394109 -9.2394109 1.7021443e-05 7.273764e-05 -0.00017730052 0.00015562721 -9.2394109 0 630886 -9.2394109 -9.2394109 5.7824783e-06 2.1106558e-05 1.9252265e-05 -2.3011389e-05 -9.2394109 0 Loop time of 2.33112 on 1 procs for 874 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23934793726 -9.23941085245 -9.23941085245 Force two-norm initial, final = 0.0298277 1.02462e-07 Force max component initial, final = 0.0291353 6.11844e-08 Final line search alpha, max atom move = 1 6.11844e-08 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1991 | 2.1991 | 2.1991 | 0.0 | 94.34 Neigh | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.07 Comm | 0.042529 | 0.042529 | 0.042529 | 0.0 | 1.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.04 Other | | 0.08677 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630886 -9.2415929 -9.2415929 -4.6978988 1.2898983 -0.2663558 -15.117239 -9.2415929 0 630900 -9.241691 -9.241691 -2.1733676 -0.21889897 -3.6909413 -2.6102625 -9.241691 0 631000 -9.2417149 -9.2417149 0.015582565 -0.0014690744 -0.0090155996 0.057232369 -9.2417149 0 631100 -9.2417151 -9.2417151 -0.00031346641 -0.0014796416 0.0058470193 -0.005307777 -9.2417151 0 631200 -9.2417152 -9.2417152 -0.0091223304 -0.024046707 -0.004587215 0.001266931 -9.2417152 0 631276 -9.2417152 -9.2417152 -0.00091916087 -0.00031216279 -0.00074736559 -0.0016979542 -9.2417152 0 Loop time of 0.993758 on 1 procs for 390 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24159293184 -9.2417151572 -9.2417151572 Force two-norm initial, final = 0.0411293 5.39308e-06 Force max component initial, final = 0.0401878 4.51384e-06 Final line search alpha, max atom move = 1 4.51384e-06 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9357 | 0.9357 | 0.9357 | 0.0 | 94.16 Neigh | 0.0059011 | 0.0059011 | 0.0059011 | 0.0 | 0.59 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 1.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.03795 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 631276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631276 -9.2445245 -9.2445245 -6.0085481 1.5010062 -0.32023515 -19.206415 -9.2445245 0 631300 -9.2447037 -9.2447037 0.61182641 0.89352507 -1.3988633 2.3408174 -9.2447037 0 631400 -9.2447253 -9.2447253 0.24516232 0.46599849 0.54554866 -0.27606018 -9.2447253 0 631500 -9.2447258 -9.2447258 -0.0048324451 -0.034926121 -0.045035661 0.065464448 -9.2447258 0 631600 -9.2447259 -9.2447259 -0.0067998016 -0.034839497 0.03948368 -0.025043588 -9.2447259 0 631700 -9.2447259 -9.2447259 -0.019121074 0.0047155741 -0.031572627 -0.030506171 -9.2447259 0 631800 -9.2447259 -9.2447259 -9.1786964e-05 0.00010347662 -0.00031854065 -6.0296859e-05 -9.2447259 0 631900 -9.2447259 -9.2447259 -5.9296662e-07 -1.6710469e-06 -1.8988302e-06 1.7909773e-06 -9.2447259 0 631982 -9.2447259 -9.2447259 -8.8783118e-09 -1.1117282e-08 -2.829843e-09 -1.2687811e-08 -9.2447259 0 Loop time of 2.03785 on 1 procs for 706 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24452450262 -9.24472593681 -9.24472593681 Force two-norm initial, final = 0.0522236 2.59545e-09 Force max component initial, final = 0.0510459 5.63789e-10 Final line search alpha, max atom move = 0.5 2.81895e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9188 | 1.9188 | 1.9188 | 0.0 | 94.16 Neigh | 0.0059674 | 0.0059674 | 0.0059674 | 0.0 | 0.29 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 1.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.09142 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631982 -9.2482052 -9.2482052 -6.7134626 2.4026636 -0.24757497 -22.295476 -9.2482052 0 632000 -9.2484513 -9.2484513 -0.42102032 -0.55174318 -0.97301654 0.26169878 -9.2484513 0 632100 -9.2484935 -9.2484935 -0.0015253538 0.0062199189 -0.0066518373 -0.004144143 -9.2484935 0 632200 -9.2484936 -9.2484936 0.04809062 0.02027215 0.076980772 0.047018937 -9.2484936 0 632300 -9.2484936 -9.2484936 -0.004004035 -0.0039534163 -0.0043052125 -0.0037534762 -9.2484936 0 632400 -9.2484936 -9.2484936 -0.0034794486 -0.014007169 -0.011217881 0.014786704 -9.2484936 0 632500 -9.2484936 -9.2484936 -0.0016768408 -0.0024549793 -0.0018428065 -0.00073273644 -9.2484936 0 632544 -9.2484936 -9.2484936 -0.0010278018 -0.00032930799 -0.00095714529 -0.0017969521 -9.2484936 0 Loop time of 1.47201 on 1 procs for 562 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24820521971 -9.24849361756 -9.24849361756 Force two-norm initial, final = 0.0608484 5.51578e-06 Force max component initial, final = 0.0592372 4.77441e-06 Final line search alpha, max atom move = 1 4.77441e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 93.21 Neigh | 0.0061076 | 0.0061076 | 0.0061076 | 0.0 | 0.41 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 1.05 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.04 Other | | 0.07759 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 632544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632544 -9.2526272 -9.2526272 -8.6147274 1.5380249 -0.37236631 -27.009841 -9.2526272 0 632600 -9.2530343 -9.2530343 -1.830851 -2.6071776 -0.092666697 -2.7927086 -9.2530343 0 632700 -9.2530435 -9.2530435 0.064194475 -0.15841596 0.25585496 0.095144429 -9.2530435 0 632800 -9.2530439 -9.2530439 -0.040476164 -0.15630839 -0.076121323 0.11100122 -9.2530439 0 632900 -9.2530441 -9.2530441 0.032054802 0.028455492 0.034539489 0.033169425 -9.2530441 0 633000 -9.2530441 -9.2530441 -0.0016713939 6.0277407e-05 -0.0039851248 -0.0010893343 -9.2530441 0 633100 -9.2530441 -9.2530441 0.00036422344 -8.4011367e-05 0.00092621931 0.00025046238 -9.2530441 0 633180 -9.2530441 -9.2530441 4.4900882e-05 0.0001327539 -7.1578782e-05 7.3527524e-05 -9.2530441 0 Loop time of 2.41342 on 1 procs for 636 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25262716077 -9.25304409884 -9.25304409884 Force two-norm initial, final = 0.0733334 5.28163e-07 Force max component initial, final = 0.0717371 3.52412e-07 Final line search alpha, max atom move = 1 3.52412e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 93.54 Neigh | 0.010719 | 0.010719 | 0.010719 | 0.0 | 0.44 Comm | 0.030269 | 0.030269 | 0.030269 | 0.0 | 1.25 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.1139 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 633180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633180 -9.2578293 -9.2578293 -8.9175161 2.835031 -0.096926651 -29.490653 -9.2578293 0 633200 -9.2582867 -9.2582867 1.4777445 1.2226493 1.8949597 1.3156247 -9.2582867 0 633300 -9.2583649 -9.2583649 -0.29167327 -0.024352124 -0.72184984 -0.12881786 -9.2583649 0 633400 -9.2583652 -9.2583652 0.039118075 0.065068881 0.048711851 0.0035734922 -9.2583652 0 633500 -9.2583652 -9.2583652 0.019282146 0.020727397 -0.018402935 0.055521976 -9.2583652 0 633600 -9.2583653 -9.2583653 0.0003614071 -0.010117193 -0.0075137824 0.018715197 -9.2583653 0 633700 -9.2583653 -9.2583653 0.00038036048 0.00090197986 1.5233377e-05 0.00022386819 -9.2583653 0 633800 -9.2583653 -9.2583653 -0.0006550868 -0.00011400028 -0.0012276434 -0.00062361676 -9.2583653 0 633809 -9.2583653 -9.2583653 -0.00014053591 -0.00021387113 -7.7804538e-05 -0.00012993207 -9.2583653 0 Loop time of 1.43724 on 1 procs for 629 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25782931476 -9.25836526882 -9.25836526882 Force two-norm initial, final = 0.0803686 1.00677e-06 Force max component initial, final = 0.0782912 5.67454e-07 Final line search alpha, max atom move = 1 5.67454e-07 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 93.94 Neigh | 0.014997 | 0.014997 | 0.014997 | 0.0 | 1.04 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 1.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.05331 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 633809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633809 -9.2638513 -9.2638513 -10.718675 1.4029968 -0.035785511 -33.523238 -9.2638513 0 633900 -9.2645198 -9.2645198 0.46624445 0.69504422 1.6640029 -0.96031382 -9.2645198 0 634000 -9.2645226 -9.2645226 0.11875923 0.23987851 0.088622169 0.02777702 -9.2645226 0 634100 -9.2645227 -9.2645227 0.015453075 0.012102365 0.026308374 0.0079484848 -9.2645227 0 634200 -9.2645227 -9.2645227 -5.6039085e-05 -0.00079956844 -0.0010801267 0.0017115779 -9.2645227 0 634239 -9.2645227 -9.2645227 0.00031878294 0.001145967 0.00035359642 -0.00054321459 -9.2645227 0 Loop time of 1.05764 on 1 procs for 430 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26385131997 -9.26452270139 -9.26452270139 Force two-norm initial, final = 0.0909418 3.96618e-06 Force max component initial, final = 0.0889521 3.03881e-06 Final line search alpha, max atom move = 1 3.03881e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97923 | 0.97923 | 0.97923 | 0.0 | 92.59 Neigh | 0.014613 | 0.014613 | 0.014613 | 0.0 | 1.38 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 1.18 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.04 Other | | 0.05082 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 634239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634239 -9.2705593 -9.2705593 -12.848942 -1.6876506 -0.1026054 -36.756571 -9.2705593 0 634300 -9.2713379 -9.2713379 -0.46562962 -0.34142659 -0.34740522 -0.70805705 -9.2713379 0 634400 -9.2713639 -9.2713639 0.12076754 -0.029806269 0.17129867 0.22081021 -9.2713639 0 634500 -9.2713641 -9.2713641 0.0030249331 -0.014529595 0.0034332529 0.020171141 -9.2713641 0 634600 -9.2713641 -9.2713641 -0.0039417421 0.00019469149 0.0012658778 -0.013285795 -9.2713641 0 634700 -9.2713641 -9.2713641 -0.00083220646 -0.0044392659 -0.0028149551 0.0047576016 -9.2713641 0 634800 -9.2713641 -9.2713641 -3.993303e-06 3.8558868e-06 -7.0269441e-06 -8.8088515e-06 -9.2713641 0 634873 -9.2713641 -9.2713641 1.51967e-07 1.9645423e-07 -1.8371977e-08 2.7781876e-07 -9.2713641 0 Loop time of 1.66418 on 1 procs for 634 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27055931873 -9.27136407576 -9.27136407576 Force two-norm initial, final = 0.0996603 1.18966e-09 Force max component initial, final = 0.0974792 7.36802e-10 Final line search alpha, max atom move = 1 7.36802e-10 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5159 | 1.5159 | 1.5159 | 0.0 | 91.09 Neigh | 0.03188 | 0.03188 | 0.03188 | 0.0 | 1.92 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 1.82 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.08534 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 634873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634873 -9.2777262 -9.2777262 -12.968796 -2.200431 -0.089238612 -36.61672 -9.2777262 0 634900 -9.2784764 -9.2784764 0.25473072 0.54799948 -0.50502458 0.72121726 -9.2784764 0 635000 -9.2785518 -9.2785518 -0.55030839 -1.2059563 1.4317194 -1.8766883 -9.2785518 0 635100 -9.2785561 -9.2785561 0.18401635 0.19370218 0.54084347 -0.18249661 -9.2785561 0 635200 -9.2785565 -9.2785565 -0.001531054 0.029637297 0.0090352109 -0.043265669 -9.2785565 0 635300 -9.2785566 -9.2785566 -0.010819807 -0.017859297 0.0047613614 -0.019361487 -9.2785566 0 635400 -9.2785566 -9.2785566 -0.0015536252 -0.0016906157 -0.00035076999 -0.0026194899 -9.2785566 0 635500 -9.2785566 -9.2785566 -0.0017872045 4.3329974e-05 -0.0034092488 -0.0019956947 -9.2785566 0 635600 -9.2785566 -9.2785566 0.00014516613 0.00012579019 9.4064157e-05 0.00021564405 -9.2785566 0 635700 -9.2785566 -9.2785566 4.1186221e-05 0.00010641918 6.5307768e-05 -4.8168287e-05 -9.2785566 0 635754 -9.2785566 -9.2785566 7.3718504e-06 6.0376328e-05 5.4558578e-05 -9.2819355e-05 -9.2785566 0 Loop time of 2.19067 on 1 procs for 881 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27772624984 -9.27855663994 -9.27855663994 Force two-norm initial, final = 0.0994357 3.30532e-07 Force max component initial, final = 0.0970492 2.46021e-07 Final line search alpha, max atom move = 1 2.46021e-07 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 93.67 Neigh | 0.0089161 | 0.0089161 | 0.0089161 | 0.0 | 0.41 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 1.07 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.105 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 635754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635754 -9.2847881 -9.2847881 -11.602175 -1.8959729 1.4029168 -34.313469 -9.2847881 0 635800 -9.2854932 -9.2854932 1.5308958 1.1076339 4.3131325 -0.82807913 -9.2854932 0 635900 -9.285522 -9.285522 0.38886331 0.42038661 0.22971183 0.5164915 -9.285522 0 636000 -9.2855234 -9.2855234 -0.15834726 -0.28082318 0.16799369 -0.36221229 -9.2855234 0 636100 -9.2855248 -9.2855248 -0.041078137 0.12709852 -0.25198816 0.0016552236 -9.2855248 0 636200 -9.2855262 -9.2855262 0.034351254 0.0044368014 0.031746727 0.066870233 -9.2855262 0 636300 -9.2855262 -9.2855262 0.00028844128 0.00035944074 0.0005155964 -9.7132966e-06 -9.2855262 0 636400 -9.2855262 -9.2855262 -1.0889482e-05 1.7015977e-05 -4.1810258e-06 -4.5503397e-05 -9.2855262 0 Loop time of 1.47554 on 1 procs for 646 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28478807794 -9.28552623798 -9.28552623798 Force two-norm initial, final = 0.093245 2.70585e-07 Force max component initial, final = 0.0908908 1.20543e-07 Final line search alpha, max atom move = 1 1.20543e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3749 | 1.3749 | 0.0 | 93.18 Neigh | 0.018268 | 0.018268 | 0.018268 | 0.0 | 1.24 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 1.19 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.06406 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 40 Dangerous builds = 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 : 636400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636400 -9.2909322 -9.2909322 -10.225532 -4.2309419 2.4921913 -28.937847 -9.2909322 0 636500 -9.2914339 -9.2914339 0.84564639 1.4685881 0.99864797 0.069703146 -9.2914339 0 636600 -9.2914456 -9.2914456 -0.22229504 -0.063018046 0.0081607373 -0.61202783 -9.2914456 0 636700 -9.2914507 -9.2914507 -0.31966055 -0.28178097 -0.5261097 -0.15109098 -9.2914507 0 636800 -9.2914567 -9.2914567 0.27870947 0.28765806 0.29823848 0.25023186 -9.2914567 0 636900 -9.2914571 -9.2914571 -0.0022288666 -0.0029700012 -0.0014637289 -0.0022528696 -9.2914571 0 637000 -9.2914571 -9.2914571 -0.00090258289 -0.0013956106 -0.00065099131 -0.00066114671 -9.2914571 0 637065 -9.2914571 -9.2914571 1.3228084e-05 -9.5419543e-06 2.9987006e-05 1.9239202e-05 -9.2914571 0 Loop time of 1.60375 on 1 procs for 665 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29093219055 -9.2914571393 -9.2914571393 Force two-norm initial, final = 0.0795475 1.67576e-07 Force max component initial, final = 0.0766124 7.93527e-08 Final line search alpha, max atom move = 1 7.93527e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4958 | 1.4958 | 1.4958 | 0.0 | 93.27 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 1.17 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 1.12 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.07028 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 637065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637065 -9.2952115 -9.2952115 -7.073784 -5.773935 4.0948542 -19.542271 -9.2952115 0 637100 -9.2954489 -9.2954489 -0.55917941 -0.77407252 0.20273921 -1.1062049 -9.2954489 0 637200 -9.2954596 -9.2954596 -0.32947565 0.52976988 -0.56387129 -0.95432553 -9.2954596 0 637300 -9.2954656 -9.2954656 -0.07035118 -0.18908994 -0.049508246 0.027544648 -9.2954656 0 637400 -9.2954656 -9.2954656 -0.00044112921 0.028142699 -0.044671424 0.015205338 -9.2954656 0 637500 -9.2954656 -9.2954656 -0.00023554287 0.0017215116 -0.00090712633 -0.0015210139 -9.2954656 0 637600 -9.2954656 -9.2954656 0.00066930267 -0.00060200431 0.0026662162 -5.6303927e-05 -9.2954656 0 637700 -9.2954656 -9.2954656 0.00033182319 0.00075746216 2.0553407e-05 0.000217454 -9.2954656 0 637734 -9.2954656 -9.2954656 8.8332312e-05 8.5589892e-05 -3.2282045e-05 0.00021168909 -9.2954656 0 Loop time of 2.1552 on 1 procs for 669 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29521152525 -9.29546563095 -9.29546563095 Force two-norm initial, final = 0.0562216 6.26481e-07 Force max component initial, final = 0.0517159 5.60254e-07 Final line search alpha, max atom move = 1 5.60254e-07 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 94.17 Neigh | 0.0071261 | 0.0071261 | 0.0071261 | 0.0 | 0.33 Comm | 0.046106 | 0.046106 | 0.046106 | 0.0 | 2.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.03 Other | | 0.07165 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 637734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637734 -9.2969226 -9.2969226 -2.7813184 -6.9277518 5.8552509 -7.2714542 -9.2969226 0 637800 -9.2969561 -9.2969561 -0.2676455 -0.52099018 0.20889288 -0.49083921 -9.2969561 0 637900 -9.2969563 -9.2969563 -0.01403034 0.0035533812 -0.048087271 0.0024428701 -9.2969563 0 638000 -9.2969563 -9.2969563 -0.00012470053 0.00011169087 -6.4803186e-05 -0.00042098927 -9.2969563 0 638023 -9.2969563 -9.2969563 6.9986189e-05 0.00016826092 -3.2694171e-05 7.4391815e-05 -9.2969563 0 Loop time of 1.04817 on 1 procs for 289 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2969226007 -9.29695631245 -9.29695631245 Force two-norm initial, final = 0.0310635 5.76681e-07 Force max component initial, final = 0.019237 4.45162e-07 Final line search alpha, max atom move = 1 4.45162e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99698 | 0.99698 | 0.99698 | 0.0 | 95.12 Neigh | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.16 Comm | 0.0079362 | 0.0079362 | 0.0079362 | 0.0 | 0.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.03 Other | | 0.04124 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638023 -9.2959794 -9.2959794 1.731042 -7.359723 7.2396857 5.3131633 -9.2959794 0 638100 -9.2959992 -9.2959992 -0.0024950441 0.0082549323 -0.22270443 0.20696437 -9.2959992 0 638200 -9.2959993 -9.2959993 -0.0042155353 -0.0057421176 -0.0036540349 -0.0032504535 -9.2959993 0 638300 -9.2959993 -9.2959993 -0.0076425442 -0.00086075853 -0.010806373 -0.011260501 -9.2959993 0 638400 -9.2959993 -9.2959993 -0.0010080638 -0.0009344921 -0.0012834605 -0.00080623864 -9.2959993 0 638500 -9.2959993 -9.2959993 9.7087383e-07 1.3881505e-05 1.734824e-06 -1.2703707e-05 -9.2959993 0 638600 -9.2959993 -9.2959993 1.6721661e-05 1.5429313e-05 2.5690956e-06 3.2166575e-05 -9.2959993 0 638700 -9.2959993 -9.2959993 -2.3210994e-07 -4.2112372e-07 -2.3155266e-07 -4.3653429e-08 -9.2959993 0 638800 -9.2959993 -9.2959993 1.7055975e-08 2.2129051e-09 3.522728e-08 1.3727741e-08 -9.2959993 0 638888 -9.2959993 -9.2959993 1.0558674e-08 2.077646e-08 5.2038663e-09 5.6956961e-09 -9.2959993 0 Loop time of 2.27607 on 1 procs for 865 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29597939309 -9.29599929177 -9.29599929177 Force two-norm initial, final = 0.030881 5.88924e-11 Force max component initial, final = 0.0194685 5.49744e-11 Final line search alpha, max atom move = 1 5.49744e-11 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.176 | 2.176 | 2.176 | 0.0 | 95.60 Neigh | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.04 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 1.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.04 Other | | 0.07449 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638888 -9.2931269 -9.2931269 5.5851588 -6.3005676 7.8812804 15.174764 -9.2931269 0 638900 -9.2932301 -9.2932301 2.6607749 0.94169717 3.1129613 3.9276662 -9.2932301 0 639000 -9.2932535 -9.2932535 -0.054301837 -0.045395992 -0.06088309 -0.056626431 -9.2932535 0 639100 -9.2932537 -9.2932537 -0.060819416 -0.058249968 -0.067558362 -0.056649919 -9.2932537 0 639200 -9.293254 -9.293254 -0.069816905 -0.077409582 -0.067053959 -0.064987175 -9.293254 0 639300 -9.2932546 -9.2932546 -0.0057215462 0.099448564 -0.026074321 -0.090538882 -9.2932546 0 639400 -9.2932549 -9.2932549 -0.00052154266 0.041769273 -0.074077817 0.030743917 -9.2932549 0 639500 -9.293255 -9.293255 -0.013810961 0.037688407 -0.097845918 0.018724628 -9.293255 0 639600 -9.2932552 -9.2932552 -0.013286015 -0.01753038 0.00013815156 -0.022465817 -9.2932552 0 639700 -9.2932552 -9.2932552 -0.0013460217 -0.0035467272 0.0039918174 -0.0044831553 -9.2932552 0 639800 -9.2932552 -9.2932552 -0.0022860173 -0.0024231137 0.0017883044 -0.0062232427 -9.2932552 0 639857 -9.2932552 -9.2932552 0.00025579252 0.00013836679 0.00010136115 0.00052764961 -9.2932552 0 Loop time of 2.52659 on 1 procs for 969 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29312694651 -9.29325523904 -9.29325523904 Force two-norm initial, final = 0.0490663 1.55978e-06 Force max component initial, final = 0.0401439 1.3958e-06 Final line search alpha, max atom move = 1 1.3958e-06 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3993 | 2.3993 | 2.3993 | 0.0 | 94.96 Neigh | 0.0051861 | 0.0051861 | 0.0051861 | 0.0 | 0.21 Comm | 0.026484 | 0.026484 | 0.026484 | 0.0 | 1.05 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.09444 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 639857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639857 -9.2893672 -9.2893672 7.248237 -6.4958193 7.7160205 20.52451 -9.2893672 0 639900 -9.2895913 -9.2895913 -3.2103083 -2.447235 -2.7250713 -4.4586185 -9.2895913 0 640000 -9.2896046 -9.2896046 0.022763275 0.014758921 0.44681589 -0.39328498 -9.2896046 0 640100 -9.2896054 -9.2896054 -0.025627314 0.064906027 -0.16327091 0.021482941 -9.2896054 0 640200 -9.2896061 -9.2896061 0.10707204 0.011926119 0.1811097 0.12818029 -9.2896061 0 640300 -9.2896067 -9.2896067 0.00037983389 0.00077090793 0.00020246112 0.00016613263 -9.2896067 0 640400 -9.2896067 -9.2896067 2.1644433e-05 -3.561444e-05 5.9178344e-05 4.1369395e-05 -9.2896067 0 640500 -9.2896067 -9.2896067 2.0432474e-06 1.2993743e-06 -7.5987581e-07 5.5902437e-06 -9.2896067 0 640573 -9.2896067 -9.2896067 1.1730341e-09 5.8107447e-09 1.1946682e-08 -1.4238325e-08 -9.2896067 0 Loop time of 1.84431 on 1 procs for 716 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2893671829 -9.28960674136 -9.28960674136 Force two-norm initial, final = 0.0617425 3.60781e-10 Force max component initial, final = 0.0543069 7.19623e-11 Final line search alpha, max atom move = 0.5 3.59812e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7023 | 1.7023 | 1.7023 | 0.0 | 92.30 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 1.41 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 1.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.09491 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 640573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640573 -9.2854777 -9.2854777 7.7687008 -5.5464071 6.9318648 21.920645 -9.2854777 0 640600 -9.285705 -9.285705 0.95723862 1.2254293 0.39582328 1.2504633 -9.285705 0 640700 -9.2857278 -9.2857278 -0.12549034 -0.085204612 -0.16100614 -0.13026027 -9.2857278 0 640800 -9.285728 -9.285728 -0.10867972 -0.077257857 -0.024540683 -0.22424062 -9.285728 0 640900 -9.285728 -9.285728 -0.0010707165 -0.0096533766 0.015176148 -0.0087349205 -9.285728 0 641000 -9.285728 -9.285728 -6.7256797e-05 -0.00037699139 -0.00035017425 0.00052539525 -9.285728 0 641100 -9.285728 -9.285728 1.5905165e-05 1.7926543e-05 5.8031733e-05 -2.8242782e-05 -9.285728 0 641193 -9.285728 -9.285728 7.8285876e-07 -1.5632335e-06 6.3527945e-06 -2.4409847e-06 -9.285728 0 Loop time of 2.24617 on 1 procs for 620 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 = -9.28547773417 -9.28572799524 -9.28572799524 Force two-norm initial, final = 0.0639305 1.85583e-08 Force max component initial, final = 0.0580177 1.68173e-08 Final line search alpha, max atom move = 1 1.68173e-08 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1377 | 2.1377 | 2.1377 | 0.0 | 95.17 Neigh | 0.0057001 | 0.0057001 | 0.0057001 | 0.0 | 0.25 Comm | 0.030911 | 0.030911 | 0.030911 | 0.0 | 1.38 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.03 Other | | 0.07106 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 641193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641193 -9.2818713 -9.2818713 7.3106341 -4.555948 5.8752654 20.612585 -9.2818713 0 641200 -9.2820189 -9.2820189 1.3503932 -0.81997272 3.0142418 1.8569104 -9.2820189 0 641300 -9.2820893 -9.2820893 -0.028356491 0.13433009 0.045120575 -0.26452014 -9.2820893 0 641400 -9.2820898 -9.2820898 -0.029728967 -0.05485741 0.038947825 -0.073277316 -9.2820898 0 641500 -9.2820899 -9.2820899 0.085749235 0.010969875 0.082016378 0.16426145 -9.2820899 0 641600 -9.28209 -9.28209 -0.026446097 -0.042923592 0.033333452 -0.069748152 -9.28209 0 641700 -9.28209 -9.28209 0.0028853294 0.0042844422 0.0016795191 0.0026920268 -9.28209 0 641711 -9.28209 -9.28209 6.4702381e-05 -0.00035933601 0.00015128899 0.00040215417 -9.28209 0 Loop time of 1.83822 on 1 procs for 518 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 = -9.28187129915 -9.28209004471 -9.28209004471 Force two-norm initial, final = 0.0592636 1.81711e-06 Force max component initial, final = 0.054571 1.06464e-06 Final line search alpha, max atom move = 1 1.06464e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 93.49 Neigh | 0.0037558 | 0.0037558 | 0.0037558 | 0.0 | 0.20 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.82 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.03 Other | | 0.1001 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641711 -9.2788259 -9.2788259 5.914796 -4.09786 4.3893633 17.452885 -9.2788259 0 641800 -9.278981 -9.278981 -0.43584382 -1.1156046 -0.16579322 -0.026133638 -9.278981 0 641900 -9.2789823 -9.2789823 0.032313806 0.057525002 -0.031485569 0.070901985 -9.2789823 0 642000 -9.2789824 -9.2789824 0.028711803 0.039069256 0.066605338 -0.019539187 -9.2789824 0 642100 -9.2789824 -9.2789824 -0.012066127 -0.036578673 -0.0053944438 0.0057747364 -9.2789824 0 642200 -9.2789824 -9.2789824 0.0086355719 0.014596634 0.0069491074 0.0043609746 -9.2789824 0 642300 -9.2789824 -9.2789824 -0.00020832893 -0.00012328916 -0.00027466239 -0.00022703523 -9.2789824 0 642400 -9.2789824 -9.2789824 0.00025423611 -1.8530971e-05 -9.1262417e-05 0.00087250173 -9.2789824 0 642437 -9.2789824 -9.2789824 -1.2649273e-05 -1.0240891e-05 -8.6646826e-06 -1.9042245e-05 -9.2789824 0 Loop time of 1.89253 on 1 procs for 726 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27882589434 -9.27898241892 -9.27898241892 Force two-norm initial, final = 0.0499242 7.58841e-08 Force max component initial, final = 0.0462183 5.04252e-08 Final line search alpha, max atom move = 0.5 2.52126e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7745 | 1.7745 | 1.7745 | 0.0 | 93.76 Neigh | 0.0054932 | 0.0054932 | 0.0054932 | 0.0 | 0.29 Comm | 0.036245 | 0.036245 | 0.036245 | 0.0 | 1.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.07543 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642437 -9.2764792 -9.2764792 4.4908131 -2.7560559 2.7737791 13.454716 -9.2764792 0 642500 -9.2765674 -9.2765674 -0.13195165 -0.074907029 -0.42058031 0.099632376 -9.2765674 0 642600 -9.2765721 -9.2765721 -0.023550551 0.02234041 -0.071602939 -0.021389125 -9.2765721 0 642700 -9.2765723 -9.2765723 0.046923615 0.054938449 0.058493265 0.027339132 -9.2765723 0 642800 -9.2765724 -9.2765724 0.0010847491 0.023669746 -0.013114888 -0.0073006098 -9.2765724 0 642900 -9.2765724 -9.2765724 0.0068100692 0.0060483821 0.0071716467 0.0072101787 -9.2765724 0 643000 -9.2765724 -9.2765724 0.0073048096 0.0057563639 0.004426448 0.011731617 -9.2765724 0 643100 -9.2765724 -9.2765724 0.0011641996 0.00074154191 0.00099363883 0.0017574179 -9.2765724 0 643143 -9.2765724 -9.2765724 -3.863923e-06 1.1822418e-06 -1.1218684e-05 -1.5553264e-06 -9.2765724 0 Loop time of 1.8354 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27647915486 -9.2765723795 -9.2765723795 Force two-norm initial, final = 0.0379192 5.1859e-07 Force max component initial, final = 0.0356385 9.52311e-08 Final line search alpha, max atom move = 0.5 4.76156e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 94.14 Neigh | 0.0049949 | 0.0049949 | 0.0049949 | 0.0 | 0.27 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 1.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.04 Other | | 0.08215 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643143 -9.2748881 -9.2748881 3.5392841 -1.2583672 2.6476577 9.2285618 -9.2748881 0 643200 -9.2749296 -9.2749296 0.29465956 0.24975617 -0.18580281 0.82002534 -9.2749296 0 643300 -9.2749318 -9.2749318 -0.014220951 -0.02482223 0.26556912 -0.28340974 -9.2749318 0 643400 -9.2749321 -9.2749321 0.036247435 0.055324157 -0.028344581 0.08176273 -9.2749321 0 643500 -9.2749322 -9.2749322 0.020824972 -0.0041167528 0.077094248 -0.01050258 -9.2749322 0 643600 -9.2749322 -9.2749322 -0.0034995567 -0.013950529 0.0094679088 -0.0060160501 -9.2749322 0 643700 -9.2749322 -9.2749322 0.0027041327 -0.0015870764 0.0018756874 0.0078237872 -9.2749322 0 643800 -9.2749322 -9.2749322 -9.978079e-05 -0.0001050785 -0.00014991901 -4.4344862e-05 -9.2749322 0 643849 -9.2749322 -9.2749322 1.043224e-07 3.3015864e-07 2.6641352e-07 -2.8360496e-07 -9.2749322 0 Loop time of 1.71848 on 1 procs for 706 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27488809183 -9.27493222391 -9.27493222391 Force two-norm initial, final = 0.026193 7.52173e-08 Force max component initial, final = 0.0244487 1.47216e-08 Final line search alpha, max atom move = 0.5 7.3608e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 94.94 Neigh | 0.0042372 | 0.0042372 | 0.0042372 | 0.0 | 0.25 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 1.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.04 Other | | 0.06211 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643849 -9.2740812 -9.2740812 1.5951377 -0.79373238 1.0998219 4.4793237 -9.2740812 0 643900 -9.2740915 -9.2740915 -0.017810012 -0.024711561 -0.0054265296 -0.023291944 -9.2740915 0 644000 -9.2740917 -9.2740917 0.00051627359 -1.4568973e-05 -0.00050601135 0.0020694011 -9.2740917 0 644100 -9.2740917 -9.2740917 -0.0032209454 -0.004838101 -0.0048940806 6.9345321e-05 -9.2740917 0 644200 -9.2740917 -9.2740917 -0.00032613668 -0.00052875907 0.00012994701 -0.000579598 -9.2740917 0 644300 -9.2740917 -9.2740917 0.00028047183 5.8793735e-05 0.0005327942 0.00024982757 -9.2740917 0 644400 -9.2740917 -9.2740917 -1.8776473e-06 1.5761489e-05 -7.7597621e-06 -1.3634668e-05 -9.2740917 0 644500 -9.2740917 -9.2740917 -2.1161449e-07 -3.5085469e-07 -1.2880675e-07 -1.5518201e-07 -9.2740917 0 644546 -9.2740917 -9.2740917 9.0055121e-08 -1.3594691e-07 2.2207671e-07 1.8403556e-07 -9.2740917 0 Loop time of 1.84289 on 1 procs for 697 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27408123302 -9.2740916563 -9.2740916563 Force two-norm initial, final = 0.0126576 8.61816e-10 Force max component initial, final = 0.0118685 5.88451e-10 Final line search alpha, max atom move = 1 5.88451e-10 Iterations, force evaluations = 697 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 94.67 Neigh | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.08 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 1.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.04 Other | | 0.07707 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644546 -9.2741094 -9.2741094 -0.064832916 0.27395473 -0.24395293 -0.22450056 -9.2741094 0 644600 -9.2741094 -9.2741094 -0.0063084964 -0.011886516 -0.0034208646 -0.0036181089 -9.2741094 0 644700 -9.2741094 -9.2741094 -4.6615198e-05 -8.2962164e-05 0.00022750716 -0.00028439058 -9.2741094 0 644707 -9.2741094 -9.2741094 -3.1492338e-05 -0.00030009783 -0.00014773753 0.00035335834 -9.2741094 0 Loop time of 0.724934 on 1 procs for 161 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27410939074 -9.27410942335 -9.27410942335 Force two-norm initial, final = 0.00114764 1.38721e-06 Force max component initial, final = 0.000725921 9.36324e-07 Final line search alpha, max atom move = 1 9.36324e-07 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044034 | 0.0044034 | 0.0044034 | 0.0 | 0.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Other | | 0.02983 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644707 -9.2749165 -9.2749165 -1.6402887 0.90380138 -1.0970064 -4.7276609 -9.2749165 0 644800 -9.2749287 -9.2749287 -0.022938585 -0.032321993 -0.053741693 0.017247931 -9.2749287 0 644900 -9.2749288 -9.2749288 0.010846312 0.004771908 0.0057610207 0.022006006 -9.2749288 0 645000 -9.2749288 -9.2749288 1.5932481e-05 0.0042006733 -0.0031796104 -0.0009732655 -9.2749288 0 645100 -9.2749288 -9.2749288 0.0036619186 0.0052046056 0.0058591519 -7.8001747e-05 -9.2749288 0 645200 -9.2749288 -9.2749288 1.536298e-06 -1.1284422e-05 -3.1833082e-06 1.9076624e-05 -9.2749288 0 645207 -9.2749288 -9.2749288 -2.3465358e-05 -3.8351277e-05 -2.4126871e-05 -7.9179257e-06 -9.2749288 0 Loop time of 1.28919 on 1 procs for 500 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 = -9.27491650811 -9.27492879434 -9.27492879434 Force two-norm initial, final = 0.0133616 1.31039e-07 Force max component initial, final = 0.0125272 1.01614e-07 Final line search alpha, max atom move = 1 1.01614e-07 Iterations, force evaluations = 500 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 95.66 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 1.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.04 Other | | 0.04157 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645207 -9.2764991 -9.2764991 -3.4575573 1.2930336 -2.5512104 -9.1144953 -9.2764991 0 645300 -9.2765456 -9.2765456 0.02334091 -0.0082934818 0.018852329 0.059463884 -9.2765456 0 645400 -9.2765456 -9.2765456 -0.0076998995 0.0032296871 -0.0091380283 -0.017191357 -9.2765456 0 645458 -9.2765456 -9.2765456 -4.2812412e-05 -0.000245751 -0.00010793189 0.00022524565 -9.2765456 0 Loop time of 0.595369 on 1 procs for 251 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27649909265 -9.27654560542 -9.27654560542 Force two-norm initial, final = 0.0258515 1.07818e-06 Force max component initial, final = 0.0241497 6.51034e-07 Final line search alpha, max atom move = 1 6.51034e-07 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55209 | 0.55209 | 0.55209 | 0.0 | 92.73 Neigh | 0.0031404 | 0.0031404 | 0.0031404 | 0.0 | 0.53 Comm | 0.0067906 | 0.0067906 | 0.0067906 | 0.0 | 1.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.04 Other | | 0.03305 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645458 -9.2788283 -9.2788283 -4.2175004 2.6754571 -2.5344548 -12.793503 -9.2788283 0 645500 -9.2789188 -9.2789188 0.053699833 0.10028068 -0.23774644 0.29856526 -9.2789188 0 645600 -9.2789217 -9.2789217 0.059967394 0.041909477 0.045151455 0.09284125 -9.2789217 0 645700 -9.2789218 -9.2789218 -0.012671585 -0.014430154 -0.012149183 -0.011435418 -9.2789218 0 645800 -9.2789218 -9.2789218 0.036153512 0.04224754 0.032799379 0.033413618 -9.2789218 0 645900 -9.2789218 -9.2789218 -0.0015684308 -0.0029134431 0.00021602616 -0.0020078754 -9.2789218 0 646000 -9.2789218 -9.2789218 -0.00047709269 0.00011824216 -0.00097715841 -0.00057236183 -9.2789218 0 646043 -9.2789218 -9.2789218 6.0704702e-05 -8.2514558e-06 0.00014859663 4.1768935e-05 -9.2789218 0 Loop time of 1.35482 on 1 procs for 585 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27882825934 -9.2789218049 -9.2789218049 Force two-norm initial, final = 0.0360412 4.2494e-07 Force max component initial, final = 0.0338928 3.93599e-07 Final line search alpha, max atom move = 1 3.93599e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 93.63 Neigh | 0.0050814 | 0.0050814 | 0.0050814 | 0.0 | 0.38 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 2.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.04731 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646043 -9.2818494 -9.2818494 -4.7880627 4.6204425 -3.7179615 -15.266669 -9.2818494 0 646100 -9.2819905 -9.2819905 0.045738734 0.028164261 0.063395644 0.045656297 -9.2819905 0 646200 -9.2819931 -9.2819931 0.063489409 0.071492386 0.069838714 0.049137127 -9.2819931 0 646300 -9.2819932 -9.2819932 0.010247504 0.019224156 0.019009172 -0.0074908153 -9.2819932 0 646400 -9.2819932 -9.2819932 0.024476324 0.019084983 0.0027195351 0.051624453 -9.2819932 0 646500 -9.2819932 -9.2819932 -0.0047227216 0.0033321275 -0.0083686053 -0.0091316869 -9.2819932 0 646600 -9.2819932 -9.2819932 0.0011178138 0.0024977597 -0.0017490763 0.0026047579 -9.2819932 0 646700 -9.2819932 -9.2819932 -0.00042069349 0.0011277363 -0.00097105965 -0.0014187571 -9.2819932 0 646713 -9.2819932 -9.2819932 0.00061507758 0.0011141689 -0.00037811108 0.0011091749 -9.2819932 0 Loop time of 1.82757 on 1 procs for 670 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2818493938 -9.28199320974 -9.28199320974 Force two-norm initial, final = 0.0443579 4.48262e-06 Force max component initial, final = 0.0404375 2.95026e-06 Final line search alpha, max atom move = 1 2.95026e-06 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7011 | 1.7011 | 1.7011 | 0.0 | 93.08 Neigh | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 0.30 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 1.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.04 Other | | 0.1017 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646713 -9.2853802 -9.2853802 -6.5548413 4.1294032 -5.2157846 -18.578143 -9.2853802 0 646800 -9.2855874 -9.2855874 -0.18894491 0.30593953 -0.28427348 -0.58850079 -9.2855874 0 646900 -9.2855899 -9.2855899 0.087537931 -0.1269472 0.036534916 0.35302608 -9.2855899 0 647000 -9.2855905 -9.2855905 0.2249117 0.25686982 0.14202074 0.27584455 -9.2855905 0 647100 -9.2855917 -9.2855917 -0.043401487 -0.11257544 -0.13781091 0.12018189 -9.2855917 0 647200 -9.2855917 -9.2855917 -0.0089141986 -0.0044288527 -0.0010254881 -0.021288255 -9.2855917 0 647300 -9.2855917 -9.2855917 -0.00077710431 0.00097482417 -0.0013124107 -0.0019937264 -9.2855917 0 647400 -9.2855917 -9.2855917 -0.00036613378 -0.00052697199 -0.00025408222 -0.00031734715 -9.2855917 0 647500 -9.2855917 -9.2855917 -3.5759174e-05 8.7744256e-07 -1.360223e-05 -9.4552734e-05 -9.2855917 0 647546 -9.2855917 -9.2855917 -5.7114644e-05 4.2835423e-05 -0.00016780918 -4.6370177e-05 -9.2855917 0 Loop time of 2.01819 on 1 procs for 833 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28538017863 -9.28559174567 -9.28559174567 Force two-norm initial, final = 0.0533767 4.83795e-07 Force max component initial, final = 0.0491986 4.44284e-07 Final line search alpha, max atom move = 1 4.44284e-07 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 94.11 Neigh | 0.008168 | 0.008168 | 0.008168 | 0.0 | 0.40 Comm | 0.039313 | 0.039313 | 0.039313 | 0.0 | 1.95 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.04 Other | | 0.07026 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 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 : 647546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647546 -9.2892121 -9.2892121 -6.893723 4.9454032 -6.1051093 -19.521463 -9.2892121 0 647600 -9.2894378 -9.2894378 0.35111225 0.19780321 1.2378338 -0.38230024 -9.2894378 0 647700 -9.2894424 -9.2894424 -0.16814925 -0.19954288 -0.37997205 0.075067194 -9.2894424 0 647800 -9.2894427 -9.2894427 -0.029255841 -0.028008576 -0.013191087 -0.046567859 -9.2894427 0 647900 -9.2894427 -9.2894427 1.303566e-05 9.0279593e-05 4.2085817e-05 -9.3258431e-05 -9.2894427 0 648000 -9.2894427 -9.2894427 -0.00018979838 0.0008646684 -0.0017089234 0.00027485987 -9.2894427 0 648100 -9.2894427 -9.2894427 0.00050339249 0.0019911586 0.00092617593 -0.0014071571 -9.2894427 0 648200 -9.2894427 -9.2894427 -0.00041542203 -0.00088111721 -3.8882505e-05 -0.00032626637 -9.2894427 0 648300 -9.2894427 -9.2894427 4.4648048e-05 -0.00013761222 0.00025200221 1.955416e-05 -9.2894427 0 648400 -9.2894427 -9.2894427 4.8044382e-05 4.4459141e-05 2.6590909e-05 7.3083097e-05 -9.2894427 0 648500 -9.2894427 -9.2894427 1.3899341e-05 -2.6643461e-05 5.6565706e-05 1.1775778e-05 -9.2894427 0 648527 -9.2894427 -9.2894427 -6.7129693e-06 -6.3027643e-06 -4.9936799e-06 -8.8424637e-06 -9.2894427 0 Loop time of 3.05074 on 1 procs for 981 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 = -9.28921209866 -9.28944268312 -9.28944268312 Force two-norm initial, final = 0.0568837 3.80963e-08 Force max component initial, final = 0.0516815 2.3411e-08 Final line search alpha, max atom move = 1 2.3411e-08 Iterations, force evaluations = 981 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8365 | 2.8365 | 2.8365 | 0.0 | 92.98 Neigh | 0.01774 | 0.01774 | 0.01774 | 0.0 | 0.58 Comm | 0.069547 | 0.069547 | 0.069547 | 0.0 | 2.28 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.013789 | 0.013789 | 0.013789 | 0.0 | 0.45 Other | | 0.1129 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 648527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648527 -9.2927912 -9.2927912 -6.3197411 5.7961312 -6.7801138 -17.975241 -9.2927912 0 648600 -9.2929912 -9.2929912 -0.14057933 0.24744978 -0.25212967 -0.4170581 -9.2929912 0 648700 -9.2929954 -9.2929954 0.0058765167 -0.092494415 0.050421183 0.059702782 -9.2929954 0 648800 -9.2929957 -9.2929957 -0.057450449 -0.10809043 -0.057564199 -0.0066967216 -9.2929957 0 648900 -9.2929957 -9.2929957 -0.00069508461 0.00041362596 -0.027989119 0.025490239 -9.2929957 0 649000 -9.2929958 -9.2929958 0.0065508178 0.019149647 0.011388442 -0.010885636 -9.2929958 0 649100 -9.2929958 -9.2929958 -0.0055040965 -0.0086361274 -0.0045662507 -0.0033099115 -9.2929958 0 649200 -9.2929958 -9.2929958 0.0048106428 0.0023235339 0.0051680127 0.0069403816 -9.2929958 0 649300 -9.2929958 -9.2929958 -1.9977874e-05 -1.5058724e-05 4.2054127e-05 -8.6929024e-05 -9.2929958 0 649303 -9.2929958 -9.2929958 0.00011559898 9.8021871e-05 0.00032939181 -8.0616751e-05 -9.2929958 0 Loop time of 2.13837 on 1 procs for 776 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29279124118 -9.29299575818 -9.29299575818 Force two-norm initial, final = 0.0541741 9.4417e-07 Force max component initial, final = 0.0475747 8.71679e-07 Final line search alpha, max atom move = 1 8.71679e-07 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0143 | 2.0143 | 2.0143 | 0.0 | 94.20 Neigh | 0.0044334 | 0.0044334 | 0.0044334 | 0.0 | 0.21 Comm | 0.032979 | 0.032979 | 0.032979 | 0.0 | 1.54 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.04 Other | | 0.08566 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649303 -9.2954718 -9.2954718 -4.8741728 5.7128596 -7.1374517 -13.197926 -9.2954718 0 649400 -9.2955785 -9.2955785 0.084904851 0.22283098 0.16226203 -0.13037845 -9.2955785 0 649500 -9.29558 -9.29558 -0.028287168 -0.02958357 -0.033194047 -0.022083888 -9.29558 0 649600 -9.29558 -9.29558 -0.0046489922 -0.0052988142 -0.0066518069 -0.0019963554 -9.29558 0 649700 -9.2955801 -9.2955801 0.0015992103 -0.0060833047 0.004447326 0.0064336097 -9.2955801 0 649800 -9.2955801 -9.2955801 -1.5695843e-05 -5.4829124e-05 3.01677e-05 -2.2426105e-05 -9.2955801 0 649900 -9.2955801 -9.2955801 -7.1195661e-06 -2.3018527e-05 1.1113818e-05 -9.4539893e-06 -9.2955801 0 650000 -9.2955801 -9.2955801 -2.5064533e-06 -1.8099757e-06 -2.3795097e-06 -3.3298747e-06 -9.2955801 0 650009 -9.2955801 -9.2955801 1.3696022e-09 2.1536234e-09 5.0625952e-10 1.4489238e-09 -9.2955801 0 Loop time of 1.81626 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 = -9.29547177877 -9.29558005575 -9.29558005575 Force two-norm initial, final = 0.04321 6.90525e-10 Force max component initial, final = 0.0349212 1.79178e-10 Final line search alpha, max atom move = 0.5 8.95892e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7286 | 1.7286 | 1.7286 | 0.0 | 95.17 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.21 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 1.09 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.04 Other | | 0.06299 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650009 -9.2962917 -9.2962917 -0.61006855 7.3456727 -6.0879728 -3.0879055 -9.2962917 0 650100 -9.2963022 -9.2963022 -0.039323298 -0.031368187 -0.036725127 -0.04987658 -9.2963022 0 650200 -9.2963023 -9.2963023 -0.07254876 -0.075563647 -0.11264093 -0.029441707 -9.2963023 0 650300 -9.2963023 -9.2963023 -0.013924665 -0.015798449 -0.01608473 -0.0098908162 -9.2963023 0 650400 -9.2963024 -9.2963024 0.00022666316 0.00020192168 -0.00026817345 0.00074624126 -9.2963024 0 650500 -9.2963024 -9.2963024 5.2712879e-06 -0.00055275365 0.00094173281 -0.00037316529 -9.2963024 0 650600 -9.2963024 -9.2963024 0.00052481666 0.00098287939 -0.00042903644 0.001020607 -9.2963024 0 650657 -9.2963024 -9.2963024 5.4035225e-05 0.00026816699 0.00037138279 -0.0004774441 -9.2963024 0 Loop time of 1.504 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2962916572 -9.29630235813 -9.29630235813 Force two-norm initial, final = 0.0266231 1.94718e-06 Force max component initial, final = 0.0194328 1.26311e-06 Final line search alpha, max atom move = 1 1.26311e-06 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 94.73 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.05937 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 650657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650657 -9.2945254 -9.2945254 3.3958654 7.1229698 -5.9378326 9.0024589 -9.2945254 0 650700 -9.2945713 -9.2945713 -0.093230968 -0.044093545 -0.31715465 0.081555289 -9.2945713 0 650800 -9.2945732 -9.2945732 0.13145763 0.33262539 0.051871486 0.0098760167 -9.2945732 0 650900 -9.2945733 -9.2945733 -0.0018338207 -0.023853105 0.012228131 0.0061235124 -9.2945733 0 651000 -9.2945733 -9.2945733 -0.0025921222 0.0016143543 -0.011221658 0.0018309374 -9.2945733 0 651100 -9.2945733 -9.2945733 0.00082786075 -0.0038531539 -0.0019535885 0.0082903246 -9.2945733 0 651200 -9.2945733 -9.2945733 -0.00011865014 -0.00023555375 -0.00024329334 0.00012289666 -9.2945733 0 651221 -9.2945733 -9.2945733 9.0867791e-05 6.6224907e-05 7.1570508e-05 0.00013480796 -9.2945733 0 Loop time of 1.49855 on 1 procs for 564 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29452540272 -9.29457332154 -9.29457332154 Force two-norm initial, final = 0.0346184 4.87865e-07 Force max component initial, final = 0.0238152 3.56613e-07 Final line search alpha, max atom move = 1 3.56613e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 94.89 Neigh | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.07 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 1.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.04 Other | | 0.05921 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651221 -9.2901038 -9.2901038 8.3939661 6.6196221 -4.7006488 23.262925 -9.2901038 0 651300 -9.2903873 -9.2903873 -0.18432586 0.20833285 -0.28035135 -0.48095909 -9.2903873 0 651400 -9.2903934 -9.2903934 -0.071155099 0.066100372 -0.089613226 -0.18995244 -9.2903934 0 651500 -9.2903939 -9.2903939 0.02964533 -0.024780918 -0.044164812 0.15788172 -9.2903939 0 651600 -9.290394 -9.290394 -0.0066830502 -0.0027443611 -0.0084821573 -0.0088226322 -9.290394 0 651700 -9.290394 -9.290394 -0.025814082 -0.036612943 -0.019071379 -0.021757923 -9.290394 0 651800 -9.2903941 -9.2903941 0.0043974198 0.015023715 0.0048185383 -0.0066499936 -9.2903941 0 651900 -9.2903941 -9.2903941 0.0027763455 0.00048016371 -0.0010900908 0.0089389635 -9.2903941 0 652000 -9.2903941 -9.2903941 0.0010774034 0.0011890974 0.0011731572 0.0008699556 -9.2903941 0 652097 -9.2903941 -9.2903941 0.0001780785 -0.00021698249 -0.00024789562 0.0009991136 -9.2903941 0 Loop time of 2.07149 on 1 procs for 876 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29010381502 -9.29039405597 -9.29039405597 Force two-norm initial, final = 0.0666706 2.78712e-06 Force max component initial, final = 0.0615474 2.64322e-06 Final line search alpha, max atom move = 1 2.64322e-06 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9603 | 1.9603 | 1.9603 | 0.0 | 94.63 Neigh | 0.0094478 | 0.0094478 | 0.0094478 | 0.0 | 0.46 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 1.18 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.07623 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 652097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652097 -9.2838245 -9.2838245 11.77096 4.0663379 -3.1039522 34.350495 -9.2838245 0 652100 -9.2838729 -9.2838729 10.085957 4.9551646 5.6039773 19.698729 -9.2838729 0 652200 -9.2844311 -9.2844311 -0.066864762 -0.067793448 -0.034329919 -0.09847092 -9.2844311 0 652300 -9.2844316 -9.2844316 -0.079815368 -0.18528241 -0.092825707 0.038662012 -9.2844316 0 652400 -9.2844317 -9.2844317 -0.016843369 0.0048810924 -0.063377132 0.0079659323 -9.2844317 0 652500 -9.2844318 -9.2844318 0.00049026828 -0.0014372282 0.017329172 -0.014421139 -9.2844318 0 652600 -9.2844318 -9.2844318 -0.0012279779 0.0029417057 -0.001671391 -0.0049542482 -9.2844318 0 652700 -9.2844318 -9.2844318 -0.0001020165 -0.00010832052 0.00010864568 -0.00030637465 -9.2844318 0 652702 -9.2844318 -9.2844318 0.00093778374 0.0012090406 -2.3014788e-05 0.0016273254 -9.2844318 0 Loop time of 1.92035 on 1 procs for 605 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28382447087 -9.28443178037 -9.28443178037 Force two-norm initial, final = 0.0942509 5.43254e-06 Force max component initial, final = 0.0909105 4.30635e-06 Final line search alpha, max atom move = 1 4.30635e-06 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.822 | 1.822 | 1.822 | 0.0 | 94.88 Neigh | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.78 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.06517 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652702 -9.2766545 -9.2766545 14.452423 2.3060089 -1.6473298 42.69859 -9.2766545 0 652800 -9.2775245 -9.2775245 -0.25547276 -0.1858462 -0.4452883 -0.13528378 -9.2775245 0 652900 -9.2775255 -9.2775255 0.13032936 0.19026444 -0.084281877 0.28500553 -9.2775255 0 653000 -9.2775256 -9.2775256 0.012322445 0.015275978 -0.023696098 0.045387454 -9.2775256 0 653100 -9.2775256 -9.2775256 0.013751378 -0.00039537895 0.029203888 0.012445625 -9.2775256 0 653200 -9.2775256 -9.2775256 0.00014699221 0.00018592278 0.00011413814 0.00014091571 -9.2775256 0 653300 -9.2775256 -9.2775256 7.7030103e-05 0.00020279537 -0.00014629947 0.0001745944 -9.2775256 0 653400 -9.2775256 -9.2775256 1.6432668e-06 2.6812463e-06 -1.1149388e-06 3.3634928e-06 -9.2775256 0 653500 -9.2775256 -9.2775256 -2.0427118e-06 1.0012278e-05 -1.0646327e-05 -5.4940857e-06 -9.2775256 0 653600 -9.2775256 -9.2775256 1.4211982e-06 1.4464961e-06 1.3563756e-06 1.4607229e-06 -9.2775256 0 653700 -9.2775256 -9.2775256 -3.7081948e-08 -1.9948743e-07 8.7124171e-08 1.1174111e-09 -9.2775256 0 653739 -9.2775256 -9.2775256 -2.0578371e-07 -1.4501284e-07 -2.5605006e-07 -2.1628823e-07 -9.2775256 0 Loop time of 2.55927 on 1 procs for 1037 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27665453509 -9.27752559184 -9.27752559184 Force two-norm initial, final = 0.11605 9.776e-10 Force max component initial, final = 0.113051 6.78269e-10 Final line search alpha, max atom move = 1 6.78269e-10 Iterations, force evaluations = 1037 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3952 | 2.3952 | 2.3952 | 0.0 | 93.59 Neigh | 0.01734 | 0.01734 | 0.01734 | 0.0 | 0.68 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 1.14 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.06 Other | | 0.1158 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 40 Dangerous builds = 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 : 653739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653739 -9.2694967 -9.2694967 16.028372 2.2973583 -0.0089899252 45.796748 -9.2694967 0 653800 -9.2704434 -9.2704434 -2.6761113 -5.6026372 -1.5214742 -0.90422237 -9.2704434 0 653900 -9.2704652 -9.2704652 -0.041641344 -0.21276406 0.15545186 -0.067611832 -9.2704652 0 654000 -9.2704655 -9.2704655 0.0087352104 0.026199234 0.057420704 -0.057414307 -9.2704655 0 654100 -9.2704657 -9.2704657 -0.058161613 -0.072500016 -0.073948851 -0.028035974 -9.2704657 0 654200 -9.2704657 -9.2704657 0.025785442 0.050784791 0.051568803 -0.024997269 -9.2704657 0 654300 -9.2704657 -9.2704657 0.0062803231 0.0035922176 0.0036665943 0.011582158 -9.2704657 0 654400 -9.2704657 -9.2704657 -0.0022762408 -0.0073901661 -0.0077620986 0.0083235425 -9.2704657 0 654500 -9.2704657 -9.2704657 0.00046148687 0.0015811142 -0.00093398154 0.000737328 -9.2704657 0 654600 -9.2704657 -9.2704657 -6.2990283e-05 -0.000105334 -7.5358189e-05 -8.2786565e-06 -9.2704657 0 654642 -9.2704657 -9.2704657 -0.00019532574 0.00017880749 -0.00083532527 7.0540569e-05 -9.2704657 0 Loop time of 2.082 on 1 procs for 903 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26949671895 -9.27046570479 -9.27046570479 Force two-norm initial, final = 0.12433 2.28452e-06 Force max component initial, final = 0.121316 2.21398e-06 Final line search alpha, max atom move = 1 2.21398e-06 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9396 | 1.9396 | 1.9396 | 0.0 | 93.16 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 0.60 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 1.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.06 Other | | 0.09144 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 654642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654642 -9.2628612 -9.2628612 14.786714 -0.15881028 -0.041366852 44.560318 -9.2628612 0 654700 -9.2637471 -9.2637471 -0.00080193355 0.020601063 0.27888544 -0.3018923 -9.2637471 0 654800 -9.2637662 -9.2637662 0.067692674 -0.010730859 0.10812317 0.10568571 -9.2637662 0 654900 -9.2637663 -9.2637663 0.037669494 0.027118288 0.044098004 0.041792189 -9.2637663 0 655000 -9.2637664 -9.2637664 0.007248495 0.018539622 0.022217032 -0.019011169 -9.2637664 0 655100 -9.2637665 -9.2637665 0.021248383 0.0036035535 0.040392667 0.01974893 -9.2637665 0 655200 -9.2637665 -9.2637665 -0.004957354 -0.0021825643 -0.0068724666 -0.0058170313 -9.2637665 0 655300 -9.2637665 -9.2637665 7.1742933e-05 0.0002077163 -6.6099525e-05 7.3612026e-05 -9.2637665 0 655348 -9.2637665 -9.2637665 -1.3491676e-07 -1.1404126e-06 -1.7693334e-07 9.1259563e-07 -9.2637665 0 Loop time of 1.89785 on 1 procs for 706 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26286117046 -9.26376650207 -9.26376650207 Force two-norm initial, final = 0.12081 1.50632e-07 Force max component initial, final = 0.118111 3.97345e-08 Final line search alpha, max atom move = 0.5 1.98672e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8088 | 1.8088 | 1.8088 | 0.0 | 95.31 Neigh | 0.009892 | 0.009892 | 0.009892 | 0.0 | 0.52 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 1.01 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.05906 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 655348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655348 -9.2569861 -9.2569861 13.74732 -1.3843878 0.62982344 41.996524 -9.2569861 0 655400 -9.2577372 -9.2577372 0.75876354 -0.35399956 1.1911526 1.4391376 -9.2577372 0 655500 -9.2577664 -9.2577664 0.028436772 0.1339525 -0.054081967 0.0054397835 -9.2577664 0 655600 -9.2577666 -9.2577666 0.0071785114 -0.010935322 0.0077270581 0.024743798 -9.2577666 0 655700 -9.2577666 -9.2577666 0.00037154753 0.0027036858 -7.2277629e-05 -0.0015167656 -9.2577666 0 655800 -9.2577666 -9.2577666 0.0022643876 0.011684484 0.0018757899 -0.0067671111 -9.2577666 0 655900 -9.2577666 -9.2577666 0.00019952388 -0.00091417525 0.0024109763 -0.00089822944 -9.2577666 0 656000 -9.2577666 -9.2577666 -1.4649999e-05 0.0002193988 -0.00017232605 -9.1022752e-05 -9.2577666 0 656054 -9.2577666 -9.2577666 -1.2816943e-06 -2.0267688e-06 -1.2703566e-06 -5.4795738e-07 -9.2577666 0 Loop time of 2.13814 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25698612305 -9.25776664574 -9.25776664574 Force two-norm initial, final = 0.113844 1.65331e-07 Force max component initial, final = 0.11138 3.48597e-08 Final line search alpha, max atom move = 0.5 1.74298e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 95.00 Neigh | 0.012864 | 0.012864 | 0.012864 | 0.0 | 0.60 Comm | 0.019663 | 0.019663 | 0.019663 | 0.0 | 0.92 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.04 Other | | 0.07346 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 656054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656054 -9.256579 -9.256579 2.3839018 0.57275835 -0.83388508 7.4128322 -9.256579 0 656100 -9.2566055 -9.2566055 0.060416084 0.19663768 0.085353462 -0.10074289 -9.2566055 0 656200 -9.2566062 -9.2566062 -0.00031363097 0.055435223 0.042855672 -0.099231788 -9.2566062 0 656300 -9.2566065 -9.2566065 -0.0060383772 -0.054546352 0.010969081 0.025462139 -9.2566065 0 656400 -9.2566065 -9.2566065 -0.0049610929 0.019676954 0.0101884 -0.044748633 -9.2566065 0 656500 -9.2566066 -9.2566066 0.0012866522 0.0010469696 0.0010495064 0.0017634806 -9.2566066 0 656600 -9.2566066 -9.2566066 -3.9112545e-05 -0.00011441812 -0.00069191101 0.00068899149 -9.2566066 0 656700 -9.2566066 -9.2566066 -0.00031401576 -0.00054641964 -0.00030186546 -9.3762173e-05 -9.2566066 0 656764 -9.2566066 -9.2566066 3.2031466e-08 -9.9694397e-08 1.6587492e-08 1.792013e-07 -9.2566066 0 Loop time of 1.68161 on 1 procs for 710 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25657895064 -9.2566065568 -9.2566065568 Force two-norm initial, final = 0.0202726 4.58194e-08 Force max component initial, final = 0.0196706 1.1008e-08 Final line search alpha, max atom move = 0.5 5.50402e-09 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 95.16 Neigh | 0.002543 | 0.002543 | 0.002543 | 0.0 | 0.15 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 1.12 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.05904 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656764 -9.2507528 -9.2507528 11.815541 -1.6061206 0.18841647 36.864326 -9.2507528 0 656800 -9.2513278 -9.2513278 -0.41896363 -0.78005474 -0.74324024 0.26640408 -9.2513278 0 656900 -9.2513649 -9.2513649 0.029850922 0.31383653 -0.15443614 -0.069847623 -9.2513649 0 657000 -9.2513651 -9.2513651 0.0057779366 0.053705771 -0.029046848 -0.0073251132 -9.2513651 0 657100 -9.2513652 -9.2513652 -0.0073976759 -0.0092203358 -0.0026325119 -0.01034018 -9.2513652 0 657200 -9.2513652 -9.2513652 2.1190228e-05 -8.3864276e-05 -0.00014974614 0.0002971811 -9.2513652 0 657270 -9.2513652 -9.2513652 -0.00014010227 -0.00016045375 -0.00012638362 -0.00013346945 -9.2513652 0 Loop time of 1.12677 on 1 procs for 506 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25075275245 -9.25136515386 -9.25136515386 Force two-norm initial, final = 0.100019 6.49682e-07 Force max component initial, final = 0.0978334 4.26067e-07 Final line search alpha, max atom move = 1 4.26067e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 94.37 Neigh | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 0.69 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 1.21 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.04135 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 657270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657270 -9.2464796 -9.2464796 9.3938356 -2.4100827 -0.12294539 30.714535 -9.2464796 0 657300 -9.2468833 -9.2468833 -0.09740872 0.10962141 0.018390573 -0.42023815 -9.2468833 0 657400 -9.2469189 -9.2469189 -0.030943838 -0.13208774 0.027307969 0.011948261 -9.2469189 0 657500 -9.2469196 -9.2469196 -0.029540906 0.073669664 -0.046344789 -0.11594759 -9.2469196 0 657600 -9.2469197 -9.2469197 -0.070435213 -0.071979746 -0.04903928 -0.090286614 -9.2469197 0 657700 -9.2469197 -9.2469197 0.005044274 0.0066492976 0.0021999048 0.0062836195 -9.2469197 0 657800 -9.2469197 -9.2469197 0.0006909081 0.0020081184 0.0005769765 -0.00051237055 -9.2469197 0 657900 -9.2469197 -9.2469197 -0.00044252505 -0.00043557514 -3.0085924e-05 -0.00086191407 -9.2469197 0 657927 -9.2469197 -9.2469197 1.7308443e-05 8.6694789e-05 8.2140486e-06 -4.2983509e-05 -9.2469197 0 Loop time of 1.62616 on 1 procs for 657 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24647964213 -9.24691973209 -9.24691973209 Force two-norm initial, final = 0.083578 2.96735e-07 Force max component initial, final = 0.0815535 2.30303e-07 Final line search alpha, max atom move = 1 2.30303e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 94.42 Neigh | 0.0061657 | 0.0061657 | 0.0061657 | 0.0 | 0.38 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 1.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.06634 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 657927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657927 -9.2429481 -9.2429481 8.2694676 -1.8202297 0.23324684 26.395386 -9.2429481 0 658000 -9.2432633 -9.2432633 0.2887255 0.26365922 0.48125386 0.12126343 -9.2432633 0 658100 -9.2432671 -9.2432671 0.011198424 0.013759895 0.00883271 0.011002667 -9.2432671 0 658200 -9.2432671 -9.2432671 0.0035103306 0.00043697628 0.010282144 -0.00018812853 -9.2432671 0 658300 -9.2432671 -9.2432671 4.8698109e-05 -0.00018197994 4.953634e-05 0.00027853793 -9.2432671 0 658342 -9.2432671 -9.2432671 -1.8107405e-06 1.3146693e-05 -2.8939647e-06 -1.5684949e-05 -9.2432671 0 Loop time of 0.87352 on 1 procs for 415 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2429481232 -9.24326709782 -9.24326709782 Force two-norm initial, final = 0.0717151 1.59027e-07 Force max component initial, final = 0.0701146 4.16642e-08 Final line search alpha, max atom move = 0.5 2.08321e-08 Iterations, force evaluations = 415 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81044 | 0.81044 | 0.81044 | 0.0 | 92.78 Neigh | 0.0060706 | 0.0060706 | 0.0060706 | 0.0 | 0.69 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 1.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.04539 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658342 -9.2401451 -9.2401451 6.5788242 -1.635724 0.20583923 21.166357 -9.2401451 0 658400 -9.2403441 -9.2403441 0.52075216 0.94277157 0.40725169 0.21223322 -9.2403441 0 658500 -9.2403496 -9.2403496 -0.05512758 -0.25920728 0.12866847 -0.034843925 -9.2403496 0 658600 -9.2403507 -9.2403507 -0.0076619798 -0.29764944 0.087702901 0.1869606 -9.2403507 0 658700 -9.2403522 -9.2403522 0.018191543 0.054654679 0.014632105 -0.014712156 -9.2403522 0 658800 -9.2403529 -9.2403529 0.00032546922 -0.0045904838 0.002251245 0.0033156464 -9.2403529 0 658900 -9.2403529 -9.2403529 -0.00043950061 -0.00040294628 -0.00089247029 -2.3085248e-05 -9.2403529 0 658936 -9.2403529 -9.2403529 0.00024696352 0.00024151427 0.00040044366 9.8932632e-05 -9.2403529 0 Loop time of 1.41857 on 1 procs for 594 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24014514733 -9.24035287991 -9.24035287991 Force two-norm initial, final = 0.0575427 1.5753e-06 Force max component initial, final = 0.0562458 1.0644e-06 Final line search alpha, max atom move = 1 1.0644e-06 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3163 | 1.3163 | 1.3163 | 0.0 | 92.79 Neigh | 0.036285 | 0.036285 | 0.036285 | 0.0 | 2.56 Comm | 0.016002 | 0.016002 | 0.016002 | 0.0 | 1.13 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.04 Other | | 0.04916 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658936 -9.2380177 -9.2380177 4.9730051 -1.339961 0.16220134 16.096775 -9.2380177 0 659000 -9.2381385 -9.2381385 -0.10581782 -0.15155391 -0.14018068 -0.025718881 -9.2381385 0 659100 -9.2381396 -9.2381396 -0.058215461 -0.067167382 -0.041004001 -0.066475001 -9.2381396 0 659200 -9.2381396 -9.2381396 0.00012237701 0.0020133105 0.0024158397 -0.0040620191 -9.2381396 0 659300 -9.2381396 -9.2381396 4.0628173e-07 -2.5735153e-06 -8.7745123e-06 1.2566873e-05 -9.2381396 0 659306 -9.2381396 -9.2381396 -7.2009324e-06 2.2981555e-06 -1.4628374e-05 -9.2725784e-06 -9.2381396 0 Loop time of 0.950076 on 1 procs for 370 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23801768472 -9.23813959476 -9.23813959476 Force two-norm initial, final = 0.0437817 1.3225e-07 Force max component initial, final = 0.0427875 3.88927e-08 Final line search alpha, max atom move = 0.5 1.94463e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89964 | 0.89964 | 0.89964 | 0.0 | 94.69 Neigh | 0.0061362 | 0.0061362 | 0.0061362 | 0.0 | 0.65 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 1.14 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.03295 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 659306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659306 -9.2365342 -9.2365342 3.4486325 -0.97527127 0.10976963 11.211399 -9.2365342 0 659400 -9.2365942 -9.2365942 0.021048411 0.0051423686 0.026181768 0.031821096 -9.2365942 0 659500 -9.2365943 -9.2365943 -0.0018132672 -0.00042987197 -0.0026126092 -0.0023973203 -9.2365943 0 659600 -9.2365943 -9.2365943 0.00061719825 0.00032600865 0.00099456324 0.00053102286 -9.2365943 0 659672 -9.2365943 -9.2365943 -0.00014918706 -0.00015294207 -0.00011766066 -0.00017695844 -9.2365943 0 Loop time of 1.29872 on 1 procs for 366 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 = -9.23653418995 -9.23659425729 -9.23659425729 Force two-norm initial, final = 0.0305039 6.97669e-07 Force max component initial, final = 0.0298086 4.70495e-07 Final line search alpha, max atom move = 1 4.70495e-07 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 90.85 Neigh | 0.004895 | 0.004895 | 0.004895 | 0.0 | 0.38 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 3.90 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.03 Other | | 0.06283 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 659672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659672 -9.2356713 -9.2356713 1.996019 -0.57266501 0.05444615 6.506276 -9.2356713 0 659700 -9.2356905 -9.2356905 -0.22367156 -0.24867157 -0.28932158 -0.13302153 -9.2356905 0 659800 -9.2356911 -9.2356911 -0.1845451 -0.27167175 -0.14765426 -0.1343093 -9.2356911 0 659900 -9.2356914 -9.2356914 -0.062030736 -0.050290151 -0.1222599 -0.013542158 -9.2356914 0 660000 -9.2356916 -9.2356916 -0.026120478 -0.12151447 -0.0030044672 0.046157503 -9.2356916 0 660100 -9.2356919 -9.2356919 -0.00052778418 -0.00015293959 -0.00022583738 -0.0012045756 -9.2356919 0 660200 -9.2356919 -9.2356919 0.00019458334 0.00085581342 0.0007396986 -0.001011762 -9.2356919 0 660217 -9.2356919 -9.2356919 -0.00021354804 -0.00025025549 -0.0002441769 -0.00014621173 -9.2356919 0 Loop time of 1.39938 on 1 procs for 545 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23567132786 -9.23569190096 -9.23569190096 Force two-norm initial, final = 0.0177039 1.10908e-06 Force max component initial, final = 0.0173017 6.65558e-07 Final line search alpha, max atom move = 1 6.65558e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 95.04 Neigh | 0.0031929 | 0.0031929 | 0.0031929 | 0.0 | 0.23 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 1.11 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.04995 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 660217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660217 -9.2354154 -9.2354154 0.60117404 -0.15665808 -0.0015538873 1.9617341 -9.2354154 0 660300 -9.2354173 -9.2354173 -0.00072701844 0.0022469009 -0.0012097117 -0.0032182445 -9.2354173 0 660400 -9.2354173 -9.2354173 0.0034213954 0.0062216866 0.006555378 -0.0025128783 -9.2354173 0 660500 -9.2354173 -9.2354173 -0.00062379774 -0.0014940639 -0.00042862603 5.1296745e-05 -9.2354173 0 660572 -9.2354173 -9.2354173 -2.5181501e-07 -6.8989581e-07 7.8494277e-06 -7.9149769e-06 -9.2354173 0 Loop time of 0.966052 on 1 procs for 355 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2354153572 -9.23541726277 -9.23541726277 Force two-norm initial, final = 0.00533448 3.21771e-07 Force max component initial, final = 0.00521722 7.86388e-08 Final line search alpha, max atom move = 0.5 3.93194e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91107 | 0.91107 | 0.91107 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 2.30 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.04 Other | | 0.03229 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660572 -9.2357625 -9.2357625 -0.75066296 0.25297252 -0.056405509 -2.4485559 -9.2357625 0 660600 -9.2357652 -9.2357652 0.093361619 -0.005399186 0.1730576 0.11242644 -9.2357652 0 660700 -9.2357655 -9.2357655 -0.013353602 0.053665238 -0.15822121 0.064495162 -9.2357655 0 660800 -9.2357655 -9.2357655 -0.0060872181 -0.0068331842 -0.0067646266 -0.0046638434 -9.2357655 0 660900 -9.2357655 -9.2357655 -0.0028239606 -0.0074360627 0.0031519254 -0.0041877444 -9.2357655 0 661000 -9.2357655 -9.2357655 0.00023997878 -0.00017740207 0.00028082261 0.00061651579 -9.2357655 0 661100 -9.2357655 -9.2357655 3.8902243e-05 -0.00047602502 -0.00031051457 0.00090324632 -9.2357655 0 661155 -9.2357655 -9.2357655 -7.5280205e-06 -1.1343721e-05 -9.6801376e-06 -1.5602029e-06 -9.2357655 0 Loop time of 2.4069 on 1 procs for 583 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23576248667 -9.23576550474 -9.23576550474 Force two-norm initial, final = 0.00667336 4.95887e-08 Force max component initial, final = 0.00651213 3.01682e-08 Final line search alpha, max atom move = 1 3.01682e-08 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2723 | 2.2723 | 2.2723 | 0.0 | 94.41 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.03 Comm | 0.057009 | 0.057009 | 0.057009 | 0.0 | 2.37 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.03 Other | | 0.07602 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661155 -9.236719 -9.236719 -2.0746206 0.63787821 -0.10970175 -6.7520381 -9.236719 0 661200 -9.2367417 -9.2367417 -0.012193173 0.029275124 -0.16225463 0.096399992 -9.2367417 0 661300 -9.2367424 -9.2367424 0.00061317146 0.006099137 -0.00077756963 -0.003482053 -9.2367424 0 661400 -9.2367424 -9.2367424 0.0005148976 0.00036143302 0.00040533804 0.00077792175 -9.2367424 0 661500 -9.2367424 -9.2367424 0.00030170053 0.00041282724 0.00031699437 0.00017527998 -9.2367424 0 661600 -9.2367424 -9.2367424 -0.00092511594 -0.0019178267 0.00018376834 -0.0010412895 -9.2367424 0 661700 -9.2367424 -9.2367424 -0.00023421593 -7.4609075e-05 -0.00034749489 -0.00028054383 -9.2367424 0 661800 -9.2367424 -9.2367424 -7.8402447e-06 -7.7131531e-07 -5.7267819e-06 -1.7022637e-05 -9.2367424 0 661860 -9.2367424 -9.2367424 -6.3024805e-09 -1.3736223e-07 3.3838005e-07 -2.1992527e-07 -9.2367424 0 Loop time of 2.24346 on 1 procs for 705 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 = -9.23671899752 -9.23674239383 -9.23674239383 Force two-norm initial, final = 0.0183848 1.28769e-09 Force max component initial, final = 0.0179569 8.99825e-10 Final line search alpha, max atom move = 0.5 4.49913e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1622 | 2.1622 | 2.1622 | 0.0 | 96.38 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.08 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.84 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.05966 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661860 -9.238301 -9.238301 -3.3838158 0.9811048 -0.15982295 -10.972729 -9.238301 0 661900 -9.2383585 -9.2383585 -0.45101563 -1.2047181 0.45800478 -0.60633356 -9.2383585 0 662000 -9.2383636 -9.2383636 0.14549691 0.041606028 0.26251398 0.13237073 -9.2383636 0 662100 -9.238364 -9.238364 -0.041363674 -0.072861083 -0.018852478 -0.032377462 -9.238364 0 662200 -9.238364 -9.238364 0.012129438 -0.016498417 0.018433589 0.034453143 -9.238364 0 662300 -9.2383641 -9.2383641 0.0065034992 0.010570048 0.010227108 -0.001286658 -9.2383641 0 662400 -9.2383641 -9.2383641 0.00041974539 0.00054879124 0.00053144559 0.00017899934 -9.2383641 0 662500 -9.2383641 -9.2383641 2.0398017e-05 2.0532827e-05 2.3021662e-05 1.7639561e-05 -9.2383641 0 662550 -9.2383641 -9.2383641 -1.2595608e-05 -1.2939673e-05 -1.1302173e-05 -1.3544977e-05 -9.2383641 0 Loop time of 1.91835 on 1 procs for 690 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 = -9.23830103437 -9.23836405657 -9.23836405657 Force two-norm initial, final = 0.0298628 5.89434e-08 Force max component initial, final = 0.0291785 3.60185e-08 Final line search alpha, max atom move = 1 3.60185e-08 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8249 | 1.8249 | 1.8249 | 0.0 | 95.13 Neigh | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.08 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 0.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.07207 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662550 -9.2405339 -9.2405339 -4.6892944 1.2641448 -0.20455354 -15.127474 -9.2405339 0 662600 -9.2406489 -9.2406489 -0.51610188 -0.3951997 -1.2383811 0.08527521 -9.2406489 0 662700 -9.2406543 -9.2406543 0.38786869 -0.0060527631 0.60936664 0.5602922 -9.2406543 0 662800 -9.2406554 -9.2406554 -0.21921055 -0.25487988 -0.23727191 -0.16547987 -9.2406554 0 662900 -9.2406558 -9.2406558 0.11575644 0.035926982 0.15469423 0.15664812 -9.2406558 0 663000 -9.2406562 -9.2406562 -0.00059590306 -0.026824816 0.021046857 0.0039902497 -9.2406562 0 663100 -9.2406562 -9.2406562 0.0066334772 0.0013711048 0.0096716783 0.0088576484 -9.2406562 0 663200 -9.2406562 -9.2406562 -3.9004098e-06 -3.0126608e-05 3.6624727e-05 -1.8199348e-05 -9.2406562 0 663278 -9.2406562 -9.2406562 -1.2032346e-05 -1.6317541e-05 -7.9412743e-06 -1.1838222e-05 -9.2406562 0 Loop time of 2.1478 on 1 procs for 728 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 = -9.24053390019 -9.24065615971 -9.24065615971 Force two-norm initial, final = 0.0411492 5.76766e-08 Force max component initial, final = 0.0402196 4.3372e-08 Final line search alpha, max atom move = 1 4.3372e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0374 | 2.0374 | 2.0374 | 0.0 | 94.86 Neigh | 0.0061741 | 0.0061741 | 0.0061741 | 0.0 | 0.29 Comm | 0.041603 | 0.041603 | 0.041603 | 0.0 | 1.94 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.06162 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 663278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663278 -9.2434505 -9.2434505 -5.9980772 1.4655579 -0.23976643 -19.220023 -9.2434505 0 663300 -9.2436329 -9.2436329 2.6303174 4.6156332 -1.8934249 5.1687439 -9.2436329 0 663400 -9.243651 -9.243651 -0.025886094 -0.18718083 -0.13144981 0.24097236 -9.243651 0 663500 -9.2436517 -9.2436517 0.1989425 0.18326988 0.21282581 0.20073181 -9.2436517 0 663600 -9.2436519 -9.2436519 -0.0047230501 0.020860142 0.030648928 -0.06567822 -9.2436519 0 663700 -9.243652 -9.243652 -0.005732305 -0.0055684197 -0.0051091855 -0.0065193098 -9.243652 0 663800 -9.2436521 -9.2436521 -0.00015080319 -0.00013030377 -0.0001186459 -0.00020345991 -9.2436521 0 663900 -9.2436521 -9.2436521 2.1462932e-06 -9.8618957e-06 -2.3652606e-05 3.9953381e-05 -9.2436521 0 663983 -9.2436521 -9.2436521 -3.9109224e-08 1.8869503e-07 -1.7941208e-07 -1.2661062e-07 -9.2436521 0 Loop time of 1.94645 on 1 procs for 705 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24345046183 -9.24365205155 -9.24365205155 Force two-norm initial, final = 0.0522509 1.16232e-09 Force max component initial, final = 0.0510878 5.01388e-10 Final line search alpha, max atom move = 0.5 2.50694e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8415 | 1.8415 | 1.8415 | 0.0 | 94.61 Neigh | 0.021099 | 0.021099 | 0.021099 | 0.0 | 1.08 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 0.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.04 Other | | 0.06386 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 663983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663983 -9.2471109 -9.2471109 -6.7050549 2.3631655 -0.15578291 -22.322547 -9.2471109 0 664000 -9.2473606 -9.2473606 0.34540722 0.74624253 -2.5043966 2.7943757 -9.2473606 0 664100 -9.2473935 -9.2473935 -0.20020072 -0.64625639 -0.019398859 0.065053097 -9.2473935 0 664200 -9.2473997 -9.2473997 0.047968422 -0.0044941654 0.091517975 0.056881456 -9.2473997 0 664300 -9.2473998 -9.2473998 -0.009191725 -0.019715944 0.0090495841 -0.016908815 -9.2473998 0 664400 -9.2473998 -9.2473998 -0.001052154 -0.022222611 -0.0026835179 0.021749667 -9.2473998 0 664500 -9.2473998 -9.2473998 -0.0102563 -0.014525293 -0.012090197 -0.0041534101 -9.2473998 0 664600 -9.2473998 -9.2473998 -0.00038500937 -0.00031242007 -0.00012145201 -0.00072115602 -9.2473998 0 Loop time of 1.59177 on 1 procs for 617 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2471109227 -9.24739979845 -9.24739979845 Force two-norm initial, final = 0.0609091 2.12101e-06 Force max component initial, final = 0.0593157 1.91629e-06 Final line search alpha, max atom move = 1 1.91629e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 94.73 Neigh | 0.010382 | 0.010382 | 0.010382 | 0.0 | 0.65 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 1.12 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.05502 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 24 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664600 -9.2515234 -9.2515234 -8.6244635 1.4776173 -0.25491936 -27.096088 -9.2515234 0 664700 -9.2519269 -9.2519269 -0.27643824 0.18173402 -0.38022808 -0.63082065 -9.2519269 0 664800 -9.2519351 -9.2519351 0.26859495 0.17594335 0.2940031 0.33583839 -9.2519351 0 664900 -9.2519372 -9.2519372 -0.11703986 0.061785898 -0.3632521 -0.04965338 -9.2519372 0 665000 -9.2519421 -9.2519421 0.36436579 0.07287918 0.46324569 0.55697249 -9.2519421 0 665100 -9.2519425 -9.2519425 -0.061441546 -0.067239501 -0.019185475 -0.097899661 -9.2519425 0 665200 -9.2519426 -9.2519426 0.020830336 0.0081683482 0.02438298 0.02993968 -9.2519426 0 665300 -9.2519426 -9.2519426 -0.013353846 -0.016827429 -0.005731787 -0.017502323 -9.2519426 0 665384 -9.2519426 -9.2519426 0.00017532725 0.00025056165 -0.0012297547 0.0015051748 -9.2519426 0 Loop time of 1.83005 on 1 procs for 784 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25152341038 -9.25194258903 -9.25194258903 Force two-norm initial, final = 0.0735547 5.5809e-06 Force max component initial, final = 0.0719741 3.99815e-06 Final line search alpha, max atom move = 1 3.99815e-06 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7086 | 1.7086 | 1.7086 | 0.0 | 93.36 Neigh | 0.01795 | 0.01795 | 0.01795 | 0.0 | 0.98 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 1.98 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.04 Other | | 0.06639 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 665384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665384 -9.2567402 -9.2567402 -9.2775616 2.1283246 -0.14632258 -29.814687 -9.2567402 0 665400 -9.2571969 -9.2571969 1.0541979 -1.5032823 -4.5130905 9.1789666 -9.2571969 0 665500 -9.2572736 -9.2572736 0.58816111 0.73326275 0.74186406 0.28935653 -9.2572736 0 665600 -9.2572751 -9.2572751 0.045158123 -0.10553131 0.18903289 0.051972787 -9.2572751 0 665700 -9.2572752 -9.2572752 0.058792394 0.046073973 0.069591893 0.060711318 -9.2572752 0 665800 -9.2572752 -9.2572752 -0.0015087314 -0.0020613853 0.0010968066 -0.0035616156 -9.2572752 0 665839 -9.2572752 -9.2572752 0.00023435355 -0.00010506267 0.00021965343 0.00058846988 -9.2572752 0 Loop time of 1.17639 on 1 procs for 455 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25674020306 -9.25727516039 -9.25727516039 Force two-norm initial, final = 0.0810895 1.95622e-06 Force max component initial, final = 0.0791598 1.56246e-06 Final line search alpha, max atom move = 1 1.56246e-06 Iterations, force evaluations = 455 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 93.18 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 1.17 Comm | 0.013595 | 0.013595 | 0.013595 | 0.0 | 1.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.04 Other | | 0.05224 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 665839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665839 -9.2627653 -9.2627653 -11.403542 0.41388983 0.062975904 -34.687492 -9.2627653 0 665900 -9.2634504 -9.2634504 0.1460732 0.65723298 -1.9795386 1.7605252 -9.2634504 0 666000 -9.2634671 -9.2634671 0.046476568 -0.052969125 0.0012067215 0.19119211 -9.2634671 0 666100 -9.2634673 -9.2634673 0.018850102 -0.0063045169 0.010930244 0.051924578 -9.2634673 0 666200 -9.2634673 -9.2634673 0.00030888622 0.00036365914 0.0015121207 -0.00094912114 -9.2634673 0 666300 -9.2634673 -9.2634673 0.0021089198 0.0031651954 0.0016313411 0.0015302229 -9.2634673 0 666359 -9.2634673 -9.2634673 0.00010351604 -0.00021984762 1.3461957e-05 0.00051693376 -9.2634673 0 Loop time of 1.24959 on 1 procs for 520 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26276527859 -9.26346733435 -9.26346733435 Force two-norm initial, final = 0.0939541 1.60988e-06 Force max component initial, final = 0.0920528 1.37187e-06 Final line search alpha, max atom move = 1 1.37187e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 92.71 Neigh | 0.013539 | 0.013539 | 0.013539 | 0.0 | 1.08 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 1.21 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.06179 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 666359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666359 -9.2695887 -9.2695887 -13.052068 -1.8108824 0.066596904 -37.411918 -9.2695887 0 666400 -9.2703587 -9.2703587 -4.3145041 -3.1309489 -5.2366027 -4.5759606 -9.2703587 0 666500 -9.2704176 -9.2704176 -0.15613553 -0.64969162 0.31354594 -0.13226092 -9.2704176 0 666600 -9.2704198 -9.2704198 -0.47866826 -0.67509199 -0.84744884 0.086536055 -9.2704198 0 666700 -9.2704214 -9.2704214 0.080561034 -0.080233288 -0.087874138 0.40979053 -9.2704214 0 666800 -9.2704227 -9.2704227 0.1079317 0.19547171 0.009325195 0.1189982 -9.2704227 0 666900 -9.2704227 -9.2704227 0.012543055 -0.0022739555 0.0075471066 0.032356015 -9.2704227 0 667000 -9.2704227 -9.2704227 -0.0030186422 -0.00049414994 -0.0042646588 -0.0042971181 -9.2704227 0 667100 -9.2704227 -9.2704227 0.00011393711 0.00013420122 0.0003099587 -0.0001023486 -9.2704227 0 667200 -9.2704227 -9.2704227 8.1072897e-05 2.209673e-05 9.6578797e-05 0.00012454317 -9.2704227 0 667300 -9.2704227 -9.2704227 2.7752608e-07 -4.9352912e-06 1.703442e-06 4.0644275e-06 -9.2704227 0 667347 -9.2704227 -9.2704227 -4.2460163e-07 -3.1059179e-07 -2.7494198e-07 -6.8827114e-07 -9.2704227 0 Loop time of 2.60925 on 1 procs for 988 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 = -9.26958868441 -9.27042274026 -9.27042274026 Force two-norm initial, final = 0.101448 2.1743e-09 Force max component initial, final = 0.0992263 1.82552e-09 Final line search alpha, max atom move = 1 1.82552e-09 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4373 | 2.4373 | 2.4373 | 0.0 | 93.41 Neigh | 0.013178 | 0.013178 | 0.013178 | 0.0 | 0.51 Comm | 0.032456 | 0.032456 | 0.032456 | 0.0 | 1.24 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.04 Other | | 0.1249 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 667347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667347 -9.2769602 -9.2769602 -13.029902 -2.1010331 0.63441262 -37.623086 -9.2769602 0 667400 -9.2778073 -9.2778073 -3.5602922 -3.2758368 -7.1831823 -0.22185737 -9.2778073 0 667500 -9.2778381 -9.2778381 0.076350235 -0.0091388142 0.25600671 -0.01781719 -9.2778381 0 667600 -9.2778385 -9.2778385 0.012031787 -0.0044860259 -0.079044805 0.11962619 -9.2778385 0 667700 -9.2778386 -9.2778386 0.011741623 0.22652073 -0.021277371 -0.17001849 -9.2778386 0 667800 -9.2778386 -9.2778386 -0.0050666462 -0.011422782 -0.017599015 0.013821858 -9.2778386 0 667900 -9.2778386 -9.2778386 6.7422671e-05 -0.00075086387 0.00028134101 0.00067179088 -9.2778386 0 668000 -9.2778386 -9.2778386 3.881637e-05 -8.1568604e-05 9.7833601e-05 0.00010018411 -9.2778386 0 668042 -9.2778386 -9.2778386 0.00031260431 0.00043417648 8.0804581e-05 0.00042283185 -9.2778386 0 Loop time of 1.84153 on 1 procs for 695 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2769601797 -9.27783861077 -9.27783861077 Force two-norm initial, final = 0.102156 1.62224e-06 Force max component initial, final = 0.0997242 1.15002e-06 Final line search alpha, max atom move = 1 1.15002e-06 Iterations, force evaluations = 695 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7182 | 1.7182 | 1.7182 | 0.0 | 93.30 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.73 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 1.08 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Other | | 0.08912 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 668042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668042 -9.2843766 -9.2843766 -12.534105 -2.4102264 1.0494337 -36.241521 -9.2843766 0 668100 -9.2851752 -9.2851752 -0.22473547 -0.28650733 -0.12528772 -0.26241136 -9.2851752 0 668200 -9.2852036 -9.2852036 -0.012184205 0.0026759413 0.0067850707 -0.046013629 -9.2852036 0 668300 -9.2852042 -9.2852042 0.021620172 0.0090362975 0.0032668042 0.052557415 -9.2852042 0 668400 -9.2852042 -9.2852042 -0.0039478081 -0.019220391 -0.014913771 0.022290737 -9.2852042 0 668500 -9.2852042 -9.2852042 0.0024328274 0.0029236418 0.00096505342 0.003409787 -9.2852042 0 668600 -9.2852042 -9.2852042 0.0010401353 0.0031405647 0.0031513573 -0.0031715162 -9.2852042 0 668663 -9.2852042 -9.2852042 3.0938619e-06 -0.00012637067 -0.0010183444 0.0011539966 -9.2852042 0 Loop time of 1.33627 on 1 procs for 621 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28437664262 -9.28520424565 -9.28520424565 Force two-norm initial, final = 0.0985085 4.29572e-06 Force max component initial, final = 0.0960042 3.05723e-06 Final line search alpha, max atom move = 1 3.05723e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.261 | 1.261 | 1.261 | 0.0 | 94.37 Neigh | 0.0095916 | 0.0095916 | 0.0095916 | 0.0 | 0.72 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 1.22 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.04864 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 668663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668663 -9.291116 -9.291116 -11.200063 -4.5724063 2.6858105 -31.713593 -9.291116 0 668700 -9.2917144 -9.2917144 0.13944203 0.16463775 -0.084898249 0.33858659 -9.2917144 0 668800 -9.291751 -9.291751 -0.083829547 -0.013322579 -0.24049434 0.0023282819 -9.291751 0 668900 -9.291752 -9.291752 -0.068668879 -0.045664946 -0.053327553 -0.10701414 -9.291752 0 669000 -9.2917524 -9.2917524 -0.053561719 -0.036938263 0.0037449992 -0.12749189 -9.2917524 0 669100 -9.2917527 -9.2917527 0.0023948316 -0.019969757 0.0017751102 0.025379141 -9.2917527 0 669200 -9.2917527 -9.2917527 -0.00048340645 -0.0023763269 -0.001689151 0.0026152585 -9.2917527 0 669300 -9.2917527 -9.2917527 -0.00037804128 -0.0003319998 -0.0010315631 0.00022943907 -9.2917527 0 669369 -9.2917527 -9.2917527 -8.056327e-08 1.6287317e-06 -3.9765597e-08 -1.8306559e-06 -9.2917527 0 Loop time of 1.57766 on 1 procs for 706 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 = -9.29111600601 -9.29175265458 -9.29175265458 Force two-norm initial, final = 0.0871433 8.91563e-08 Force max component initial, final = 0.083963 2.68246e-08 Final line search alpha, max atom move = 0.5 1.34123e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4748 | 1.4748 | 1.4748 | 0.0 | 93.48 Neigh | 0.01268 | 0.01268 | 0.01268 | 0.0 | 0.80 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 1.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.0704 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 669369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669369 -9.2962202 -9.2962202 -8.4113926 -6.2741342 4.3374162 -23.29746 -9.2962202 0 669400 -9.2965574 -9.2965574 0.3127417 0.27722406 0.22087077 0.44013027 -9.2965574 0 669500 -9.2965875 -9.2965875 0.12464005 0.23046342 0.27812283 -0.13466611 -9.2965875 0 669600 -9.2965876 -9.2965876 0.023182231 0.021644325 0.0036067671 0.044295601 -9.2965876 0 669700 -9.2965876 -9.2965876 -0.0033686369 -0.0037749396 -0.0083478118 0.0020168406 -9.2965876 0 669800 -9.2965876 -9.2965876 -0.0036320613 -0.0025661023 -0.00262699 -0.0057030915 -9.2965876 0 669900 -9.2965876 -9.2965876 0.0013223188 0.0013270794 0.001722098 0.00091777907 -9.2965876 0 670000 -9.2965876 -9.2965876 -4.2050828e-06 -5.6288935e-06 -9.7491336e-06 2.7627787e-06 -9.2965876 0 670100 -9.2965876 -9.2965876 3.2853521e-08 4.2674622e-07 3.2936727e-08 -3.6112238e-07 -9.2965876 0 670200 -9.2965876 -9.2965876 1.2407502e-07 2.4830968e-07 4.5382988e-08 7.8532411e-08 -9.2965876 0 670226 -9.2965876 -9.2965876 -5.1695068e-08 7.9524876e-08 -2.7970318e-07 4.5093099e-08 -9.2965876 0 Loop time of 2.41607 on 1 procs for 857 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 = -9.296220193 -9.29658763164 -9.29658763164 Force two-norm initial, final = 0.0663411 7.82284e-10 Force max component initial, final = 0.0616521 7.39816e-10 Final line search alpha, max atom move = 1 7.39816e-10 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2609 | 2.2609 | 2.2609 | 0.0 | 93.58 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.45 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 0.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.04 Other | | 0.1192 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 670226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670226 -9.2988891 -9.2988891 -4.3433509 -7.6084473 6.2233955 -11.645001 -9.2988891 0 670300 -9.2989733 -9.2989733 -0.029512144 0.006318806 -0.12022877 0.025373534 -9.2989733 0 670400 -9.2989737 -9.2989737 -0.073655307 -0.046985314 -0.065052521 -0.10892809 -9.2989737 0 670500 -9.2989737 -9.2989737 0.0026509993 -0.018427307 -0.00053791315 0.026918218 -9.2989737 0 670600 -9.2989737 -9.2989737 0.027293278 0.026712616 0.023043771 0.032123445 -9.2989737 0 670700 -9.2989737 -9.2989737 0.011183625 0.01249576 0.0085913362 0.012463779 -9.2989737 0 670800 -9.2989737 -9.2989737 0.012575693 0.011420553 0.010676055 0.015630471 -9.2989737 0 670900 -9.2989737 -9.2989737 0.0029136195 0.0019120759 0.0029619625 0.0038668201 -9.2989737 0 671000 -9.2989737 -9.2989737 -1.4347665e-05 0.00051942857 0.00052408524 -0.0010865568 -9.2989737 0 671100 -9.2989737 -9.2989737 3.6527701e-05 5.4918813e-05 1.8275688e-05 3.6388602e-05 -9.2989737 0 671200 -9.2989737 -9.2989737 2.1700374e-07 9.5438328e-07 -6.1206817e-07 3.0869609e-07 -9.2989737 0 671293 -9.2989737 -9.2989737 -1.9327545e-10 1.8305357e-10 8.4081398e-11 -8.4696131e-10 -9.2989737 0 Loop time of 3.96652 on 1 procs for 1067 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 = -9.29888909549 -9.29897373475 -9.29897373475 Force two-norm initial, final = 0.0409171 3.3341e-11 Force max component initial, final = 0.030805 6.65776e-12 Final line search alpha, max atom move = 0.5 3.32888e-12 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7343 | 3.7343 | 3.7343 | 0.0 | 94.15 Neigh | 0.0042663 | 0.0042663 | 0.0042663 | 0.0 | 0.11 Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 1.61 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.03 Other | | 0.1628 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 671293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671293 -9.2988005 -9.2988005 0.24818631 -8.1598388 7.8051302 1.0992676 -9.2988005 0 671300 -9.2988054 -9.2988054 -0.013925002 -0.047566349 -0.0047552759 0.010546619 -9.2988054 0 671400 -9.2988057 -9.2988057 -0.0091366317 -0.034847856 -0.021929296 0.029367257 -9.2988057 0 671500 -9.2988057 -9.2988057 -0.00073469263 -0.0011469892 -0.0013430598 0.00028597114 -9.2988057 0 671600 -9.2988057 -9.2988057 -0.0033724186 -0.0031212043 -0.0038104114 -0.00318564 -9.2988057 0 671648 -9.2988057 -9.2988057 6.8758199e-08 -6.3719088e-06 5.6107738e-06 9.674096e-07 -9.2988057 0 Loop time of 0.957958 on 1 procs for 355 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29880045998 -9.29880566594 -9.29880566594 Force two-norm initial, final = 0.0300144 3.97736e-07 Force max component initial, final = 0.0215821 6.24121e-08 Final line search alpha, max atom move = 0.5 3.12061e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91358 | 0.91358 | 0.91358 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010067 | 0.010067 | 0.010067 | 0.0 | 1.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.03376 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671648 -9.2965476 -9.2965476 4.440481 -7.1005761 8.6391936 11.782826 -9.2965476 0 671700 -9.2966251 -9.2966251 0.26209314 0.55427036 0.10833076 0.12367829 -9.2966251 0 671800 -9.2966273 -9.2966273 -0.12929414 0.15295432 -0.26871381 -0.27212292 -9.2966273 0 671900 -9.2966281 -9.2966281 0.18222631 0.23837337 0.063395105 0.24491046 -9.2966281 0 672000 -9.2966285 -9.2966285 -0.028371407 0.097498061 -0.33716762 0.15455534 -9.2966285 0 672100 -9.2966289 -9.2966289 -0.0014901473 0.0085522009 -0.013686156 0.00066351273 -9.2966289 0 672200 -9.2966289 -9.2966289 -0.00050040836 0.00039590949 -0.00069648685 -0.0012006477 -9.2966289 0 672300 -9.2966289 -9.2966289 -2.7866347e-05 -0.0001351477 2.2494526e-05 2.9054137e-05 -9.2966289 0 672354 -9.2966289 -9.2966289 2.4782084e-08 -9.4055411e-07 1.4628028e-07 8.6862007e-07 -9.2966289 0 Loop time of 1.89627 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29654761411 -9.29662886384 -9.29662886384 Force two-norm initial, final = 0.0435548 7.20973e-08 Force max component initial, final = 0.0311649 1.43314e-08 Final line search alpha, max atom move = 0.5 7.1657e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8059 | 1.8059 | 1.8059 | 0.0 | 95.23 Neigh | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.08 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 1.09 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.04 Other | | 0.06716 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672354 -9.2931302 -9.2931302 6.5104312 -7.2111986 8.5774395 18.165053 -9.2931302 0 672400 -9.2933056 -9.2933056 -0.98662739 -0.87646255 -0.58426553 -1.4991541 -9.2933056 0 672500 -9.2933094 -9.2933094 0.041555495 0.14569205 -0.18182684 0.16080128 -9.2933094 0 672600 -9.2933098 -9.2933098 -0.050051697 0.080798209 -0.19547751 -0.035475791 -9.2933098 0 672700 -9.2933103 -9.2933103 -0.0074216142 0.017865963 0.011183368 -0.051314173 -9.2933103 0 672800 -9.2933109 -9.2933109 0.019388845 0.015616995 0.021179517 0.021370022 -9.2933109 0 672900 -9.2933109 -9.2933109 0.00048003087 0.0013151234 0.00078435327 -0.00065938407 -9.2933109 0 673000 -9.2933109 -9.2933109 -0.00015131553 -0.00011000584 -5.3653785e-05 -0.00029028695 -9.2933109 0 673065 -9.2933109 -9.2933109 1.1213803e-08 6.7794572e-06 1.2340976e-05 -1.9086792e-05 -9.2933109 0 Loop time of 2.51808 on 1 procs for 711 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29313019835 -9.29331087255 -9.29331087255 Force two-norm initial, final = 0.0575114 1.09444e-07 Force max component initial, final = 0.0480529 5.0488e-08 Final line search alpha, max atom move = 0.5 2.5244e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3763 | 2.3763 | 2.3763 | 0.0 | 94.37 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 0.14 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.04 Other | | 0.1155 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 673065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673065 -9.2893607 -9.2893607 7.4093733 -6.1606733 7.8263034 20.56249 -9.2893607 0 673100 -9.2895831 -9.2895831 -0.34825071 -1.134104 -1.497447 1.5867988 -9.2895831 0 673200 -9.2895981 -9.2895981 -0.10236755 0.028013358 -0.03273815 -0.30237785 -9.2895981 0 673300 -9.2895993 -9.2895993 -0.1020965 -0.33878601 -0.11753958 0.15003608 -9.2895993 0 673400 -9.2896 -9.2896 -0.029898086 0.14935852 -0.11221417 -0.12683861 -9.2896 0 673500 -9.289601 -9.289601 0.0042250145 0.000315008 -0.010756197 0.023116233 -9.289601 0 673600 -9.289601 -9.289601 0.010883421 0.0023965932 0.015595413 0.014658256 -9.289601 0 673700 -9.289601 -9.289601 -0.0044371969 -0.0026948517 -0.0028632316 -0.0077535076 -9.289601 0 673800 -9.289601 -9.289601 0.00021476917 0.00050932489 0.002804224 -0.0026692413 -9.289601 0 673900 -9.289601 -9.289601 -0.0012446397 -0.0023612821 0.00018273156 -0.0015553684 -9.289601 0 673943 -9.289601 -9.289601 3.0032834e-05 0.00033459813 0.0002428851 -0.00048738474 -9.289601 0 Loop time of 2.98835 on 1 procs for 878 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28936065293 -9.28960095955 -9.28960095955 Force two-norm initial, final = 0.0616908 2.01102e-06 Force max component initial, final = 0.0544072 1.2895e-06 Final line search alpha, max atom move = 1 1.2895e-06 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7541 | 2.7541 | 2.7541 | 0.0 | 92.16 Neigh | 0.0058923 | 0.0058923 | 0.0058923 | 0.0 | 0.20 Comm | 0.075681 | 0.075681 | 0.075681 | 0.0 | 2.53 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.03 Other | | 0.1515 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 673943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673943 -9.2858334 -9.2858334 6.8123627 -5.1534611 5.9605346 19.630015 -9.2858334 0 674000 -9.2860318 -9.2860318 1.6219054 2.6285878 2.067508 0.16962029 -9.2860318 0 674100 -9.2860366 -9.2860366 0.14707094 0.088576411 0.085049164 0.26758724 -9.2860366 0 674200 -9.2860369 -9.2860369 0.014738396 -0.03245108 -0.011832446 0.088498715 -9.2860369 0 674300 -9.286037 -9.286037 3.6254723e-05 0.061403814 0.031743824 -0.093038874 -9.286037 0 674400 -9.2860371 -9.2860371 0.00018422206 0.0047744427 -0.0061022831 0.0018805066 -9.2860371 0 674442 -9.2860371 -9.2860371 -0.00016462443 -5.2547978e-05 -0.00051509412 7.3768809e-05 -9.2860371 0 Loop time of 1.33366 on 1 procs for 499 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28583337717 -9.28603708684 -9.28603708684 Force two-norm initial, final = 0.0571808 1.78262e-06 Force max component initial, final = 0.0519551 1.36357e-06 Final line search alpha, max atom move = 1 1.36357e-06 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 95.10 Neigh | 0.0060179 | 0.0060179 | 0.0060179 | 0.0 | 0.45 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 1.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.04 Other | | 0.04451 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674442 -9.282803 -9.282803 5.8458671 -4.0300176 4.6113998 16.956219 -9.282803 0 674500 -9.2829488 -9.2829488 0.0895012 0.20303425 0.088412092 -0.022942743 -9.2829488 0 674600 -9.2829527 -9.2829527 0.05051779 0.10726796 0.049718438 -0.0054330233 -9.2829527 0 674700 -9.282953 -9.282953 0.072951608 0.051975122 -0.025856385 0.19273609 -9.282953 0 674800 -9.2829531 -9.2829531 0.035437388 -0.094803333 0.14728372 0.053831777 -9.2829531 0 674900 -9.2829531 -9.2829531 0.0013016806 0.0001342581 -0.0018282102 0.005598994 -9.2829531 0 675000 -9.2829531 -9.2829531 -0.0038733767 -0.00072836167 -0.0062120359 -0.0046797324 -9.2829531 0 675100 -9.2829531 -9.2829531 -0.00025140173 -2.4642915e-05 0.00024312218 -0.00097268447 -9.2829531 0 675158 -9.2829531 -9.2829531 8.5364045e-06 2.2959778e-05 3.6230867e-06 -9.7365142e-07 -9.2829531 0 Loop time of 2.45657 on 1 procs for 716 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28280296714 -9.28295310844 -9.28295310844 Force two-norm initial, final = 0.0487576 7.70209e-08 Force max component initial, final = 0.0448899 6.08016e-08 Final line search alpha, max atom move = 0.5 3.04008e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3132 | 2.3132 | 2.3132 | 0.0 | 94.16 Neigh | 0.0042307 | 0.0042307 | 0.0042307 | 0.0 | 0.17 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 1.46 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Other | | 0.1024 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 675158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675158 -9.280456 -9.280456 4.4741843 -3.3440592 3.5915784 13.175034 -9.280456 0 675200 -9.2805435 -9.2805435 0.035402597 -0.037190392 0.11698928 0.026408901 -9.2805435 0 675300 -9.2805467 -9.2805467 0.019837886 0.05655443 -0.051145981 0.054105208 -9.2805467 0 675400 -9.2805468 -9.2805468 0.027990385 0.10350305 -0.035215969 0.015684072 -9.2805468 0 675500 -9.2805469 -9.2805469 0.0067935586 0.0054510781 0.020697221 -0.0057676232 -9.2805469 0 675600 -9.2805469 -9.2805469 -0.0060600365 0.0030545672 -0.0036385375 -0.017596139 -9.2805469 0 675700 -9.2805469 -9.2805469 0.00034024443 0.00040919052 -0.00018892124 0.00080046402 -9.2805469 0 675800 -9.2805469 -9.2805469 -0.00016443537 0.00054590444 -0.00020464039 -0.00083457018 -9.2805469 0 675853 -9.2805469 -9.2805469 -9.2605438e-05 0.00012069933 -0.00012382529 -0.00027469036 -9.2805469 0 Loop time of 1.93069 on 1 procs for 695 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28045604858 -9.28054690747 -9.28054690747 Force two-norm initial, final = 0.0380133 8.94802e-07 Force max component initial, final = 0.0348872 7.2735e-07 Final line search alpha, max atom move = 1 7.2735e-07 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 92.19 Neigh | 0.0049293 | 0.0049293 | 0.0049293 | 0.0 | 0.26 Comm | 0.035214 | 0.035214 | 0.035214 | 0.0 | 1.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1097 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 675853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675853 -9.2788482 -9.2788482 3.236123 -1.804492 2.5569989 8.9558622 -9.2788482 0 675900 -9.2788877 -9.2788877 -0.046131293 0.14982679 0.012511901 -0.30073257 -9.2788877 0 676000 -9.2788903 -9.2788903 0.044227947 0.1141454 -0.085139537 0.10367798 -9.2788903 0 676100 -9.2788904 -9.2788904 0.026064121 -0.011037227 0.11350069 -0.024271097 -9.2788904 0 676200 -9.2788904 -9.2788904 0.023235641 0.030855376 -0.015505041 0.05435659 -9.2788904 0 676300 -9.2788904 -9.2788904 -0.0028479094 -0.005006676 -0.0055351703 0.0019981182 -9.2788904 0 676400 -9.2788904 -9.2788904 -0.0014036583 0.0001682343 0.00062802105 -0.0050072302 -9.2788904 0 676500 -9.2788904 -9.2788904 0.00078252064 0.00076148332 0.0006885703 0.00089750829 -9.2788904 0 676600 -9.2788904 -9.2788904 -0.00050880736 -0.00066607599 -0.00054820706 -0.00031213902 -9.2788904 0 676621 -9.2788904 -9.2788904 -2.309971e-05 -0.00010658092 -7.4388655e-05 0.00011167044 -9.2788904 0 Loop time of 2.30568 on 1 procs for 768 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 = -9.2788482386 -9.27889040343 -9.27889040343 Force two-norm initial, final = 0.0256543 5.07478e-07 Force max component initial, final = 0.023719 2.95748e-07 Final line search alpha, max atom move = 1 2.95748e-07 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1896 | 2.1896 | 2.1896 | 0.0 | 94.96 Neigh | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 0.14 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.94 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.09014 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 676621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676621 -9.2780311 -9.2780311 1.9103199 -0.40721019 1.6320448 4.506125 -9.2780311 0 676700 -9.2780417 -9.2780417 -0.044199308 -0.012033648 -0.053405837 -0.06715844 -9.2780417 0 676800 -9.2780417 -9.2780417 0.0076670599 0.0066497351 0.053578763 -0.037227318 -9.2780417 0 676900 -9.2780417 -9.2780417 0.012910937 0.015244123 0.0085374011 0.014951287 -9.2780417 0 677000 -9.2780417 -9.2780417 -0.00069068703 0.0013267311 -0.00080298577 -0.0025958065 -9.2780417 0 677100 -9.2780417 -9.2780417 -0.00074041254 -8.0264005e-05 -0.0012350835 -0.00090589007 -9.2780417 0 677200 -9.2780417 -9.2780417 -0.00010532643 -8.7390874e-05 -0.00027875151 5.01631e-05 -9.2780417 0 677282 -9.2780417 -9.2780417 -1.6293684e-05 -0.00035432972 -0.00028803208 0.00059348075 -9.2780417 0 Loop time of 1.67987 on 1 procs for 661 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27803105195 -9.27804174615 -9.27804174615 Force two-norm initial, final = 0.012998 1.99014e-06 Force max component initial, final = 0.0119357 1.572e-06 Final line search alpha, max atom move = 1 1.572e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 94.62 Neigh | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.11 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.07044 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677282 -9.2780286 -9.2780286 -0.053299666 0.3258062 -0.26715666 -0.21854854 -9.2780286 0 677300 -9.2780286 -9.2780286 -0.038129264 -0.059589357 -0.014701482 -0.040096951 -9.2780286 0 677400 -9.2780286 -9.2780286 0.0013608027 0.00088935522 0.00069562779 0.0024974249 -9.2780286 0 677500 -9.2780286 -9.2780286 -0.0014556598 -0.00057951031 -0.0017012843 -0.0020861848 -9.2780286 0 677511 -9.2780286 -9.2780286 -0.00025641172 -0.00034943558 -0.00018086469 -0.0002389349 -9.2780286 0 Loop time of 0.92425 on 1 procs for 229 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27802856619 -9.27802860607 -9.27802860607 Force two-norm initial, final = 0.00126713 1.33268e-06 Force max component initial, final = 0.000863048 9.25632e-07 Final line search alpha, max atom move = 1 9.25632e-07 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88763 | 0.88763 | 0.88763 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 1.97 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Other | | 0.01814 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677511 -9.2788643 -9.2788643 -1.9930602 0.54366416 -1.6674979 -4.8553468 -9.2788643 0 677600 -9.2788772 -9.2788772 0.14643871 0.00035256414 0.33836607 0.10059751 -9.2788772 0 677700 -9.2788774 -9.2788774 0.0053627401 -0.065598414 0.056580431 0.025106203 -9.2788774 0 677800 -9.2788775 -9.2788775 -0.019494415 0.0025508454 -0.033081829 -0.027952262 -9.2788775 0 677900 -9.2788775 -9.2788775 0.00064929804 0.00014110558 -0.0013490599 0.0031558484 -9.2788775 0 678000 -9.2788775 -9.2788775 0.00028649291 -0.0024633588 0.0006059991 0.0027168384 -9.2788775 0 678018 -9.2788775 -9.2788775 0.00016541353 0.00038642221 -0.00012523985 0.00023505823 -9.2788775 0 Loop time of 1.64753 on 1 procs for 507 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27886434936 -9.27887746418 -9.27887746418 Force two-norm initial, final = 0.0139627 1.44614e-06 Force max component initial, final = 0.0128616 1.02353e-06 Final line search alpha, max atom move = 1 1.02353e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 94.65 Neigh | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 0.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.04 Other | | 0.07255 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678018 -9.2804792 -9.2804792 -3.1896692 1.8665483 -2.485411 -8.9501447 -9.2804792 0 678100 -9.2805245 -9.2805245 0.034042495 -0.037668017 0.13161074 0.0081847602 -9.2805245 0 678200 -9.2805246 -9.2805246 0.015381944 0.036979327 -0.017039849 0.026206354 -9.2805246 0 678300 -9.2805246 -9.2805246 0.0057492446 -0.0027991618 0.017217058 0.0028298378 -9.2805246 0 678400 -9.2805247 -9.2805247 0.0009232416 0.0026180397 0.00080331271 -0.00065162764 -9.2805247 0 678500 -9.2805247 -9.2805247 0.00043845479 -0.00075553542 0.0026676996 -0.00059679977 -9.2805247 0 678562 -9.2805247 -9.2805247 3.4496948e-06 1.1278649e-05 3.5069345e-06 -4.4364994e-06 -9.2805247 0 Loop time of 1.37571 on 1 procs for 544 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28047921641 -9.28052465451 -9.28052465451 Force two-norm initial, final = 0.0256307 3.57882e-08 Force max component initial, final = 0.0237067 2.98694e-08 Final line search alpha, max atom move = 1 2.98694e-08 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3089 | 1.3089 | 1.3089 | 0.0 | 95.14 Neigh | 0.0036616 | 0.0036616 | 0.0036616 | 0.0 | 0.27 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 1.09 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.04 Other | | 0.04748 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 678562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678562 -9.2828198 -9.2828198 -4.2347894 3.2799173 -3.358948 -12.625338 -9.2828198 0 678600 -9.2829048 -9.2829048 1.0266294 0.68630695 0.90524392 1.4883373 -9.2829048 0 678700 -9.2829104 -9.2829104 -0.21529882 0.052557789 -0.4403362 -0.25811807 -9.2829104 0 678800 -9.282912 -9.282912 -0.14918761 0.0029181829 -0.21244511 -0.23803589 -9.282912 0 678900 -9.2829121 -9.2829121 -0.050635122 -0.025852177 -0.054094964 -0.071958224 -9.2829121 0 679000 -9.2829122 -9.2829122 -0.042050909 -0.036085254 -0.067827022 -0.022240452 -9.2829122 0 679100 -9.2829122 -9.2829122 0.0031700256 0.0064817045 0.0019662483 0.001062124 -9.2829122 0 679175 -9.2829122 -9.2829122 -0.00044563143 -0.00032939576 -0.00045875935 -0.00054873917 -9.2829122 0 Loop time of 1.3725 on 1 procs for 613 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28281978184 -9.28291217082 -9.28291217082 Force two-norm initial, final = 0.036429 2.10571e-06 Force max component initial, final = 0.0334369 1.45333e-06 Final line search alpha, max atom move = 1 1.45333e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3019 | 1.3019 | 1.3019 | 0.0 | 94.85 Neigh | 0.003221 | 0.003221 | 0.003221 | 0.0 | 0.23 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 1.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.04931 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679175 -9.2858315 -9.2858315 -4.756659 4.5695643 -3.9258311 -14.91371 -9.2858315 0 679200 -9.2859588 -9.2859588 -0.75132453 -0.67487945 -0.99213204 -0.58696211 -9.2859588 0 679300 -9.285969 -9.285969 -0.18148799 -0.24394474 0.031222561 -0.33174179 -9.285969 0 679400 -9.2859697 -9.2859697 -0.049390221 0.03103639 -0.21831084 0.03910379 -9.2859697 0 679500 -9.2859703 -9.2859703 -0.082174584 0.074452676 -0.022543107 -0.29843332 -9.2859703 0 679600 -9.2859705 -9.2859705 0.0032530529 0.0045443245 0.0041861754 0.0010286589 -9.2859705 0 679700 -9.2859705 -9.2859705 -0.00051626231 -0.00034596749 -0.00018622653 -0.0010165929 -9.2859705 0 679800 -9.2859705 -9.2859705 -0.00033000963 -0.00090109486 -0.00091362514 0.00082469113 -9.2859705 0 679854 -9.2859705 -9.2859705 -2.4205776e-05 -1.0586771e-05 -1.4878018e-05 -4.7152538e-05 -9.2859705 0 Loop time of 1.57721 on 1 procs for 679 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28583146727 -9.28597050742 -9.28597050742 Force two-norm initial, final = 0.0435577 1.34752e-07 Force max component initial, final = 0.0394906 1.24864e-07 Final line search alpha, max atom move = 1 1.24864e-07 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 94.83 Neigh | 0.0062537 | 0.0062537 | 0.0062537 | 0.0 | 0.40 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 1.15 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.05635 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 679854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679854 -9.2893026 -9.2893026 -7.0454022 3.5497586 -5.9486683 -18.737297 -9.2893026 0 679900 -9.2894921 -9.2894921 0.1727538 -1.8168094 1.7494806 0.58559023 -9.2894921 0 680000 -9.289503 -9.289503 0.20572827 0.22630106 0.28779396 0.10308979 -9.289503 0 680100 -9.2895035 -9.2895035 0.11009983 0.21508093 0.088213039 0.027005506 -9.2895035 0 680200 -9.289504 -9.289504 0.1148171 0.097438122 0.14671966 0.10029352 -9.289504 0 680300 -9.289505 -9.289505 0.0012205669 0.011320052 0.00064347992 -0.0083018311 -9.289505 0 680400 -9.289505 -9.289505 0.00098194784 0.0021369198 0.00090892602 -0.00010000225 -9.289505 0 680500 -9.289505 -9.289505 6.8982254e-06 4.9284843e-06 6.2366183e-06 9.5295736e-06 -9.289505 0 680560 -9.289505 -9.289505 -1.3700321e-09 9.3671089e-08 -1.2145303e-07 2.3671846e-08 -9.289505 0 Loop time of 1.67203 on 1 procs for 706 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28930258572 -9.28950498686 -9.28950498686 Force two-norm initial, final = 0.0539553 4.09754e-09 Force max component initial, final = 0.0496053 7.51157e-10 Final line search alpha, max atom move = 0.5 3.75579e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 93.05 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.36 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 1.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.07294 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 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 : 680560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680560 -9.2929557 -9.2929557 -6.5512554 5.5396102 -6.9341168 -18.25926 -9.2929557 0 680600 -9.2931541 -9.2931541 0.077637995 0.006867871 -0.61867513 0.84472125 -9.2931541 0 680700 -9.2931658 -9.2931658 -0.23228244 -0.086932186 -0.40702764 -0.20288749 -9.2931658 0 680800 -9.2931664 -9.2931664 0.21304367 0.1904292 0.21901299 0.22968883 -9.2931664 0 680900 -9.2931666 -9.2931666 -0.032264741 -0.069858984 0.011303032 -0.038238272 -9.2931666 0 681000 -9.2931667 -9.2931667 6.0976652e-05 -0.00082189404 -0.002022563 0.003027387 -9.2931667 0 681100 -9.2931667 -9.2931667 0.00012485483 0.00011552402 3.7279434e-05 0.00022176104 -9.2931667 0 681200 -9.2931667 -9.2931667 6.9795941e-08 5.8646717e-08 6.0160987e-08 9.0580119e-08 -9.2931667 0 681300 -9.2931667 -9.2931667 -7.574708e-09 1.5993505e-08 -4.3401296e-09 -3.4377499e-08 -9.2931667 0 681325 -9.2931667 -9.2931667 -4.4119282e-09 1.6559091e-10 -8.6549077e-09 -4.746468e-09 -9.2931667 0 Loop time of 2.07394 on 1 procs for 765 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 = -9.29295565457 -9.2931666557 -9.2931666557 Force two-norm initial, final = 0.0548161 3.06039e-11 Force max component initial, final = 0.0483262 2.29029e-11 Final line search alpha, max atom move = 1 2.29029e-11 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 93.98 Neigh | 0.0064728 | 0.0064728 | 0.0064728 | 0.0 | 0.31 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.99 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.09674 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 681325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681325 -9.2962075 -9.2962075 -6.00517 5.7460158 -7.7076472 -16.053879 -9.2962075 0 681400 -9.296366 -9.296366 -0.028860771 0.28445606 -0.063909555 -0.30712882 -9.296366 0 681500 -9.296367 -9.296367 0.0069486705 0.042701013 -0.024520155 0.0026651534 -9.296367 0 681600 -9.2963671 -9.2963671 -0.048059896 -0.091168353 -0.05938975 0.0063784132 -9.2963671 0 681700 -9.2963672 -9.2963672 -0.017701904 -0.13395792 0.084406106 -0.0035538991 -9.2963672 0 681800 -9.2963673 -9.2963673 3.5568407e-06 0.00061010016 -0.00025116363 -0.00034826601 -9.2963673 0 681900 -9.2963673 -9.2963673 0.00044039304 0.0005506928 7.6254339e-05 0.00069423198 -9.2963673 0 682000 -9.2963673 -9.2963673 -0.00022947309 -0.0004113186 -3.3095421e-05 -0.00024400524 -9.2963673 0 682031 -9.2963673 -9.2963673 -9.1460826e-09 1.1185864e-07 -1.5691903e-07 1.7622141e-08 -9.2963673 0 Loop time of 2.63582 on 1 procs for 706 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29620753259 -9.29636725341 -9.29636725341 Force two-norm initial, final = 0.0504349 2.2755e-08 Force max component initial, final = 0.0424775 5.51816e-09 Final line search alpha, max atom move = 0.5 2.75908e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4675 | 2.4675 | 2.4675 | 0.0 | 93.61 Neigh | 0.0055358 | 0.0055358 | 0.0055358 | 0.0 | 0.21 Comm | 0.059431 | 0.059431 | 0.059431 | 0.0 | 2.25 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.03 Other | | 0.1024 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682031 -9.2982596 -9.2982596 -3.4623201 7.4500888 -7.9775917 -9.8594574 -9.2982596 0 682100 -9.2983223 -9.2983223 0.070974779 0.041144603 0.073730871 0.098048861 -9.2983223 0 682200 -9.2983227 -9.2983227 -0.032370284 -0.0052765817 -0.015338662 -0.076495609 -9.2983227 0 682300 -9.2983227 -9.2983227 0.0014454002 0.0012297335 0.0009345824 0.0021718846 -9.2983227 0 682400 -9.2983227 -9.2983227 4.1009658e-08 3.6705078e-06 9.5026068e-06 -1.3050086e-05 -9.2983227 0 682406 -9.2983227 -9.2983227 3.4820731e-07 6.5002185e-08 5.7344801e-07 4.0617174e-07 -9.2983227 0 Loop time of 1.57924 on 1 procs for 375 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29825955911 -9.29832270295 -9.29832270295 Force two-norm initial, final = 0.039362 1.91827e-08 Force max component initial, final = 0.0260815 4.08763e-09 Final line search alpha, max atom move = 0.5 2.04382e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 96.17 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.09 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 0.65 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.03 Other | | 0.04834 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682406 -9.2981777 -9.2981777 0.34185528 8.0730028 -7.5741925 0.52675561 -9.2981777 0 682500 -9.2981821 -9.2981821 0.00038399506 -0.00034864718 0.00073557753 0.00076505481 -9.2981821 0 682600 -9.2981821 -9.2981821 2.4993868e-05 3.5470537e-05 5.7061056e-06 3.3804962e-05 -9.2981821 0 682700 -9.2981821 -9.2981821 4.0420813e-07 3.95435e-07 4.6437416e-07 3.5281524e-07 -9.2981821 0 682800 -9.2981821 -9.2981821 6.3525014e-09 -1.8449141e-09 -1.6996864e-08 3.7899282e-08 -9.2981821 0 682900 -9.2981821 -9.2981821 1.9747902e-09 1.3334525e-09 4.414215e-10 4.1494966e-09 -9.2981821 0 682946 -9.2981821 -9.2981821 -1.2131365e-10 -7.3091266e-10 -1.6794988e-10 5.349216e-10 -9.2981821 0 Loop time of 1.21408 on 1 procs for 540 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29817771641 -9.29818213407 -9.29818213407 Force two-norm initial, final = 0.0293144 2.48931e-12 Force max component initial, final = 0.021353 1.93287e-12 Final line search alpha, max atom move = 1 1.93287e-12 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014427 | 0.014427 | 0.014427 | 0.0 | 1.19 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.04546 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682946 -9.2953591 -9.2953591 5.9171002 8.3238548 -5.66002 15.087466 -9.2953591 0 683000 -9.2954781 -9.2954781 0.15282769 0.17702104 0.20701206 0.074449976 -9.2954781 0 683100 -9.2954804 -9.2954804 -0.10560838 -0.048366304 -0.11341988 -0.15503897 -9.2954804 0 683200 -9.2954805 -9.2954805 -0.060154577 -0.14058198 0.0007232269 -0.040604978 -9.2954805 0 683300 -9.2954807 -9.2954807 -0.085115285 -0.085390775 -0.097451998 -0.072503081 -9.2954807 0 683400 -9.2954808 -9.2954808 0.00011659472 0.0031888076 0.0060056209 -0.0088446443 -9.2954808 0 683500 -9.2954808 -9.2954808 2.7423058e-06 1.0322183e-05 4.5179749e-06 -6.6132407e-06 -9.2954808 0 683592 -9.2954808 -9.2954808 5.3997533e-07 -1.9286008e-06 7.5046687e-07 2.7980599e-06 -9.2954808 0 Loop time of 1.55111 on 1 procs for 646 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.295359063 -9.29548081826 -9.29548081826 Force two-norm initial, final = 0.0487639 9.45276e-09 Force max component initial, final = 0.0399067 7.40064e-09 Final line search alpha, max atom move = 1 7.40064e-09 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 93.75 Neigh | 0.0024834 | 0.0024834 | 0.0024834 | 0.0 | 0.16 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 1.77 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.06625 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683592 -9.2900229 -9.2900229 10.83086 8.1429595 -4.8049643 29.154584 -9.2900229 0 683600 -9.2903159 -9.2903159 -1.3142596 -1.1931102 -0.61396201 -2.1357066 -9.2903159 0 683700 -9.2904538 -9.2904538 -0.43943841 -0.023975866 -0.19377577 -1.1005636 -9.2904538 0 683800 -9.290456 -9.290456 -0.057984091 0.12116221 -0.082089221 -0.21302526 -9.290456 0 683900 -9.2904561 -9.2904561 -0.0013598824 0.032842184 0.0078059328 -0.044727764 -9.2904561 0 684000 -9.2904562 -9.2904562 0.0069564571 -0.0031114117 0.017711788 0.0062689945 -9.2904562 0 684100 -9.2904562 -9.2904562 -1.3884103e-05 -0.00033330194 0.00022419801 6.7451632e-05 -9.2904562 0 684200 -9.2904562 -9.2904562 3.9557517e-07 -3.2226196e-05 -5.4388397e-06 3.8851761e-05 -9.2904562 0 684221 -9.2904562 -9.2904562 -4.9337489e-05 5.9222047e-06 -0.00011153413 -4.2400542e-05 -9.2904562 0 Loop time of 1.40223 on 1 procs for 629 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29002287406 -9.2904561764 -9.2904561764 Force two-norm initial, final = 0.0828839 3.1879e-07 Force max component initial, final = 0.0771301 2.95214e-07 Final line search alpha, max atom move = 1 2.95214e-07 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 93.91 Neigh | 0.013254 | 0.013254 | 0.013254 | 0.0 | 0.95 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 1.30 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.05306 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 684221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684221 -9.2831158 -9.2831158 13.199731 4.5556443 -3.3698934 38.413441 -9.2831158 0 684300 -9.283852 -9.283852 0.68527845 1.1904798 0.40146579 0.4638897 -9.283852 0 684400 -9.2838583 -9.2838583 -0.0065294577 -0.16429107 0.11740912 0.027293577 -9.2838583 0 684500 -9.2838596 -9.2838596 0.20408829 -0.10450988 0.54040453 0.17637023 -9.2838596 0 684600 -9.2838615 -9.2838615 -0.050264664 0.23063719 -0.22086731 -0.16056388 -9.2838615 0 684700 -9.2838617 -9.2838617 -0.0049226517 -0.014787845 0.0017500462 -0.0017301567 -9.2838617 0 684800 -9.2838618 -9.2838618 0.0048538903 0.0049215946 0.0033904939 0.0062495823 -9.2838618 0 684900 -9.2838618 -9.2838618 -6.5191114e-05 -7.0350029e-05 0.00014038094 -0.00026560425 -9.2838618 0 685000 -9.2838618 -9.2838618 -2.1454167e-05 -4.4787618e-05 6.9106268e-05 -8.8681152e-05 -9.2838618 0 685097 -9.2838618 -9.2838618 9.7533675e-07 1.1941559e-06 1.6028886e-06 1.2896572e-07 -9.2838618 0 Loop time of 2.13789 on 1 procs for 876 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28311580395 -9.28386175048 -9.28386175048 Force two-norm initial, final = 0.105365 5.31418e-09 Force max component initial, final = 0.101663 4.24421e-09 Final line search alpha, max atom move = 1 4.24421e-09 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0241 | 2.0241 | 2.0241 | 0.0 | 94.68 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 0.51 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 1.07 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.04 Other | | 0.07906 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 685097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685097 -9.2755969 -9.2755969 15.706154 2.8800723 -1.3428918 45.581282 -9.2755969 0 685100 -9.275677 -9.275677 12.807822 7.2577921 6.7662282 24.399447 -9.275677 0 685200 -9.276573 -9.276573 -0.33237184 -0.31251688 -0.35554911 -0.32904953 -9.276573 0 685300 -9.2765778 -9.2765778 0.0012398531 -0.0067178661 -0.18372218 0.1941596 -9.2765778 0 685400 -9.2765779 -9.2765779 -0.01130985 -0.019131012 -0.017850475 0.003051938 -9.2765779 0 685500 -9.2765779 -9.2765779 0.00030403804 0.00017050428 0.00013325307 0.00060835677 -9.2765779 0 685551 -9.2765779 -9.2765779 5.2978382e-05 6.9475933e-05 7.2356933e-05 1.7102281e-05 -9.2765779 0 Loop time of 1.04287 on 1 procs for 454 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 = -9.27559694707 -9.27657785635 -9.27657785635 Force two-norm initial, final = 0.123909 3.62652e-07 Force max component initial, final = 0.120688 1.91685e-07 Final line search alpha, max atom move = 1 1.91685e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98032 | 0.98032 | 0.98032 | 0.0 | 94.00 Neigh | 0.011681 | 0.011681 | 0.011681 | 0.0 | 1.12 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 1.22 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.05 Other | | 0.03757 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 685551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685551 -9.2682882 -9.2682882 16.249119 2.2075766 -0.78498945 47.32477 -9.2682882 0 685600 -9.2692806 -9.2692806 -0.2051703 0.018269547 -0.25568797 -0.37809247 -9.2692806 0 685700 -9.2693139 -9.2693139 0.070706372 0.07505457 0.056420715 0.080643832 -9.2693139 0 685800 -9.2693141 -9.2693141 0.0089807227 0.009916707 0.014875841 0.0021496204 -9.2693141 0 685900 -9.2693141 -9.2693141 0.004887354 0.012716399 0.011035437 -0.0090897733 -9.2693141 0 685911 -9.2693141 -9.2693141 -0.0007327985 -0.00072808163 -0.00075844801 -0.00071186585 -9.2693141 0 Loop time of 0.920151 on 1 procs for 360 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26828818426 -9.26931412875 -9.26931412875 Force two-norm initial, final = 0.128472 3.92322e-06 Force max component initial, final = 0.125374 2.01043e-06 Final line search alpha, max atom move = 1 2.01043e-06 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86216 | 0.86216 | 0.86216 | 0.0 | 93.70 Neigh | 0.014483 | 0.014483 | 0.014483 | 0.0 | 1.57 Comm | 0.011944 | 0.011944 | 0.011944 | 0.0 | 1.30 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.04 Other | | 0.03107 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 685911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685911 -9.2615993 -9.2615993 15.987672 1.1338382 0.37051603 46.458662 -9.2615993 0 686000 -9.2625421 -9.2625421 -0.82695326 -0.51797368 -1.4536745 -0.50921162 -9.2625421 0 686100 -9.2625514 -9.2625514 -0.12480573 -0.33540251 0.016273435 -0.055288125 -9.2625514 0 686200 -9.2625541 -9.2625541 0.27437919 0.52204545 0.097643196 0.20344893 -9.2625541 0 686300 -9.2625559 -9.2625559 -0.13059707 -0.22734866 -0.057491507 -0.10695105 -9.2625559 0 686400 -9.2625563 -9.2625563 -0.045835826 0.016152384 0.010973305 -0.16463317 -9.2625563 0 686500 -9.2625563 -9.2625563 0.016415157 0.039988184 -0.0013599235 0.01061721 -9.2625563 0 686600 -9.2625563 -9.2625563 -0.0052376661 -0.0045637901 -0.0097690297 -0.0013801785 -9.2625563 0 686700 -9.2625563 -9.2625563 -0.0019882827 -0.0034245472 0.0010014532 -0.0035417542 -9.2625563 0 686800 -9.2625563 -9.2625563 0.00017749184 0.00030048061 0.00012866143 0.00010333347 -9.2625563 0 686802 -9.2625563 -9.2625563 -5.0603359e-05 -0.00048837473 0.0001081945 0.00022837016 -9.2625563 0 Loop time of 2.79779 on 1 procs for 891 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 = -9.26159927171 -9.26255631629 -9.26255631629 Force two-norm initial, final = 0.125915 1.55308e-06 Force max component initial, final = 0.123154 1.29551e-06 Final line search alpha, max atom move = 1 1.29551e-06 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5823 | 2.5823 | 2.5823 | 0.0 | 92.30 Neigh | 0.0086412 | 0.0086412 | 0.0086412 | 0.0 | 0.31 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 0.86 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.1816 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 686802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686802 -9.2557697 -9.2557697 13.191332 -1.6903346 -0.14765642 41.411987 -9.2557697 0 686900 -9.2565411 -9.2565411 0.015576532 -0.13435457 0.10689096 0.074193198 -9.2565411 0 687000 -9.2565418 -9.2565418 -0.017603371 0.037220599 0.0095379539 -0.099568666 -9.2565418 0 687100 -9.2565419 -9.2565419 0.0097091363 0.031923967 0.016865097 -0.019661655 -9.2565419 0 687200 -9.2565419 -9.2565419 -0.001846209 0.0031911475 -0.0011056817 -0.0076240928 -9.2565419 0 687300 -9.2565419 -9.2565419 -5.4296582e-05 0.00055238204 -0.00056402629 -0.00015124549 -9.2565419 0 687395 -9.2565419 -9.2565419 1.2772279e-05 5.2268435e-05 -3.7106749e-05 2.3155152e-05 -9.2565419 0 Loop time of 1.38539 on 1 procs for 593 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 = -9.2557697234 -9.25654189681 -9.25654189681 Force two-norm initial, final = 0.112354 1.85443e-07 Force max component initial, final = 0.109844 1.38729e-07 Final line search alpha, max atom move = 1 1.38729e-07 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 94.17 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 0.74 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 1.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.05269 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 687395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687395 -9.2555957 -9.2555957 1.8995321 0.46045251 -0.68576898 5.9239129 -9.2555957 0 687400 -9.2556066 -9.2556066 -4.2015744 -2.2450135 -3.1494937 -7.2102161 -9.2556066 0 687500 -9.2556133 -9.2556133 0.072070191 0.11913616 0.073067775 0.024006642 -9.2556133 0 687600 -9.2556133 -9.2556133 9.1356276e-05 -0.00067014484 0.0020836309 -0.0011394173 -9.2556133 0 687700 -9.2556133 -9.2556133 -0.0031202444 0.0029721951 -0.0047046011 -0.0076283271 -9.2556133 0 687800 -9.2556133 -9.2556133 -4.9656198e-05 -0.00028784244 0.00011523652 2.3637328e-05 -9.2556133 0 687900 -9.2556133 -9.2556133 0.00022256032 0.00021243357 0.00021699756 0.00023824985 -9.2556133 0 688000 -9.2556133 -9.2556133 -3.8905576e-05 -5.5194162e-05 -8.560669e-05 2.4084124e-05 -9.2556133 0 688038 -9.2556133 -9.2556133 1.2491999e-05 -1.0425244e-05 6.1158588e-05 -1.3257347e-05 -9.2556133 0 Loop time of 2.09623 on 1 procs for 643 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25559565288 -9.25561332335 -9.25561332335 Force two-norm initial, final = 0.0162064 1.71663e-07 Force max component initial, final = 0.0157214 1.62324e-07 Final line search alpha, max atom move = 1 1.62324e-07 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9883 | 1.9883 | 1.9883 | 0.0 | 94.85 Neigh | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 0.12 Comm | 0.037399 | 0.037399 | 0.037399 | 0.0 | 1.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.0672 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 688038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688038 -9.2497821 -9.2497821 11.192807 -2.1556971 -0.29772246 36.031839 -9.2497821 0 688100 -9.2503682 -9.2503682 0.28721988 0.19468558 0.23557255 0.43140151 -9.2503682 0 688200 -9.2503837 -9.2503837 0.39187292 0.36159014 0.41751092 0.39651769 -9.2503837 0 688300 -9.2503839 -9.2503839 -0.049568433 -0.077704834 -0.088626968 0.017626502 -9.2503839 0 688400 -9.250384 -9.250384 0.023259599 0.018330117 0.019431803 0.032016877 -9.250384 0 688500 -9.250384 -9.250384 -0.007602567 -0.033313701 -0.0059451295 0.01645113 -9.250384 0 688600 -9.250384 -9.250384 -0.0038467566 -0.01846899 0.0073644783 -0.0004357583 -9.250384 0 688700 -9.250384 -9.250384 0.0087339134 0.004266956 0.012747594 0.0091871904 -9.250384 0 688800 -9.250384 -9.250384 -0.0042589652 -0.0038864151 -0.0031383259 -0.0057521546 -9.250384 0 688886 -9.250384 -9.250384 -6.0353982e-05 -0.0001080339 -9.7884807e-05 2.485676e-05 -9.250384 0 Loop time of 2.82009 on 1 procs for 848 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 = -9.24978211645 -9.25038404178 -9.25038404178 Force two-norm initial, final = 0.0979178 6.13937e-07 Force max component initial, final = 0.095633 2.86899e-07 Final line search alpha, max atom move = 1 2.86899e-07 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6471 | 2.6471 | 2.6471 | 0.0 | 93.86 Neigh | 0.040072 | 0.040072 | 0.040072 | 0.0 | 1.42 Comm | 0.03757 | 0.03757 | 0.03757 | 0.0 | 1.33 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.04 Other | | 0.09423 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 688886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688886 -9.2455388 -9.2455388 9.3589364 -2.3745607 -0.22787473 30.679245 -9.2455388 0 688900 -9.245896 -9.245896 3.9985352 0.19268574 8.9912485 2.8116712 -9.245896 0 689000 -9.2459771 -9.2459771 -0.16151589 -0.10213432 -0.21999418 -0.16241917 -9.2459771 0 689100 -9.2459773 -9.2459773 0.078661021 0.065584567 0.059733086 0.11066541 -9.2459773 0 689200 -9.2459773 -9.2459773 -0.044845497 -0.079237593 0.010939906 -0.066238805 -9.2459773 0 689300 -9.2459773 -9.2459773 0.00050805611 0.007390009 0.00047843371 -0.0063442744 -9.2459773 0 689400 -9.2459773 -9.2459773 0.0035983338 -0.00014161787 0.0074401206 0.0034964986 -9.2459773 0 689485 -9.2459773 -9.2459773 -0.0011494235 -0.0019291837 -0.00037794176 -0.001141145 -9.2459773 0 Loop time of 1.36663 on 1 procs for 599 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 = -9.245538802 -9.24597734715 -9.24597734715 Force two-norm initial, final = 0.0834783 6.09134e-06 Force max component initial, final = 0.0814676 5.12532e-06 Final line search alpha, max atom move = 1 5.12532e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 94.72 Neigh | 0.0045781 | 0.0045781 | 0.0045781 | 0.0 | 0.33 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 1.17 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.05081 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 689485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689485 -9.242035 -9.242035 8.2312784 -1.781029 0.1427718 26.332092 -9.242035 0 689500 -9.2422957 -9.2422957 -6.7769449 -12.685423 -4.3171199 -3.3282917 -9.2422957 0 689600 -9.242351 -9.242351 0.39935126 -0.21231472 0.75445973 0.65590876 -9.242351 0 689700 -9.2423519 -9.2423519 0.0043229517 0.017741702 -0.1175931 0.11282026 -9.2423519 0 689800 -9.2423519 -9.2423519 -0.0018204837 0.033821054 -0.036674223 -0.0026082821 -9.2423519 0 689900 -9.2423519 -9.2423519 0.0047844644 0.020381338 -0.00019394997 -0.0058339951 -9.2423519 0 690000 -9.2423519 -9.2423519 -0.0046009047 -0.00013144297 -0.0051006591 -0.008570612 -9.2423519 0 690100 -9.2423519 -9.2423519 -5.1998583e-05 -0.0006590932 -5.7478494e-05 0.00056057595 -9.2423519 0 690192 -9.2423519 -9.2423519 1.8477988e-07 3.1207073e-07 1.5653974e-07 8.5729159e-08 -9.2423519 0 Loop time of 1.92423 on 1 procs for 707 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 = -9.24203497897 -9.24235194733 -9.24235194733 Force two-norm initial, final = 0.0715354 2.74748e-08 Force max component initial, final = 0.0699532 5.17681e-09 Final line search alpha, max atom move = 0.5 2.58841e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.83 | 1.83 | 1.83 | 0.0 | 95.10 Neigh | 0.0058172 | 0.0058172 | 0.0058172 | 0.0 | 0.30 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 1.09 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.06637 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690192 -9.2392581 -9.2392581 6.5386736 -1.6019235 0.1347717 21.083172 -9.2392581 0 690200 -9.2393945 -9.2393945 2.7636689 7.5396525 3.8111174 -3.0597634 -9.2393945 0 690300 -9.2394634 -9.2394634 -0.21459139 -0.22220096 -0.11771274 -0.30386048 -9.2394634 0 690400 -9.2394639 -9.2394639 -0.0011612291 0.01475092 0.0024471025 -0.02068171 -9.2394639 0 690500 -9.2394639 -9.2394639 0.0012425048 -0.031693734 0.0076394447 0.027781803 -9.2394639 0 690600 -9.239464 -9.239464 -0.00050230233 -0.0007792013 -0.00076214496 3.4439277e-05 -9.239464 0 690700 -9.239464 -9.239464 -0.001421447 -0.0024224083 -0.0034071855 0.0015652528 -9.239464 0 690800 -9.239464 -9.239464 -2.3929027e-06 -3.8729547e-06 -3.7527598e-06 4.4700641e-07 -9.239464 0 690900 -9.239464 -9.239464 -1.3880474e-07 -8.7863172e-08 -3.8803532e-07 5.9484275e-08 -9.239464 0 690948 -9.239464 -9.239464 -5.9142584e-07 1.8271099e-07 -1.6205504e-06 -3.3643815e-07 -9.239464 0 Loop time of 3.3584 on 1 procs for 756 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23925812063 -9.23946395084 -9.23946395084 Force two-norm initial, final = 0.0573099 4.60858e-09 Force max component initial, final = 0.0560301 4.30793e-09 Final line search alpha, max atom move = 1 4.30793e-09 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2092 | 3.2092 | 3.2092 | 0.0 | 95.56 Neigh | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 0.21 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.03 Other | | 0.1078 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690948 -9.2371532 -9.2371532 4.9351056 -1.313428 0.10847052 16.010274 -9.2371532 0 691000 -9.2372704 -9.2372704 0.22021158 0.38258249 0.70728969 -0.42923745 -9.2372704 0 691100 -9.2372734 -9.2372734 0.01018544 0.034653712 -0.049093069 0.044995678 -9.2372734 0 691200 -9.2372735 -9.2372735 -0.039672967 0.00012601094 -0.063952406 -0.055192505 -9.2372735 0 691300 -9.2372736 -9.2372736 -0.030366745 -0.00053147764 -0.044766863 -0.045801896 -9.2372736 0 691400 -9.2372737 -9.2372737 -0.0044231943 0.002246202 -0.0083828437 -0.0071329411 -9.2372737 0 691500 -9.2372737 -9.2372737 0.0039708191 0.0057291393 0.0083036143 -0.0021202961 -9.2372737 0 691559 -9.2372737 -9.2372737 -0.00013496252 0.00024082395 -0.00044990906 -0.00019580243 -9.2372737 0 Loop time of 1.6381 on 1 procs for 611 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23715320859 -9.23727365104 -9.23727365104 Force two-norm initial, final = 0.0435414 1.53814e-06 Force max component initial, final = 0.0425616 1.19629e-06 Final line search alpha, max atom move = 1 1.19629e-06 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 93.58 Neigh | 0.0042331 | 0.0042331 | 0.0042331 | 0.0 | 0.26 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 1.05 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.04 Other | | 0.08296 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691559 -9.2356878 -9.2356878 3.4163285 -0.95502768 0.072517096 11.131496 -9.2356878 0 691600 -9.2357425 -9.2357425 0.18102743 0.12512717 0.41736826 0.00058684932 -9.2357425 0 691700 -9.2357454 -9.2357454 -0.062348403 0.09157848 -0.51118441 0.23256072 -9.2357454 0 691800 -9.2357463 -9.2357463 -0.20322214 -0.1413172 -0.23787251 -0.23047672 -9.2357463 0 691900 -9.2357467 -9.2357467 -0.03506353 0.01624958 0.0036361802 -0.12507635 -9.2357467 0 692000 -9.235747 -9.235747 -0.0022540929 -0.0034220923 0.0019459799 -0.0052861662 -9.235747 0 692100 -9.235747 -9.235747 0.001002332 0.001875499 -0.00079896025 0.0019304574 -9.235747 0 692200 -9.235747 -9.235747 -0.00026028948 -0.00052005704 0.00020249799 -0.00046330939 -9.235747 0 692300 -9.235747 -9.235747 4.4955672e-07 3.3828932e-06 -2.2565588e-06 2.2233573e-07 -9.235747 0 692378 -9.235747 -9.235747 -6.700065e-09 3.6551637e-07 -3.6759268e-07 -1.8023892e-08 -9.235747 0 Loop time of 2.05679 on 1 procs for 819 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23568782751 -9.23574698672 -9.23574698672 Force two-norm initial, final = 0.0302829 2.53821e-09 Force max component initial, final = 0.029599 9.7759e-10 Final line search alpha, max atom move = 1 9.7759e-10 Iterations, force evaluations = 819 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9422 | 1.9422 | 1.9422 | 0.0 | 94.43 Neigh | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 0.17 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 1.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.05 Other | | 0.08728 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 692378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692378 -9.2348384 -9.2348384 1.9706974 -0.55899415 0.03319552 6.4378908 -9.2348384 0 692400 -9.2348565 -9.2348565 0.0055802754 -0.061197354 -0.027224827 0.10516301 -9.2348565 0 692500 -9.2348584 -9.2348584 0.034503157 0.051298391 0.023925099 0.028285981 -9.2348584 0 692600 -9.2348585 -9.2348585 0.00062010899 -0.018116874 0.013609197 0.0063680041 -9.2348585 0 692700 -9.2348585 -9.2348585 -0.00026870438 0.0014811506 -0.0042330912 0.0019458275 -9.2348585 0 692800 -9.2348585 -9.2348585 0.00065478187 0.0012529271 8.9882911e-05 0.00062153562 -9.2348585 0 692900 -9.2348585 -9.2348585 5.7275661e-05 6.5281641e-05 0.0001199952 -1.3449855e-05 -9.2348585 0 692986 -9.2348585 -9.2348585 5.0976332e-06 5.8485434e-07 1.2780726e-05 1.9273194e-06 -9.2348585 0 Loop time of 1.47183 on 1 procs for 608 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23483840933 -9.23485853081 -9.23485853081 Force two-norm initial, final = 0.0175159 3.44825e-08 Force max component initial, final = 0.0171214 3.39932e-08 Final line search alpha, max atom move = 1 3.39932e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 95.14 Neigh | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.16 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 1.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.05194 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 692986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692986 -9.2345911 -9.2345911 0.58303722 -0.14921436 -0.0080474559 1.9063735 -9.2345911 0 693000 -9.2345926 -9.2345926 0.46983962 0.073997505 0.85327913 0.48224222 -9.2345926 0 693100 -9.2345929 -9.2345929 0.0044883588 0.0023406055 0.0034895449 0.0076349262 -9.2345929 0 693200 -9.2345929 -9.2345929 0.00096865374 0.0014481015 0.00077971889 0.00067814085 -9.2345929 0 693300 -9.2345929 -9.2345929 6.7512163e-05 0.00037636412 0.0009083101 -0.0010821377 -9.2345929 0 693354 -9.2345929 -9.2345929 -2.623874e-06 -8.0450004e-06 0.00012294458 -0.0001227712 -9.2345929 0 Loop time of 0.970629 on 1 procs for 368 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23459109171 -9.23459288783 -9.23459288783 Force two-norm initial, final = 0.00518336 5.31197e-07 Force max component initial, final = 0.00507047 3.2701e-07 Final line search alpha, max atom move = 1 3.2701e-07 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.874 | 0.874 | 0.874 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 2.70 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.06994 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693354 -9.2349422 -9.2349422 -0.76205418 0.25386979 -0.049010129 -2.4910222 -9.2349422 0 693400 -9.2349452 -9.2349452 -0.03871429 -0.057072645 -0.049820175 -0.0092500508 -9.2349452 0 693500 -9.2349453 -9.2349453 -0.013719561 -0.015456691 -0.021082066 -0.0046199275 -9.2349453 0 693600 -9.2349453 -9.2349453 0.00029805588 -0.003334665 -0.0013883979 0.0056172305 -9.2349453 0 693700 -9.2349453 -9.2349453 5.9770004e-05 4.084376e-05 5.5423799e-05 8.3042454e-05 -9.2349453 0 693714 -9.2349453 -9.2349453 1.3206128e-08 -1.3306613e-06 -9.9488105e-07 2.3651607e-06 -9.2349453 0 Loop time of 0.724623 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 = -9.23494215299 -9.23494527545 -9.23494527545 Force two-norm initial, final = 0.00678784 2.54118e-08 Force max component initial, final = 0.00662568 6.29091e-09 Final line search alpha, max atom move = 0.5 3.14545e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68595 | 0.68595 | 0.68595 | 0.0 | 94.66 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Comm | 0.009048 | 0.009048 | 0.009048 | 0.0 | 1.25 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.02844 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693714 -9.2358981 -9.2358981 -2.0796246 0.63238888 -0.088725204 -6.7825376 -9.2358981 0 693800 -9.2359209 -9.2359209 -0.087751424 -0.063350911 -0.23481576 0.034912395 -9.2359209 0 693900 -9.2359214 -9.2359214 -0.14204025 -0.14882499 -0.16497026 -0.1123255 -9.2359214 0 694000 -9.2359217 -9.2359217 0.0072960132 0.027551553 -0.015764743 0.01010123 -9.2359217 0 694100 -9.2359217 -9.2359217 -0.00052346044 -0.0036057718 -0.00064729473 0.0026826852 -9.2359217 0 694200 -9.2359217 -9.2359217 -0.0020068712 -0.0025344326 -0.0029642278 -0.00052195318 -9.2359217 0 694272 -9.2359217 -9.2359217 2.9779077e-06 2.2583427e-05 -1.2810106e-05 -8.3959736e-07 -9.2359217 0 Loop time of 1.44867 on 1 procs for 558 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23589807232 -9.23592166338 -9.23592166338 Force two-norm initial, final = 0.0184652 7.04e-08 Force max component initial, final = 0.0180396 6.00585e-08 Final line search alpha, max atom move = 1 6.00585e-08 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3533 | 1.3533 | 1.3533 | 0.0 | 93.42 Neigh | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.11 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 1.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.04 Other | | 0.07817 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694272 -9.2374754 -9.2374754 -3.3834925 0.96892446 -0.12529243 -10.99411 -9.2374754 0 694300 -9.2375311 -9.2375311 -0.6804922 -0.042551587 0.028066617 -2.0269916 -9.2375311 0 694400 -9.2375376 -9.2375376 -0.052725011 -0.17674743 -0.16024058 0.17881298 -9.2375376 0 694500 -9.2375385 -9.2375385 -0.0095940128 0.033734834 0.00028396909 -0.062800842 -9.2375385 0 694600 -9.2375386 -9.2375386 -0.0069889111 -0.047924298 -0.0024626175 0.029420183 -9.2375386 0 694700 -9.2375386 -9.2375386 -0.0017196889 0.0019752992 -0.0043236057 -0.0028107603 -9.2375386 0 694800 -9.2375386 -9.2375386 -0.0001542094 -2.5821308e-05 -0.00016481992 -0.00027198698 -9.2375386 0 694900 -9.2375386 -9.2375386 -3.15038e-05 1.8978732e-05 -9.3267738e-05 -2.0222394e-05 -9.2375386 0 695000 -9.2375386 -9.2375386 4.4380351e-06 1.5415243e-05 1.4172462e-05 -1.62736e-05 -9.2375386 0 695018 -9.2375386 -9.2375386 -3.7856948e-07 -2.9077215e-06 -2.1250787e-06 3.8970917e-06 -9.2375386 0 Loop time of 2.32433 on 1 procs for 746 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23747535041 -9.23753857068 -9.23753857068 Force two-norm initial, final = 0.029917 1.4569e-08 Force max component initial, final = 0.029238 1.0364e-08 Final line search alpha, max atom move = 1 1.0364e-08 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2061 | 2.2061 | 2.2061 | 0.0 | 94.91 Neigh | 0.0029242 | 0.0029242 | 0.0029242 | 0.0 | 0.13 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 0.87 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.03 Other | | 0.09421 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 695018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695018 -9.2396999 -9.2396999 -4.6853337 1.2447438 -0.15632858 -15.144416 -9.2396999 0 695100 -9.2398183 -9.2398183 0.18045275 -0.15731975 0.57722417 0.12145383 -9.2398183 0 695200 -9.2398205 -9.2398205 0.11236338 -0.14173687 0.1344438 0.34438322 -9.2398205 0 695300 -9.2398213 -9.2398213 0.16149827 0.096032377 0.13112017 0.25734225 -9.2398213 0 695400 -9.2398222 -9.2398222 -0.046413256 -0.33503455 -0.0026524393 0.19844723 -9.2398222 0 695500 -9.2398224 -9.2398224 -0.04610603 0.0085461582 -0.039393989 -0.10747026 -9.2398224 0 695600 -9.2398224 -9.2398224 -0.017439427 -0.00081597303 -0.0071166355 -0.044385673 -9.2398224 0 695700 -9.2398224 -9.2398224 -0.0014589353 -0.0047215889 -0.0012504811 0.0015952641 -9.2398224 0 695800 -9.2398224 -9.2398224 0.0023874928 0.0036759525 0.0028222537 0.00066427215 -9.2398224 0 695900 -9.2398224 -9.2398224 0.00011445241 -0.00044432135 0.00042236453 0.00036531404 -9.2398224 0 695950 -9.2398224 -9.2398224 -2.9903944e-05 0.00028280533 -0.00014843556 -0.0002240816 -9.2398224 0 Loop time of 2.42674 on 1 procs for 932 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23969994774 -9.23982238587 -9.23982238587 Force two-norm initial, final = 0.0411897 1.04263e-06 Force max component initial, final = 0.0402683 7.51763e-07 Final line search alpha, max atom move = 1 7.51763e-07 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2801 | 2.2801 | 2.2801 | 0.0 | 93.96 Neigh | 0.00651 | 0.00651 | 0.00651 | 0.0 | 0.27 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 1.14 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.04 Other | | 0.1112 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 695950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695950 -9.2426059 -9.2426059 -5.9932769 1.4384972 -0.17775654 -19.240571 -9.2426059 0 696000 -9.2428022 -9.2428022 -0.1573967 -0.18187334 -0.3208202 0.030503447 -9.2428022 0 696100 -9.2428077 -9.2428077 0.15928042 0.25652001 -0.03986355 0.26118479 -9.2428077 0 696200 -9.2428078 -9.2428078 -0.057906313 -0.10808085 -0.049656122 -0.015981968 -9.2428078 0 696300 -9.2428078 -9.2428078 -0.00049302553 0.010881593 -0.0030695438 -0.0092911256 -9.2428078 0 696400 -9.2428078 -9.2428078 -0.00060922861 -0.0035013931 0.0043600846 -0.0026863773 -9.2428078 0 696500 -9.2428078 -9.2428078 -0.00050402949 0.0016995564 -0.002177799 -0.0010338458 -9.2428078 0 696600 -9.2428078 -9.2428078 -6.8821973e-05 -0.00018433728 0.00014177244 -0.00016390108 -9.2428078 0 696656 -9.2428078 -9.2428078 -5.5669759e-09 1.3352724e-06 -9.9414948e-07 -3.5782387e-07 -9.2428078 0 Loop time of 1.8263 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24260593614 -9.24280778997 -9.24280778997 Force two-norm initial, final = 0.0522998 2.93165e-08 Force max component initial, final = 0.051147 6.63844e-09 Final line search alpha, max atom move = 0.5 3.31922e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7395 | 1.7395 | 1.7395 | 0.0 | 95.25 Neigh | 0.0044518 | 0.0044518 | 0.0044518 | 0.0 | 0.24 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 1.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.0616 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 696656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696656 -9.2462498 -9.2462498 -6.6995315 2.3349945 -0.085377882 -22.348211 -9.2462498 0 696700 -9.2465249 -9.2465249 -0.50091799 -0.45353006 -0.87520432 -0.1740196 -9.2465249 0 696800 -9.2465342 -9.2465342 -0.59843805 -0.89215066 -0.38702242 -0.51614106 -9.2465342 0 696900 -9.2465362 -9.2465362 -0.25388383 -0.32294712 -0.073508813 -0.36519557 -9.2465362 0 697000 -9.2465378 -9.2465378 -0.053362803 -0.27950334 0.18290906 -0.063494134 -9.2465378 0 697100 -9.2465393 -9.2465393 0.00084483771 0.0041515997 -0.0031672 0.0015501134 -9.2465393 0 697200 -9.2465393 -9.2465393 0.0015030388 0.0015863101 0.00099798525 0.0019248211 -9.2465393 0 697258 -9.2465393 -9.2465393 -9.0188472e-06 1.1838506e-06 -1.7721343e-05 -1.0519049e-05 -9.2465393 0 Loop time of 1.69335 on 1 procs for 602 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24624983936 -9.24653925266 -9.24653925266 Force two-norm initial, final = 0.0609705 6.94317e-08 Force max component initial, final = 0.0593892 4.70786e-08 Final line search alpha, max atom move = 0.5 2.35393e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 93.48 Neigh | 0.0055087 | 0.0055087 | 0.0055087 | 0.0 | 0.33 Comm | 0.033243 | 0.033243 | 0.033243 | 0.0 | 1.96 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.0708 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 697258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697258 -9.2506557 -9.2506557 -8.6340267 1.4307831 -0.16372045 -27.169143 -9.2506557 0 697300 -9.2510449 -9.2510449 0.080083492 -2.2389732 3.0611234 -0.58189975 -9.2510449 0 697400 -9.2510753 -9.2510753 0.019921467 -0.28550021 0.09080951 0.2544551 -9.2510753 0 697500 -9.251076 -9.251076 -0.0081175196 -0.17476112 0.19678979 -0.046381223 -9.251076 0 697600 -9.2510765 -9.2510765 -0.051508248 0.104092 -0.095710427 -0.16290632 -9.2510765 0 697700 -9.2510768 -9.2510768 -0.019493576 -0.017796555 -0.025512733 -0.015171441 -9.2510768 0 697800 -9.2510768 -9.2510768 -0.027246028 -0.01966567 -0.034342219 -0.027730195 -9.2510768 0 697900 -9.2510768 -9.2510768 -0.003097479 -0.0044788985 -0.0099810127 0.0051674741 -9.2510768 0 698000 -9.2510768 -9.2510768 -0.00027522503 0.00089675472 -0.0021217901 0.00039936024 -9.2510768 0 698036 -9.2510768 -9.2510768 8.4868429e-05 -0.00019944842 0.00029137811 0.0001626756 -9.2510768 0 Loop time of 2.02081 on 1 procs for 778 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25065568617 -9.25107681574 -9.25107681574 Force two-norm initial, final = 0.0737442 1.15575e-06 Force max component initial, final = 0.0721744 7.7373e-07 Final line search alpha, max atom move = 1 7.7373e-07 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9047 | 1.9047 | 1.9047 | 0.0 | 94.25 Neigh | 0.013676 | 0.013676 | 0.013676 | 0.0 | 0.68 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 1.08 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.04 Other | | 0.07958 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 698036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698036 -9.2558869 -9.2558869 -9.3185042 2.0542494 -0.035046363 -29.974716 -9.2558869 0 698100 -9.2563902 -9.2563902 1.003652 0.41165151 0.27744975 2.3218548 -9.2563902 0 698200 -9.2564196 -9.2564196 -0.91825849 -1.9245961 -0.1614216 -0.66875775 -9.2564196 0 698300 -9.2564254 -9.2564254 -0.071072117 0.023502814 0.063636 -0.30035517 -9.2564254 0 698400 -9.2564266 -9.2564266 0.0091854581 -0.033728744 0.028886697 0.032398421 -9.2564266 0 698500 -9.256427 -9.256427 0.020784014 0.017919444 0.047595971 -0.0031633723 -9.256427 0 698600 -9.256427 -9.256427 0.00012928109 0.00017115431 0.00095221603 -0.00073552707 -9.256427 0 698700 -9.256427 -9.256427 6.7153338e-06 0.00013773984 -6.5844295e-05 -5.1749542e-05 -9.256427 0 698757 -9.256427 -9.256427 1.0467702e-07 -4.4073028e-06 -5.6543738e-07 5.2867712e-06 -9.256427 0 Loop time of 2.09574 on 1 procs for 721 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25588692181 -9.25642699325 -9.25642699325 Force two-norm initial, final = 0.0815062 3.44013e-08 Force max component initial, final = 0.0795914 1.40382e-08 Final line search alpha, max atom move = 0.5 7.01911e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9775 | 1.9775 | 1.9775 | 0.0 | 94.36 Neigh | 0.016811 | 0.016811 | 0.016811 | 0.0 | 0.80 Comm | 0.037071 | 0.037071 | 0.037071 | 0.0 | 1.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.04 Other | | 0.06332 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698757 -9.2619229 -9.2619229 -11.468378 0.36927884 0.17455879 -34.948972 -9.2619229 0 698800 -9.2626022 -9.2626022 -1.7938906 -3.0368552 -1.664045 -0.68077166 -9.2626022 0 698900 -9.2626296 -9.2626296 0.44510702 0.19584886 0.58181696 0.55765526 -9.2626296 0 699000 -9.2626323 -9.2626323 0.16488249 0.096509589 0.38582214 0.012315729 -9.2626323 0 699100 -9.262634 -9.262634 0.24875891 0.15872135 0.50017782 0.087377566 -9.262634 0 699200 -9.2626355 -9.2626355 -0.13039594 -0.035652745 -0.2234775 -0.13205759 -9.2626355 0 699300 -9.2626357 -9.2626357 -0.03368615 -0.023417238 -0.030304794 -0.047336418 -9.2626357 0 699400 -9.2626357 -9.2626357 0.007612236 0.0043947122 -0.016133387 0.034575382 -9.2626357 0 699500 -9.2626357 -9.2626357 0.0013191093 -0.0024011555 0.0037289687 0.0026295148 -9.2626357 0 699600 -9.2626357 -9.2626357 0.0011294251 -0.0020232285 0.0031555217 0.0022559822 -9.2626357 0 699644 -9.2626357 -9.2626357 0.00014070226 2.5771063e-05 0.00019123896 0.00020509676 -9.2626357 0 Loop time of 2.45686 on 1 procs for 887 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 = -9.2619229263 -9.26263568285 -9.26263568285 Force two-norm initial, final = 0.0946631 8.06231e-07 Force max component initial, final = 0.0927541 5.44339e-07 Final line search alpha, max atom move = 1 5.44339e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3356 | 2.3356 | 2.3356 | 0.0 | 95.07 Neigh | 0.011933 | 0.011933 | 0.011933 | 0.0 | 0.49 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 0.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.04 Other | | 0.08374 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 699644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699644 -9.2688228 -9.2688228 -13.209783 -1.9072326 0.20112421 -37.923241 -9.2688228 0 699700 -9.2696414 -9.2696414 0.39103193 -1.0635957 -2.067139 4.3038306 -9.2696414 0 699800 -9.2696794 -9.2696794 -0.10363014 0.14795208 -0.068944441 -0.38989807 -9.2696794 0 699900 -9.2696802 -9.2696802 0.12613563 0.14255626 0.25521903 -0.019368392 -9.2696802 0 700000 -9.2696808 -9.2696808 0.028312632 -0.46545931 0.27469093 0.27570628 -9.2696808 0 700100 -9.269681 -9.269681 0.051759125 -0.0098517169 0.09929569 0.065833401 -9.269681 0 700200 -9.2696811 -9.2696811 0.0050724983 0.0035553164 -0.0078521046 0.019514283 -9.2696811 0 700300 -9.2696811 -9.2696811 -0.0027711939 0.0045450115 -0.011241663 -0.0016169306 -9.2696811 0 700400 -9.2696811 -9.2696811 -0.00012985743 -0.00025862057 -0.0001208984 -1.0053328e-05 -9.2696811 0 700500 -9.2696811 -9.2696811 4.307141e-05 -7.3360322e-05 0.00014092766 6.1646895e-05 -9.2696811 0 700600 -9.2696811 -9.2696811 -2.1168865e-06 -8.1903982e-06 2.4069007e-05 -2.2229268e-05 -9.2696811 0 700700 -9.2696811 -9.2696811 8.5573362e-10 4.6536419e-08 -4.5364924e-08 1.3957062e-09 -9.2696811 0 700706 -9.2696811 -9.2696811 1.4499679e-09 1.688286e-07 1.6575146e-07 -3.3023016e-07 -9.2696811 0 Loop time of 2.51523 on 1 procs for 1062 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26882280201 -9.26968105793 -9.26968105793 Force two-norm initial, final = 0.102844 1.19942e-09 Force max component initial, final = 0.10059 8.75931e-10 Final line search alpha, max atom move = 0.5 4.37965e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3804 | 2.3804 | 2.3804 | 0.0 | 94.64 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 0.62 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 1.15 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.04 Other | | 0.08874 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 700706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700706 -9.2763612 -9.2763612 -12.705761 -0.79264221 0.95838589 -38.283028 -9.2763612 0 700800 -9.2772662 -9.2772662 -0.44566273 -0.4551005 -0.76845588 -0.11343179 -9.2772662 0 700900 -9.2772714 -9.2772714 0.0056865302 -0.17103758 0.056290456 0.13180671 -9.2772714 0 701000 -9.277273 -9.277273 -0.21030534 -0.43313822 -0.0083563959 -0.1894214 -9.277273 0 701100 -9.2772746 -9.2772746 -0.07233649 0.15839135 -0.17222853 -0.20317229 -9.2772746 0 701200 -9.277275 -9.277275 -0.018060925 -0.093188823 0.076180563 -0.037174516 -9.277275 0 701300 -9.277275 -9.277275 -0.031223489 -0.028150115 -0.050200017 -0.015320335 -9.277275 0 701400 -9.277275 -9.277275 -0.001787291 0.012138554 -0.0011264152 -0.016374012 -9.277275 0 701492 -9.277275 -9.277275 0.00012602983 0.00048644448 0.00046114649 -0.00056950146 -9.277275 0 Loop time of 1.78534 on 1 procs for 786 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27636122718 -9.27727504088 -9.27727504088 Force two-norm initial, final = 0.103829 2.54886e-06 Force max component initial, final = 0.101479 1.50971e-06 Final line search alpha, max atom move = 1 1.50971e-06 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6538 | 1.6538 | 1.6538 | 0.0 | 92.63 Neigh | 0.035377 | 0.035377 | 0.035377 | 0.0 | 1.98 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 1.50 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.06833 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 701492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701492 -9.2840551 -9.2840551 -12.712357 -2.3450397 1.76976 -37.561791 -9.2840551 0 701500 -9.2846532 -9.2846532 1.608297 1.9094136 1.9524422 0.96303538 -9.2846532 0 701600 -9.2849399 -9.2849399 -0.41104978 0.86347382 -1.003956 -1.0926672 -9.2849399 0 701700 -9.2849449 -9.2849449 -0.24027969 -0.42992959 -0.058724412 -0.23218505 -9.2849449 0 701800 -9.2849463 -9.2849463 -0.17439848 -0.39981863 -0.19309697 0.069720157 -9.2849463 0 701900 -9.2849474 -9.2849474 0.023331257 0.050914183 -0.0035309709 0.022610559 -9.2849474 0 702000 -9.2849474 -9.2849474 0.0088526585 0.027352186 0.003473085 -0.0042672954 -9.2849474 0 702100 -9.2849475 -9.2849475 0.0040723973 -0.00078241268 0.0010181193 0.011981485 -9.2849475 0 702200 -9.2849475 -9.2849475 -0.0023317282 0.0038225358 -0.0081998272 -0.0026178932 -9.2849475 0 702300 -9.2849475 -9.2849475 9.7856362e-06 3.2786562e-05 3.1094913e-05 -3.4524566e-05 -9.2849475 0 702338 -9.2849475 -9.2849475 3.8652782e-06 1.8332303e-06 5.7806117e-07 9.1845431e-06 -9.2849475 0 Loop time of 2.36145 on 1 procs for 846 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28405507987 -9.284947472 -9.284947472 Force two-norm initial, final = 0.102137 2.85872e-08 Force max component initial, final = 0.0995059 2.43336e-08 Final line search alpha, max atom move = 0.5 1.21668e-08 Iterations, force evaluations = 846 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2354 | 2.2354 | 2.2354 | 0.0 | 94.66 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 0.83 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 1.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.08107 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 702338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702338 -9.2912544 -9.2912544 -12.278456 -5.103705 2.2797197 -34.011382 -9.2912544 0 702400 -9.2919707 -9.2919707 0.16300223 0.17954633 0.11951327 0.1899471 -9.2919707 0 702500 -9.2919916 -9.2919916 0.036940181 -0.0011260591 -0.0068750176 0.11882162 -9.2919916 0 702600 -9.2919921 -9.2919921 0.0033163976 0.014222479 0.0024371821 -0.0067104684 -9.2919921 0 702700 -9.2919922 -9.2919922 0.0024215456 0.0035375568 0.00084612303 0.0028809569 -9.2919922 0 702800 -9.2919922 -9.2919922 -0.002332264 0.0038409277 0.0025676856 -0.013405405 -9.2919922 0 702900 -9.2919922 -9.2919922 -0.0011090024 -0.0025459736 -0.0023037459 0.0015227124 -9.2919922 0 703000 -9.2919922 -9.2919922 8.7206954e-05 8.079235e-05 9.0254374e-05 9.0574138e-05 -9.2919922 0 703045 -9.2919922 -9.2919922 2.2618669e-09 9.2239982e-08 -1.6824426e-07 8.2789875e-08 -9.2919922 0 Loop time of 1.89125 on 1 procs for 707 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 = -9.29125442019 -9.29199219873 -9.29199219873 Force two-norm initial, final = 0.0934157 2.55178e-08 Force max component initial, final = 0.090049 4.90129e-09 Final line search alpha, max atom move = 0.5 2.45065e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 93.22 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 0.72 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 1.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.09241 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 703045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703045 -9.2970442 -9.2970442 -10.131719 -6.6921617 4.5352148 -28.23821 -9.2970442 0 703100 -9.2975049 -9.2975049 -0.11521214 0.027314854 1.1818733 -1.5548246 -9.2975049 0 703200 -9.2975185 -9.2975185 -0.012700183 0.001038792 0.1096947 -0.14883404 -9.2975185 0 703300 -9.2975187 -9.2975187 -0.046743795 0.040301864 -0.088079357 -0.092453892 -9.2975187 0 703400 -9.2975189 -9.2975189 0.0035108311 0.0056084374 0.00025045187 0.0046736041 -9.2975189 0 703500 -9.2975189 -9.2975189 -0.00034477424 -0.00034228968 -0.00086602755 0.0001739945 -9.2975189 0 703558 -9.2975189 -9.2975189 -0.00044686788 -0.00074321476 -0.00043791695 -0.00015947194 -9.2975189 0 Loop time of 1.3478 on 1 procs for 513 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29704418924 -9.29751889946 -9.29751889946 Force two-norm initial, final = 0.079339 2.48094e-06 Force max component initial, final = 0.0747254 1.96596e-06 Final line search alpha, max atom move = 1 1.96596e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 94.57 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 0.93 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 1.13 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.04477 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 703558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703558 -9.3005424 -9.3005424 -5.6757141 -8.1987977 6.5302126 -15.358557 -9.3005424 0 703600 -9.300684 -9.300684 0.18499976 -0.58901676 0.74127929 0.40273676 -9.300684 0 703700 -9.3006906 -9.3006906 -0.046852936 -0.03314182 -0.069891007 -0.03752598 -9.3006906 0 703800 -9.3006906 -9.3006906 -0.0047455936 -0.00040760522 -0.0047250798 -0.0091040959 -9.3006906 0 703900 -9.3006906 -9.3006906 -0.00092860921 0.0023727186 -0.0014980371 -0.0036605092 -9.3006906 0 704000 -9.3006906 -9.3006906 -6.4281989e-05 0.00019354065 0.00015304569 -0.0005394323 -9.3006906 0 704100 -9.3006906 -9.3006906 6.3844111e-05 0.00017908636 0.00030920829 -0.00029676232 -9.3006906 0 704122 -9.3006906 -9.3006906 8.4303849e-05 5.0890142e-05 0.00034430211 -0.0001422807 -9.3006906 0 Loop time of 1.39862 on 1 procs for 564 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30054244667 -9.30069058952 -9.30069058952 Force two-norm initial, final = 0.0500506 1.31426e-06 Force max component initial, final = 0.040626 9.10367e-07 Final line search alpha, max atom move = 1 9.10367e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3266 | 1.3266 | 1.3266 | 0.0 | 94.85 Neigh | 0.0040264 | 0.0040264 | 0.0040264 | 0.0 | 0.29 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 1.15 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.05115 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 704122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704122 -9.3012407 -9.3012407 -1.0786675 -8.8848226 8.2940566 -2.6452365 -9.3012407 0 704200 -9.3012498 -9.3012498 0.13322139 0.11311607 0.13809862 0.14844948 -9.3012498 0 704300 -9.3012499 -9.3012499 0.0068143504 -0.0049075719 -0.00011114376 0.025461767 -9.3012499 0 704400 -9.30125 -9.30125 -0.020632736 -0.047193807 -0.043368302 0.0286639 -9.30125 0 704500 -9.30125 -9.30125 0.024629975 0.02575884 0.0076864515 0.040444635 -9.30125 0 704600 -9.30125 -9.30125 -0.0029054137 -0.0042505083 -0.0022240239 -0.0022417088 -9.30125 0 704700 -9.30125 -9.30125 0.0011994966 0.0012653328 0.0016025978 0.00073055914 -9.30125 0 704800 -9.30125 -9.30125 -0.00049255941 -0.0001429566 -0.0017516188 0.0004168972 -9.30125 0 704819 -9.30125 -9.30125 0.00041760899 0.00058593118 0.00038804891 0.00027884687 -9.30125 0 Loop time of 2.26277 on 1 procs for 697 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30124073364 -9.30124999673 -9.30124999673 Force two-norm initial, final = 0.0329355 2.02591e-06 Force max component initial, final = 0.023497 1.54985e-06 Final line search alpha, max atom move = 1 1.54985e-06 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1313 | 2.1313 | 2.1313 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029511 | 0.029511 | 0.029511 | 0.0 | 1.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.016463 | 0.016463 | 0.016463 | 0.0 | 0.73 Other | | 0.08539 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704819 -9.299575 -9.299575 3.0538085 -8.6903808 9.3210582 8.5307483 -9.299575 0 704900 -9.2996204 -9.2996204 0.16910733 0.11156371 0.042341297 0.35341699 -9.2996204 0 705000 -9.2996217 -9.2996217 0.054796222 0.10163728 0.059624567 0.0031268158 -9.2996217 0 705100 -9.2996217 -9.2996217 0.007672988 0.013587344 -0.0054605251 0.014892145 -9.2996217 0 705200 -9.2996217 -9.2996217 0.0012848625 0.0037706024 0.0010440483 -0.00096006325 -9.2996217 0 705300 -9.2996217 -9.2996217 0.00015881206 -0.0016040399 0.00028944847 0.0017910276 -9.2996217 0 705400 -9.2996217 -9.2996217 -0.00013324793 -0.00011763458 -0.00010395825 -0.00017815095 -9.2996217 0 705500 -9.2996217 -9.2996217 5.8139646e-06 5.822833e-06 5.0735889e-06 6.5454719e-06 -9.2996217 0 705525 -9.2996217 -9.2996217 -1.1941851e-09 1.7121674e-08 -3.33943e-08 1.2690071e-08 -9.2996217 0 Loop time of 2.10432 on 1 procs for 706 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 = -9.29957495457 -9.29962172945 -9.29962172945 Force two-norm initial, final = 0.0408863 8.18478e-09 Force max component initial, final = 0.0246497 1.70212e-09 Final line search alpha, max atom move = 0.5 8.51059e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.998 | 1.998 | 1.998 | 0.0 | 94.95 Neigh | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.13 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 1.44 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.03 Other | | 0.07254 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 705525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705525 -9.2965077 -9.2965077 6.1056089 -7.07477 9.3862982 16.005299 -9.2965077 0 705600 -9.296651 -9.296651 0.14385204 -0.04297275 0.10975532 0.36477355 -9.296651 0 705700 -9.2966518 -9.2966518 -0.014026224 0.039628131 -0.035895239 -0.045811565 -9.2966518 0 705800 -9.2966519 -9.2966519 -0.0094115237 -0.019217467 0.04490853 -0.053925634 -9.2966519 0 705900 -9.2966519 -9.2966519 0.0058189553 0.010780224 0.010175854 -0.0034992112 -9.2966519 0 706000 -9.2966519 -9.2966519 4.649509e-05 -8.5665183e-05 5.3751586e-05 0.00017139887 -9.2966519 0 706018 -9.2966519 -9.2966519 3.4566381e-05 5.6915233e-05 -0.00010217009 0.000148954 -9.2966519 0 Loop time of 1.9621 on 1 procs for 493 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2965076759 -9.29665185962 -9.29665185962 Force two-norm initial, final = 0.0534083 5.10606e-07 Force max component initial, final = 0.0423307 3.93934e-07 Final line search alpha, max atom move = 1 3.93934e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7749 | 1.7749 | 1.7749 | 0.0 | 90.46 Neigh | 0.016019 | 0.016019 | 0.016019 | 0.0 | 0.82 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 1.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.03 Other | | 0.1433 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 706018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706018 -9.2929244 -9.2929244 6.6811213 -6.9046196 7.9667583 18.981225 -9.2929244 0 706100 -9.2931184 -9.2931184 -1.2212164 -0.98795207 -0.34334303 -2.332354 -9.2931184 0 706200 -9.2931194 -9.2931194 -0.034278628 0.028937775 -0.030831469 -0.10094219 -9.2931194 0 706300 -9.2931196 -9.2931196 -0.035348055 0.006157189 -0.041574107 -0.070627247 -9.2931196 0 706400 -9.2931197 -9.2931197 0.037193629 0.12770358 -0.008656962 -0.0074657333 -9.2931197 0 706500 -9.2931198 -9.2931198 -0.0010334545 -0.00056990335 0.0041788245 -0.0067092845 -9.2931198 0 706600 -9.2931198 -9.2931198 -0.00061703235 -0.00034193955 -0.00082457868 -0.00068457881 -9.2931198 0 706700 -9.2931198 -9.2931198 -0.0008276149 -0.0028001624 0.00034491221 -2.7594491e-05 -9.2931198 0 706800 -9.2931198 -9.2931198 -1.0198265e-05 4.9580856e-06 -4.3884057e-05 8.3311777e-06 -9.2931198 0 706815 -9.2931198 -9.2931198 3.6186429e-05 -1.8270724e-05 8.4534517e-05 4.2295492e-05 -9.2931198 0 Loop time of 1.97857 on 1 procs for 797 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 = -9.29292439955 -9.29311976005 -9.29311976005 Force two-norm initial, final = 0.0585627 2.56347e-07 Force max component initial, final = 0.0502118 2.23651e-07 Final line search alpha, max atom move = 1 2.23651e-07 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8826 | 1.8826 | 1.8826 | 0.0 | 95.15 Neigh | 0.0043147 | 0.0043147 | 0.0043147 | 0.0 | 0.22 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 1.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.06905 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 706815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706815 -9.2894377 -9.2894377 6.9618928 -5.4621087 7.3768987 18.970888 -9.2894377 0 706900 -9.2896463 -9.2896463 0.22803621 0.10049177 0.11646664 0.46715022 -9.2896463 0 707000 -9.2896472 -9.2896472 -0.024325966 -0.089013132 0.052039487 -0.036004254 -9.2896472 0 707100 -9.2896472 -9.2896472 -0.047349822 0.013492299 -0.014320735 -0.14122103 -9.2896472 0 707200 -9.2896473 -9.2896473 0.035555358 0.048340956 0.034775043 0.023550076 -9.2896473 0 707300 -9.2896473 -9.2896473 -0.0020176719 0.0015586588 -0.0038221347 -0.0037895398 -9.2896473 0 707364 -9.2896473 -9.2896473 0.00038906318 0.00079300807 -0.00049134512 0.0008655266 -9.2896473 0 Loop time of 1.42684 on 1 procs for 549 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28943768656 -9.28964728164 -9.28964728164 Force two-norm initial, final = 0.0569021 3.98447e-06 Force max component initial, final = 0.0501961 2.28999e-06 Final line search alpha, max atom move = 1 2.28999e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 95.06 Neigh | 0.0063949 | 0.0063949 | 0.0063949 | 0.0 | 0.45 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 1.08 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.04 Other | | 0.04802 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707364 -9.2864489 -9.2864489 6.083709 -4.1851996 5.8794153 16.556911 -9.2864489 0 707400 -9.2865878 -9.2865878 0.10598198 0.07530894 0.10106185 0.14157516 -9.2865878 0 707500 -9.2865944 -9.2865944 -0.13674705 -0.15933461 -0.17724465 -0.073661898 -9.2865944 0 707600 -9.2865944 -9.2865944 -0.0016603138 0.0040313849 -0.01126081 0.0022484833 -9.2865944 0 707700 -9.2865944 -9.2865944 0.0019466526 0.0012366363 0.0011771506 0.0034261708 -9.2865944 0 707800 -9.2865944 -9.2865944 0.00020819193 0.0023518031 -0.00080443393 -0.00092279339 -9.2865944 0 707807 -9.2865944 -9.2865944 0.000836046 0.0007078656 0.00040348647 0.0013967859 -9.2865944 0 Loop time of 1.20501 on 1 procs for 443 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2864488821 -9.28659443789 -9.28659443789 Force two-norm initial, final = 0.048799 4.42507e-06 Force max component initial, final = 0.043821 3.69672e-06 Final line search alpha, max atom move = 1 3.69672e-06 Iterations, force evaluations = 443 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1465 | 1.1465 | 1.1465 | 0.0 | 95.15 Neigh | 0.0043533 | 0.0043533 | 0.0043533 | 0.0 | 0.36 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 1.08 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.05 Other | | 0.04044 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 707807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707807 -9.2840949 -9.2840949 4.4608414 -3.5376746 4.0397032 12.880495 -9.2840949 0 707900 -9.2841813 -9.2841813 0.18779005 0.038625376 0.069836876 0.4549079 -9.2841813 0 708000 -9.284183 -9.284183 -0.056788637 -0.13051409 -0.013617197 -0.026234626 -9.284183 0 708100 -9.2841831 -9.2841831 -0.026706997 -0.051557336 -0.033721948 0.0051582946 -9.2841831 0 708200 -9.2841831 -9.2841831 0.011924777 0.024095038 0.007902448 0.0037768441 -9.2841831 0 708300 -9.2841831 -9.2841831 0.00022662523 8.5589268e-05 0.00041745028 0.00017683615 -9.2841831 0 708400 -9.2841831 -9.2841831 0.00030963278 -0.00022503282 0.00076289446 0.0003910367 -9.2841831 0 708500 -9.2841831 -9.2841831 6.3863231e-05 -8.7343832e-05 0.00013906357 0.00013986995 -9.2841831 0 708513 -9.2841831 -9.2841831 -1.6750618e-08 6.3554723e-10 -1.6762784e-07 1.1674044e-07 -9.2841831 0 Loop time of 2.07375 on 1 procs for 706 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28409490959 -9.28418312499 -9.28418312499 Force two-norm initial, final = 0.0377105 4.69229e-08 Force max component initial, final = 0.0340982 1.05972e-08 Final line search alpha, max atom move = 0.5 5.29858e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9424 | 1.9424 | 1.9424 | 0.0 | 93.66 Neigh | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 0.16 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 1.55 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.04 Other | | 0.09513 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 708513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708513 -9.2824825 -9.2824825 3.2331514 -1.9281777 2.8465373 8.7810945 -9.2824825 0 708600 -9.2825234 -9.2825234 -0.2556393 0.044082285 -0.41597206 -0.39502814 -9.2825234 0 708700 -9.2825237 -9.2825237 0.014616367 0.023762238 0.0086424401 0.011444423 -9.2825237 0 708800 -9.2825237 -9.2825237 -6.1523254e-05 0.00061840381 0.0012259634 -0.002028937 -9.2825237 0 708900 -9.2825237 -9.2825237 9.6389296e-05 0.00010934533 0.00039660784 -0.00021678528 -9.2825237 0 709000 -9.2825237 -9.2825237 1.4939189e-05 3.4285909e-05 9.6763961e-06 8.552602e-07 -9.2825237 0 709100 -9.2825237 -9.2825237 4.7330582e-06 4.8518765e-06 -7.6994074e-07 1.0117239e-05 -9.2825237 0 709200 -9.2825237 -9.2825237 2.7689977e-07 1.5500313e-07 -1.1922401e-06 1.8679363e-06 -9.2825237 0 709219 -9.2825237 -9.2825237 -1.3086657e-09 -1.7803503e-09 -6.461514e-09 4.3158671e-09 -9.2825237 0 Loop time of 1.95664 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28248252336 -9.28252366869 -9.28252366869 Force two-norm initial, final = 0.0254884 3.93445e-10 Force max component initial, final = 0.0232498 7.93723e-11 Final line search alpha, max atom move = 0.5 3.96862e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8428 | 1.8428 | 1.8428 | 0.0 | 94.18 Neigh | 0.0033112 | 0.0033112 | 0.0033112 | 0.0 | 0.17 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 1.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.04 Other | | 0.07364 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 709219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709219 -9.2816503 -9.2816503 1.9152813 -0.43526172 1.7724413 4.4086644 -9.2816503 0 709300 -9.2816607 -9.2816607 -0.0909044 -0.09451792 -0.26714477 0.088949491 -9.2816607 0 709400 -9.2816607 -9.2816607 -0.02497661 -0.05420934 -0.032076779 0.011356288 -9.2816607 0 709500 -9.2816607 -9.2816607 -0.00040554958 -0.00058153938 -0.00039002765 -0.00024508173 -9.2816607 0 709574 -9.2816607 -9.2816607 -4.7655056e-09 3.4973421e-07 -1.391302e-07 -2.2490053e-07 -9.2816607 0 Loop time of 1.36444 on 1 procs for 355 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28165031189 -9.28166069168 -9.28166069168 Force two-norm initial, final = 0.0128881 2.0196e-08 Force max component initial, final = 0.0116743 4.01619e-09 Final line search alpha, max atom move = 0.5 2.0081e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 96.93 Neigh | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.11 Comm | 0.0095925 | 0.0095925 | 0.0095925 | 0.0 | 0.70 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.03 Other | | 0.03033 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709574 -9.2816336 -9.2816336 -0.36725408 -0.34446755 -0.40831361 -0.34898109 -9.2816336 0 709600 -9.2816337 -9.2816337 -0.0063744674 -0.010045472 -0.0038161802 -0.0052617502 -9.2816337 0 709700 -9.2816337 -9.2816337 -0.0016166334 0.0017058837 -0.00589511 -0.00066067404 -9.2816337 0 709800 -9.2816337 -9.2816337 -0.00035190742 0.0019988095 -0.0026199695 -0.00043456225 -9.2816337 0 709881 -9.2816337 -9.2816337 -0.00030361296 -9.223797e-05 -0.00045356764 -0.00036503326 -9.2816337 0 Loop time of 0.965991 on 1 procs for 307 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28163357111 -9.28163366407 -9.28163366407 Force two-norm initial, final = 0.00170805 1.79858e-06 Force max component initial, final = 0.00108131 1.20114e-06 Final line search alpha, max atom move = 1 1.20114e-06 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92417 | 0.92417 | 0.92417 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082462 | 0.0082462 | 0.0082462 | 0.0 | 0.85 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.04 Other | | 0.03317 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709881 -9.2824859 -9.2824859 -1.7115244 1.3298927 -1.7383984 -4.7260675 -9.2824859 0 709900 -9.2824971 -9.2824971 -0.041344607 -0.022725081 0.01202305 -0.11333179 -9.2824971 0 710000 -9.2824986 -9.2824986 0.0016477125 -0.015945464 0.023041685 -0.0021530835 -9.2824986 0 710100 -9.2824986 -9.2824986 0.00051016309 0.0023336496 -0.00039366203 -0.00040949826 -9.2824986 0 710200 -9.2824986 -9.2824986 9.2487492e-05 -5.6423901e-05 0.00019802791 0.00013585846 -9.2824986 0 710236 -9.2824986 -9.2824986 -9.0406437e-07 -5.1230412e-07 -9.9570124e-07 -1.2041878e-06 -9.2824986 0 Loop time of 1.29825 on 1 procs for 355 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28248592227 -9.28249860686 -9.28249860686 Force two-norm initial, final = 0.0140693 7.66124e-08 Force max component initial, final = 0.0125156 1.37871e-08 Final line search alpha, max atom move = 0.5 6.89357e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 94.11 Neigh | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.08 Comm | 0.041796 | 0.041796 | 0.041796 | 0.0 | 3.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.03 Other | | 0.03313 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710236 -9.2841201 -9.2841201 -3.2219137 2.0193268 -2.8078565 -8.8772113 -9.2841201 0 710300 -9.2841638 -9.2841638 0.096673842 0.79830387 -0.5443805 0.036098156 -9.2841638 0 710400 -9.2841653 -9.2841653 -0.067928544 -0.16174758 0.031639212 -0.073677263 -9.2841653 0 710500 -9.2841654 -9.2841654 -0.056462174 -0.020938635 -0.077116004 -0.071331884 -9.2841654 0 710600 -9.2841654 -9.2841654 -0.00074643223 0.0065392731 -0.013151454 0.0043728847 -9.2841654 0 710700 -9.2841654 -9.2841654 0.0061743199 0.0020071378 0.0097381814 0.0067776405 -9.2841654 0 710800 -9.2841654 -9.2841654 0.00032254993 0.00057187915 0.00045200977 -5.6239144e-05 -9.2841654 0 710862 -9.2841654 -9.2841654 -0.00018740076 -0.00020495116 -0.00016248563 -0.0001947655 -9.2841654 0 Loop time of 1.54895 on 1 procs for 626 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28412012629 -9.28416544296 -9.28416544296 Force two-norm initial, final = 0.0257604 8.65142e-07 Force max component initial, final = 0.023507 5.42625e-07 Final line search alpha, max atom move = 1 5.42625e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 95.15 Neigh | 0.0048532 | 0.0048532 | 0.0048532 | 0.0 | 0.31 Comm | 0.017041 | 0.017041 | 0.017041 | 0.0 | 1.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.04 Other | | 0.05231 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 710862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710862 -9.2864803 -9.2864803 -4.2535936 3.500165 -3.8251581 -12.435788 -9.2864803 0 710900 -9.286566 -9.286566 0.20009112 0.82481858 -0.43349778 0.20895255 -9.286566 0 711000 -9.2865711 -9.2865711 0.067016875 0.1930924 0.045244194 -0.037285966 -9.2865711 0 711100 -9.2865712 -9.2865712 0.0018463425 -0.0050927304 0.00060128701 0.010030471 -9.2865712 0 711200 -9.2865712 -9.2865712 -0.031474032 -0.052395922 -0.027499001 -0.014527173 -9.2865712 0 711300 -9.2865712 -9.2865712 0.0030606966 0.0025173473 0.0038240977 0.0028406447 -9.2865712 0 711385 -9.2865712 -9.2865712 -0.0007305062 -0.0010317387 -0.00054924518 -0.00061053474 -9.2865712 0 Loop time of 1.36963 on 1 procs for 523 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 = -9.28648032142 -9.28657118631 -9.28657118631 Force two-norm initial, final = 0.036418 3.55516e-06 Force max component initial, final = 0.0329259 2.73106e-06 Final line search alpha, max atom move = 1 2.73106e-06 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 91.97 Neigh | 0.0044062 | 0.0044062 | 0.0044062 | 0.0 | 0.32 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 1.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.04 Other | | 0.07836 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711385 -9.2894721 -9.2894721 -5.0238136 4.739858 -5.1748738 -14.636425 -9.2894721 0 711400 -9.2895903 -9.2895903 0.58082505 1.7769115 0.46929667 -0.50373298 -9.2895903 0 711500 -9.2896077 -9.2896077 0.0058694806 0.009349641 -0.022327063 0.030585864 -9.2896077 0 711600 -9.2896078 -9.2896078 0.0012003807 0.012744481 0.0036696572 -0.012812996 -9.2896078 0 711700 -9.2896079 -9.2896079 -0.0076485412 -0.0063501116 -0.0046667152 -0.011928797 -9.2896079 0 711800 -9.2896079 -9.2896079 -0.00016489636 -0.0050562924 -0.0040975035 0.0086591068 -9.2896079 0 711900 -9.2896079 -9.2896079 -0.00068312335 -0.00079257259 8.9299916e-05 -0.0013460974 -9.2896079 0 712000 -9.2896079 -9.2896079 0.00017247628 0.00022698224 0.00014316598 0.00014728063 -9.2896079 0 712046 -9.2896079 -9.2896079 0.00034456857 0.00013163187 0.00017172411 0.00073034973 -9.2896079 0 Loop time of 1.4805 on 1 procs for 661 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28947206238 -9.28960785998 -9.28960785998 Force two-norm initial, final = 0.0439081 2.03089e-06 Force max component initial, final = 0.0387459 1.93349e-06 Final line search alpha, max atom move = 1 1.93349e-06 Iterations, force evaluations = 661 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 94.59 Neigh | 0.0050068 | 0.0050068 | 0.0050068 | 0.0 | 0.34 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 1.28 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.05531 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 712046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712046 -9.2928606 -9.2928606 -6.8863359 3.985835 -6.6401373 -18.004706 -9.2928606 0 712100 -9.2930416 -9.2930416 -0.19226013 0.43967322 -0.86904783 -0.14740579 -9.2930416 0 712200 -9.2930549 -9.2930549 -0.062959595 -0.039144515 0.12721693 -0.2769512 -9.2930549 0 712300 -9.2930552 -9.2930552 -0.0050590143 0.059047301 0.035558288 -0.10978263 -9.2930552 0 712400 -9.2930553 -9.2930553 -0.0071285468 -0.0079545097 -0.0083545717 -0.0050765591 -9.2930553 0 712500 -9.2930553 -9.2930553 0.010673587 0.010490155 0.019894708 0.0016358981 -9.2930553 0 712600 -9.2930553 -9.2930553 -0.00012961753 0.0051535856 0.0030141753 -0.0085566134 -9.2930553 0 712700 -9.2930553 -9.2930553 -0.0001038687 6.6352471e-06 -0.00010907713 -0.0002091642 -9.2930553 0 712718 -9.2930553 -9.2930553 -0.00016035796 -0.00017702665 -9.1029095e-05 -0.00021301812 -9.2930553 0 Loop time of 1.49514 on 1 procs for 672 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29286062058 -9.2930553207 -9.2930553207 Force two-norm initial, final = 0.0528933 8.47116e-07 Force max component initial, final = 0.0476528 5.6381e-07 Final line search alpha, max atom move = 1 5.6381e-07 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4095 | 1.4095 | 1.4095 | 0.0 | 94.27 Neigh | 0.0088184 | 0.0088184 | 0.0088184 | 0.0 | 0.59 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 1.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.05669 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 712718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712718 -9.296354 -9.296354 -5.9121542 6.3416049 -7.139211 -16.938857 -9.296354 0 712800 -9.2965302 -9.2965302 0.070787595 -0.028680967 0.12406184 0.11698191 -9.2965302 0 712900 -9.2965313 -9.2965313 -0.030709733 -0.040046856 -0.12205731 0.069974966 -9.2965313 0 713000 -9.2965314 -9.2965314 0.027863517 0.13504481 -0.086005675 0.03455141 -9.2965314 0 713100 -9.2965314 -9.2965314 0.0040313697 -0.0031121226 0.00010581596 0.015100416 -9.2965314 0 713200 -9.2965314 -9.2965314 -0.0044663309 -0.0088978732 -0.0069801782 0.0024790587 -9.2965314 0 713300 -9.2965314 -9.2965314 -0.0085563653 -0.0090341819 -0.0041261251 -0.012508789 -9.2965314 0 713400 -9.2965314 -9.2965314 -0.00012279545 0.00015329693 0.0019715134 -0.0024931967 -9.2965314 0 713424 -9.2965314 -9.2965314 1.587766e-07 -1.1380627e-06 1.3958739e-06 2.185186e-07 -9.2965314 0 Loop time of 1.91617 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2963540401 -9.29653140859 -9.29653140859 Force two-norm initial, final = 0.052437 3.04407e-07 Force max component initial, final = 0.0448189 7.16326e-08 Final line search alpha, max atom move = 0.5 3.58163e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8033 | 1.8033 | 1.8033 | 0.0 | 94.11 Neigh | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.18 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 1.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.08885 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713424 -9.2992176 -9.2992176 -5.3297374 6.4944562 -8.5463551 -13.937313 -9.2992176 0 713500 -9.2993392 -9.2993392 -0.041478333 -0.040150726 -0.041651195 -0.042633078 -9.2993392 0 713600 -9.2993397 -9.2993397 -0.079387138 -0.11684896 -0.069268664 -0.052043788 -9.2993397 0 713700 -9.2993397 -9.2993397 -0.028101961 -0.037400972 0.055773122 -0.10267803 -9.2993397 0 713800 -9.29934 -9.29934 -0.0012894654 -0.0034364615 0.0032966913 -0.0037286261 -9.29934 0 713900 -9.29934 -9.29934 0.0024875025 0.00032992988 0.0043370125 0.002795565 -9.29934 0 713984 -9.29934 -9.29934 -2.7151335e-05 0.00024159744 -0.00020692517 -0.00011612627 -9.29934 0 Loop time of 1.48568 on 1 procs for 560 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2992175532 -9.2993400387 -9.2993400387 Force two-norm initial, final = 0.0472878 9.16905e-07 Force max component initial, final = 0.0368687 6.38843e-07 Final line search alpha, max atom move = 1 6.38843e-07 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3915 | 1.3915 | 1.3915 | 0.0 | 93.66 Neigh | 0.0047452 | 0.0047452 | 0.0047452 | 0.0 | 0.32 Comm | 0.033006 | 0.033006 | 0.033006 | 0.0 | 2.22 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.05555 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713984 -9.3006457 -9.3006457 -2.3732356 8.3369788 -8.756188 -6.7004975 -9.3006457 0 714000 -9.3006742 -9.3006742 0.088405523 0.085126104 0.12912349 0.050966972 -9.3006742 0 714100 -9.3006781 -9.3006781 -0.20526951 -0.20977653 -0.35240486 -0.053627148 -9.3006781 0 714200 -9.3006781 -9.3006781 0.0040707364 0.030494167 0.014392291 -0.032674248 -9.3006781 0 714300 -9.3006782 -9.3006782 0.0050339431 0.0029701636 -0.0071192187 0.019250885 -9.3006782 0 714400 -9.3006782 -9.3006782 0.0012193137 0.0011900726 0.0035236595 -0.001055791 -9.3006782 0 714500 -9.3006782 -9.3006782 -0.0004684994 -0.00093583577 0.00054535669 -0.0010150191 -9.3006782 0 714600 -9.3006782 -9.3006782 -8.9961609e-05 -0.0001497142 -5.1140898e-05 -6.902973e-05 -9.3006782 0 714667 -9.3006782 -9.3006782 2.7506039e-05 2.44203e-05 -3.4527046e-05 9.2624862e-05 -9.3006782 0 Loop time of 2.16556 on 1 procs for 683 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 = -9.30064571397 -9.30067816751 -9.30067816751 Force two-norm initial, final = 0.0367845 2.71292e-07 Force max component initial, final = 0.0231584 2.44983e-07 Final line search alpha, max atom move = 1 2.44983e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0654 | 2.0654 | 2.0654 | 0.0 | 95.38 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.08 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.04 Other | | 0.07857 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714667 -9.2997219 -9.2997219 1.8307308 8.9989588 -8.2007686 4.6940024 -9.2997219 0 714700 -9.2997388 -9.2997388 0.15959186 0.18441702 0.12912622 0.16523235 -9.2997388 0 714800 -9.2997394 -9.2997394 0.0023479198 0.0037135683 0.0026830971 0.00064709397 -9.2997394 0 714900 -9.2997394 -9.2997394 0.0028108186 0.0064618703 -0.0095559517 0.011526537 -9.2997394 0 715000 -9.2997394 -9.2997394 1.5637125e-06 -3.4251205e-05 4.428296e-05 -5.3406177e-06 -9.2997394 0 715100 -9.2997394 -9.2997394 5.9623693e-06 -2.8225841e-06 1.0700371e-05 1.0009321e-05 -9.2997394 0 715174 -9.2997394 -9.2997394 5.43038e-06 2.330178e-06 8.6548727e-06 5.3060893e-06 -9.2997394 0 Loop time of 2.17144 on 1 procs for 507 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29972187486 -9.29973942154 -9.29973942154 Force two-norm initial, final = 0.0346256 2.97913e-08 Force max component initial, final = 0.0237985 2.28951e-08 Final line search alpha, max atom move = 1 2.28951e-08 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0972 | 2.0972 | 2.0972 | 0.0 | 96.58 Neigh | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.07 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 0.63 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.03 Other | | 0.05841 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715174 -9.2959958 -9.2959958 6.974664 8.8689508 -6.867451 18.922492 -9.2959958 0 715200 -9.2961747 -9.2961747 -0.12235203 0.068183604 -0.057264893 -0.3779748 -9.2961747 0 715300 -9.2961942 -9.2961942 -0.045917988 -0.028481559 -0.052223961 -0.057048446 -9.2961942 0 715400 -9.2961945 -9.2961945 -0.0063206075 -0.0052244402 -0.005418148 -0.0083192344 -9.2961945 0 715500 -9.2961946 -9.2961946 -0.0042787249 -0.0079635983 -0.0012339163 -0.0036386602 -9.2961946 0 715600 -9.2961946 -9.2961946 7.6200617e-05 -0.0011793612 0.0031015115 -0.0016935485 -9.2961946 0 715700 -9.2961946 -9.2961946 0.00045116415 0.0012617316 -4.2078643e-05 0.00013383953 -9.2961946 0 715724 -9.2961946 -9.2961946 -0.00023564935 -0.00073885715 0.0001155859 -8.36768e-05 -9.2961946 0 Loop time of 1.42727 on 1 procs for 550 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29599577039 -9.29619456275 -9.29619456275 Force two-norm initial, final = 0.0592995 2.07018e-06 Force max component initial, final = 0.0500452 1.95432e-06 Final line search alpha, max atom move = 1 1.95432e-06 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 94.13 Neigh | 0.0045719 | 0.0045719 | 0.0045719 | 0.0 | 0.32 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 1.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.04 Other | | 0.06319 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715724 -9.2898636 -9.2898636 13.038563 9.0553652 -4.3262327 34.386555 -9.2898636 0 715800 -9.2904398 -9.2904398 -0.87091179 -0.065915047 -0.78743764 -1.7593827 -9.2904398 0 715900 -9.2904446 -9.2904446 0.014161714 0.27242534 0.11962353 -0.34956373 -9.2904446 0 716000 -9.2904451 -9.2904451 0.0048826658 -0.017838817 -0.008024598 0.040511412 -9.2904451 0 716100 -9.2904452 -9.2904452 -0.0044679784 0.032512128 -0.041667626 -0.0042484374 -9.2904452 0 716200 -9.2904452 -9.2904452 -0.015969815 -0.019215734 -0.01235846 -0.016335251 -9.2904452 0 716300 -9.2904452 -9.2904452 -0.00260645 -0.0079659293 0.0032000989 -0.0030535198 -9.2904452 0 716400 -9.2904452 -9.2904452 0.0022928064 0.0064779805 0.00014241712 0.00025802159 -9.2904452 0 716500 -9.2904452 -9.2904452 0.0035975585 0.0040508951 -0.0010098925 0.007751673 -9.2904452 0 716600 -9.2904452 -9.2904452 -0.00059013774 -4.6965233e-05 -0.0009716233 -0.00075182468 -9.2904452 0 716700 -9.2904452 -9.2904452 0.001156572 0.0012114394 0.0011926322 0.0010656444 -9.2904452 0 716732 -9.2904452 -9.2904452 -0.00018056766 -0.0002313706 -0.00016910445 -0.00014122793 -9.2904452 0 Loop time of 3.45311 on 1 procs for 1008 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 = -9.28986359552 -9.29044521182 -9.29044521182 Force two-norm initial, final = 0.096842 8.65281e-07 Force max component initial, final = 0.0909651 6.12315e-07 Final line search alpha, max atom move = 1 6.12315e-07 Iterations, force evaluations = 1008 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2576 | 3.2576 | 3.2576 | 0.0 | 94.34 Neigh | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.32 Comm | 0.028114 | 0.028114 | 0.028114 | 0.0 | 0.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.03 Other | | 0.1551 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716732 -9.2824768 -9.2824768 14.675511 5.2104143 -3.0193088 41.835426 -9.2824768 0 716800 -9.2833315 -9.2833315 -0.10722057 0.16962939 0.45711842 -0.94840953 -9.2833315 0 716900 -9.2833505 -9.2833505 0.58241956 0.85787421 -0.42241341 1.3117979 -9.2833505 0 717000 -9.2833528 -9.2833528 -0.097176452 -0.27751676 0.096602521 -0.11061512 -9.2833528 0 717100 -9.283353 -9.283353 0.023979566 0.0068649249 0.058156702 0.0069170724 -9.283353 0 717200 -9.2833531 -9.2833531 0.005407788 0.012976138 0.0012550163 0.0019922092 -9.2833531 0 717300 -9.2833531 -9.2833531 0.0093990108 0.019564886 0.0025575528 0.0060745937 -9.2833531 0 717400 -9.2833531 -9.2833531 0.0003489755 0.00070063215 0.00013188749 0.00021440686 -9.2833531 0 717464 -9.2833531 -9.2833531 4.4581605e-07 5.596584e-07 -1.815174e-06 2.5929638e-06 -9.2833531 0 Loop time of 2.35708 on 1 procs for 732 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 = -9.28247683718 -9.28335310185 -9.28335310185 Force two-norm initial, final = 0.114686 1.79274e-07 Force max component initial, final = 0.110719 3.71273e-08 Final line search alpha, max atom move = 0.5 1.85637e-08 Iterations, force evaluations = 732 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1853 | 2.1853 | 2.1853 | 0.0 | 92.71 Neigh | 0.040024 | 0.040024 | 0.040024 | 0.0 | 1.70 Comm | 0.044432 | 0.044432 | 0.044432 | 0.0 | 1.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Other | | 0.0863 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 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 : 717464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717464 -9.2747363 -9.2747363 15.456064 2.0784272 -2.3604232 46.650187 -9.2747363 0 717500 -9.2756921 -9.2756921 -5.2662947 -1.2481557 -9.7801089 -4.7706195 -9.2756921 0 717600 -9.2757732 -9.2757732 -0.80762115 -1.1448506 -0.58810245 -0.68991043 -9.2757732 0 717700 -9.275774 -9.275774 0.023077732 -0.01730899 -0.0069017588 0.093443946 -9.275774 0 717800 -9.2757741 -9.2757741 -0.0037841112 -0.0075736182 -0.01024432 0.0064656046 -9.2757741 0 717900 -9.2757741 -9.2757741 -0.00022097733 -9.1533941e-05 -0.00013746939 -0.00043392866 -9.2757741 0 718000 -9.2757741 -9.2757741 -0.00029544599 -0.00043815951 -0.00045073689 2.5584329e-06 -9.2757741 0 718012 -9.2757741 -9.2757741 3.6254933e-05 6.6134872e-05 6.104471e-05 -1.8414783e-05 -9.2757741 0 Loop time of 1.17696 on 1 procs for 548 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27473628097 -9.27577411884 -9.27577411884 Force two-norm initial, final = 0.126876 3.81113e-07 Force max component initial, final = 0.123526 1.75241e-07 Final line search alpha, max atom move = 1 1.75241e-07 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 94.12 Neigh | 0.0070765 | 0.0070765 | 0.0070765 | 0.0 | 0.60 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 1.30 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.04612 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 718012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718012 -9.2672816 -9.2672816 16.350608 1.5787732 -1.0151458 48.488197 -9.2672816 0 718100 -9.2683429 -9.2683429 -0.16949781 -0.6162454 0.018025218 0.08972675 -9.2683429 0 718200 -9.2683508 -9.2683508 -1.6993852 -1.3719925 -2.3516469 -1.3745161 -9.2683508 0 718300 -9.2683558 -9.2683558 0.098848413 0.050932215 0.087779085 0.15783394 -9.2683558 0 718400 -9.2683558 -9.2683558 -0.026075928 -0.033925949 -0.022040506 -0.022261329 -9.2683558 0 718500 -9.2683559 -9.2683559 0.0046042384 0.0070379216 -0.00092025766 0.0076950514 -9.2683559 0 718600 -9.2683559 -9.2683559 1.2438655e-07 -3.0893537e-05 -5.5474328e-06 3.681413e-05 -9.2683559 0 718627 -9.2683559 -9.2683559 -1.1752294e-06 -2.5209322e-06 3.4947976e-06 -4.4995535e-06 -9.2683559 0 Loop time of 1.46966 on 1 procs for 615 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26728164154 -9.26835585116 -9.26835585116 Force two-norm initial, final = 0.131567 2.65548e-08 Force max component initial, final = 0.128464 1.19206e-08 Final line search alpha, max atom move = 0.5 5.96028e-09 Iterations, force evaluations = 615 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3852 | 1.3852 | 1.3852 | 0.0 | 94.25 Neigh | 0.013556 | 0.013556 | 0.013556 | 0.0 | 0.92 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 1.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.05 Other | | 0.05226 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 718627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718627 -9.2606133 -9.2606133 15.183947 0.188993 -0.5969377 45.959786 -9.2606133 0 718700 -9.2615208 -9.2615208 -0.98987273 -3.4158608 -1.2301019 1.6763445 -9.2615208 0 718800 -9.261566 -9.261566 -0.14879176 -0.13762101 -0.14050722 -0.16824705 -9.261566 0 718900 -9.2615661 -9.2615661 0.098699117 0.053509773 0.17073514 0.071852438 -9.2615661 0 719000 -9.2615663 -9.2615663 0.02687662 0.022147585 0.024948762 0.033533514 -9.2615663 0 719100 -9.2615663 -9.2615663 -0.0032692477 -0.0031664468 -0.0042172414 -0.0024240549 -9.2615663 0 719200 -9.2615663 -9.2615663 0.0030711039 0.003419193 0.0058466016 -5.2482806e-05 -9.2615663 0 719300 -9.2615663 -9.2615663 -0.0028898001 -0.0033116273 -0.006307529 0.00094975601 -9.2615663 0 719400 -9.2615663 -9.2615663 -1.3776081e-05 6.9562697e-05 -3.9034938e-05 -7.1856001e-05 -9.2615663 0 719500 -9.2615663 -9.2615663 -6.5565487e-08 1.2345434e-07 -5.7843873e-07 2.5828793e-07 -9.2615663 0 719600 -9.2615663 -9.2615663 8.316019e-09 1.1451249e-08 7.489061e-09 6.0077466e-09 -9.2615663 0 719642 -9.2615663 -9.2615663 3.6360631e-09 1.7953575e-09 3.2178783e-09 5.8949536e-09 -9.2615663 0 Loop time of 3.78294 on 1 procs for 1015 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 = -9.26061329265 -9.26156627341 -9.26156627341 Force two-norm initial, final = 0.124614 2.33859e-11 Force max component initial, final = 0.121844 1.56276e-11 Final line search alpha, max atom move = 1 1.56276e-11 Iterations, force evaluations = 1015 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5918 | 3.5918 | 3.5918 | 0.0 | 94.95 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 0.38 Comm | 0.029432 | 0.029432 | 0.029432 | 0.0 | 0.78 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.03 Other | | 0.146 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 719642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719642 -9.2547666 -9.2547666 13.260491 -1.6363146 -0.29499664 41.712785 -9.2547666 0 719700 -9.2555208 -9.2555208 0.27677161 0.44406086 0.20189165 0.18436233 -9.2555208 0 719800 -9.2555434 -9.2555434 -0.056359494 -0.07865654 0.14966912 -0.24009106 -9.2555434 0 719900 -9.2555461 -9.2555461 -0.096396114 -0.15746041 0.0037545075 -0.13548244 -9.2555461 0 720000 -9.2555468 -9.2555468 0.077746327 0.09096989 0.23084514 -0.088576049 -9.2555468 0 720100 -9.2555471 -9.2555471 0.072121483 0.12568876 0.074653506 0.016022184 -9.2555471 0 720200 -9.2555472 -9.2555472 0.010163138 0.011474594 0.011512551 0.0075022685 -9.2555472 0 720300 -9.2555472 -9.2555472 0.058493654 0.047133262 0.10555575 0.022791953 -9.2555472 0 720400 -9.2555472 -9.2555472 0.0030434353 0.0059737314 0.0061948039 -0.0030382296 -9.2555472 0 720500 -9.2555472 -9.2555472 -0.00073415627 0.0002179445 0.002118077 -0.0045384903 -9.2555472 0 720586 -9.2555472 -9.2555472 0.00018576205 0.00019011625 0.00027073143 9.6438473e-05 -9.2555472 0 Loop time of 2.2337 on 1 procs for 944 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25476664559 -9.25554724168 -9.25554724168 Force two-norm initial, final = 0.113163 9.54451e-07 Force max component initial, final = 0.110651 7.18516e-07 Final line search alpha, max atom move = 1 7.18516e-07 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 94.45 Neigh | 0.0071311 | 0.0071311 | 0.0071311 | 0.0 | 0.32 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 1.10 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.04 Other | | 0.09104 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 720586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720586 -9.2548387 -9.2548387 1.4200301 0.34833028 -0.52435552 4.4361156 -9.2548387 0 720600 -9.2548471 -9.2548471 -0.24503577 -0.25696076 -0.21494535 -0.26320119 -9.2548471 0 720700 -9.2548486 -9.2548486 -0.19155959 -0.21164947 -0.23789062 -0.12513868 -9.2548486 0 720800 -9.2548486 -9.2548486 -0.012854548 -0.0054974989 -0.0083072022 -0.024758943 -9.2548486 0 720900 -9.2548486 -9.2548486 -0.0029264646 0.0019901366 0.0011192763 -0.011888807 -9.2548486 0 721000 -9.2548486 -9.2548486 0.0086665658 0.017108185 0.0079644169 0.00092709565 -9.2548486 0 721100 -9.2548486 -9.2548486 0.003262956 -0.00058467112 0.0065753251 0.003798214 -9.2548486 0 721200 -9.2548486 -9.2548486 -5.4640366e-05 0.00098401955 -0.0019343713 0.00078643061 -9.2548486 0 721300 -9.2548486 -9.2548486 -0.00041606064 2.3716428e-05 -0.0027710863 0.0014991879 -9.2548486 0 721347 -9.2548486 -9.2548486 -2.1133787e-05 -3.9688344e-05 5.7022972e-05 -8.073599e-05 -9.2548486 0 Loop time of 1.70387 on 1 procs for 761 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2548386973 -9.25484862895 -9.25484862895 Force two-norm initial, final = 0.0121395 6.56669e-07 Force max component initial, final = 0.0117741 2.14284e-07 Final line search alpha, max atom move = 1 2.14284e-07 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6172 | 1.6172 | 1.6172 | 0.0 | 94.92 Neigh | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.10 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 1.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.0639 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721347 -9.249046 -9.249046 11.179062 -2.129651 -0.38814677 36.054983 -9.249046 0 721400 -9.2496277 -9.2496277 -0.10992229 -1.0407458 0.28681911 0.4241598 -9.2496277 0 721500 -9.2496422 -9.2496422 -0.00025310541 0.082842483 -0.036111413 -0.047490386 -9.2496422 0 721600 -9.2496427 -9.2496427 0.12980984 0.23401177 0.072251958 0.083165787 -9.2496427 0 721700 -9.249643 -9.249643 0.028752639 0.019582555 0.46560016 -0.3989248 -9.249643 0 721800 -9.2496433 -9.2496433 0.083125356 0.092745613 0.085126827 0.071503627 -9.2496433 0 721900 -9.2496433 -9.2496433 -0.001942493 -0.017317072 -0.015327188 0.026816781 -9.2496433 0 722000 -9.2496433 -9.2496433 -0.0094095121 -0.0072422841 -0.0068617549 -0.014124497 -9.2496433 0 722100 -9.2496433 -9.2496433 0.0015084185 0.00094334284 0.00141866 0.0021632526 -9.2496433 0 722200 -9.2496433 -9.2496433 -0.00017818437 0.00049912711 -0.00096006725 -7.3612973e-05 -9.2496433 0 722210 -9.2496433 -9.2496433 0.00029674118 0.00045030435 0.00013069514 0.00030922406 -9.2496433 0 Loop time of 2.27239 on 1 procs for 863 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 = -9.24904598145 -9.24964330597 -9.24964330597 Force two-norm initial, final = 0.0979798 1.65082e-06 Force max component initial, final = 0.0957012 1.19591e-06 Final line search alpha, max atom move = 1 1.19591e-06 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1121 | 2.1121 | 2.1121 | 0.0 | 92.95 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.82 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 1.66 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.05 Other | | 0.1026 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 722210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722210 -9.2448096 -9.2448096 9.9829925 -1.7540257 0.03827487 31.664728 -9.2448096 0 722300 -9.2452585 -9.2452585 0.4232565 0.86470523 0.3989049 0.006159384 -9.2452585 0 722400 -9.245261 -9.245261 -0.18899123 -0.15422248 -0.18412935 -0.22862185 -9.245261 0 722500 -9.2452619 -9.2452619 0.022335998 0.017442305 -0.011585333 0.061151023 -9.2452619 0 722600 -9.2452623 -9.2452623 0.046065294 -0.042396467 0.17469422 0.0058981267 -9.2452623 0 722700 -9.2452624 -9.2452624 0.0082662107 0.0013239442 0.022064889 0.0014097992 -9.2452624 0 722800 -9.2452624 -9.2452624 0.012404225 0.018590901 0.0095077778 0.009113995 -9.2452624 0 722900 -9.2452624 -9.2452624 6.6851444e-05 -0.00012798 0.00015201532 0.00017651901 -9.2452624 0 722948 -9.2452624 -9.2452624 0.00079990871 0.00086650338 0.00065859693 0.00087462582 -9.2452624 0 Loop time of 2.41474 on 1 procs for 738 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24480956305 -9.245262369 -9.245262369 Force two-norm initial, final = 0.0859588 3.73034e-06 Force max component initial, final = 0.0840886 2.32264e-06 Final line search alpha, max atom move = 1 2.32264e-06 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2868 | 2.2868 | 2.2868 | 0.0 | 94.70 Neigh | 0.0063982 | 0.0063982 | 0.0063982 | 0.0 | 0.26 Comm | 0.037247 | 0.037247 | 0.037247 | 0.0 | 1.54 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.0833 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 722948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722948 -9.2413451 -9.2413451 8.199184 -1.7479724 0.078050822 26.267473 -9.2413451 0 723000 -9.2416482 -9.2416482 1.1763588 2.1861944 -2.1078969 3.4507789 -9.2416482 0 723100 -9.2416598 -9.2416598 -0.011877985 -0.23028527 -0.18661885 0.38127016 -9.2416598 0 723200 -9.24166 -9.24166 0.10911093 0.10520245 0.10136154 0.12076879 -9.24166 0 723300 -9.2416601 -9.2416601 0.066618148 0.081842433 0.060047849 0.057964161 -9.2416601 0 723400 -9.2416601 -9.2416601 -0.0054267432 -0.0079001924 0.00057304836 -0.0089530854 -9.2416601 0 723500 -9.2416601 -9.2416601 0.0013057229 6.6424419e-05 0.0045574727 -0.00070672844 -9.2416601 0 723600 -9.2416601 -9.2416601 0.00018786716 0.00016083501 5.9875659e-05 0.00034289083 -9.2416601 0 723637 -9.2416601 -9.2416601 -1.982519e-05 4.2807314e-05 -7.1843804e-05 -3.0439081e-05 -9.2416601 0 Loop time of 1.79387 on 1 procs for 689 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24134510697 -9.24166012298 -9.24166012298 Force two-norm initial, final = 0.0713541 2.43438e-07 Force max component initial, final = 0.0697866 1.90937e-07 Final line search alpha, max atom move = 1 1.90937e-07 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 94.21 Neigh | 0.0054085 | 0.0054085 | 0.0054085 | 0.0 | 0.30 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 1.11 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.04 Other | | 0.07769 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 723637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723637 -9.2385901 -9.2385901 6.5030529 -1.5765017 0.082827942 21.002832 -9.2385901 0 723700 -9.238789 -9.238789 0.30715155 2.6516532 -1.8073429 0.077144297 -9.238789 0 723800 -9.2387922 -9.2387922 -0.10957774 -0.036340299 -0.183629 -0.10876392 -9.2387922 0 723900 -9.2387929 -9.2387929 -0.053177705 -0.031981284 -0.060791954 -0.066759878 -9.2387929 0 724000 -9.238794 -9.238794 0.023183836 0.14035522 0.1421883 -0.21299201 -9.238794 0 724100 -9.2387942 -9.2387942 -0.0015784613 -0.0019014473 -0.002285462 -0.0005484747 -9.2387942 0 724200 -9.2387942 -9.2387942 9.2884511e-05 0.00012562831 0.00018684754 -3.3822322e-05 -9.2387942 0 724231 -9.2387942 -9.2387942 2.9730191e-06 2.5633559e-06 2.4852757e-06 3.8704257e-06 -9.2387942 0 Loop time of 1.95389 on 1 procs for 594 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23859008195 -9.23879416399 -9.23879416399 Force two-norm initial, final = 0.0570872 1.75594e-08 Force max component initial, final = 0.0558207 1.02867e-08 Final line search alpha, max atom move = 1 1.02867e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 93.03 Neigh | 0.01916 | 0.01916 | 0.01916 | 0.0 | 0.98 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.04 Other | | 0.09825 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724231 -9.2365041 -9.2365041 4.9019586 -1.2928693 0.069563211 15.929182 -9.2365041 0 724300 -9.2366211 -9.2366211 0.051432309 -0.065924554 -0.077653591 0.29787507 -9.2366211 0 724400 -9.2366226 -9.2366226 0.037612471 0.029363736 0.010781736 0.072691941 -9.2366226 0 724500 -9.2366231 -9.2366231 -0.021396434 0.012879971 0.01472812 -0.091797393 -9.2366231 0 724600 -9.2366232 -9.2366232 -0.049043426 -0.080415846 -0.0936612 0.026946768 -9.2366232 0 724700 -9.2366232 -9.2366232 -0.00040780548 -0.00063715332 0.001789311 -0.0023755741 -9.2366232 0 724800 -9.2366232 -9.2366232 0.0011653437 0.0014749702 0.00066087643 0.0013601844 -9.2366232 0 724900 -9.2366232 -9.2366232 -0.00011722892 -0.00064677026 -5.3732558e-05 0.00034881606 -9.2366232 0 724921 -9.2366232 -9.2366232 -0.00012459636 6.1341184e-05 0.00033976281 -0.00077489307 -9.2366232 0 Loop time of 2.06933 on 1 procs for 690 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23650410467 -9.23662323846 -9.23662323846 Force two-norm initial, final = 0.0433176 2.26067e-06 Force max component initial, final = 0.0423491 2.06013e-06 Final line search alpha, max atom move = 1 2.06013e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9262 | 1.9262 | 1.9262 | 0.0 | 93.09 Neigh | 0.0053561 | 0.0053561 | 0.0053561 | 0.0 | 0.26 Comm | 0.051198 | 0.051198 | 0.051198 | 0.0 | 2.47 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.04 Other | | 0.08558 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 724921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724921 -9.2350543 -9.2350543 3.3876043 -0.93938591 0.046462898 11.055736 -9.2350543 0 725000 -9.2351121 -9.2351121 0.056120447 -0.017588105 0.06792052 0.11802893 -9.2351121 0 725100 -9.2351125 -9.2351125 0.034753055 0.059761302 -0.00022743384 0.044725295 -9.2351125 0 725200 -9.2351126 -9.2351126 -0.0042397437 -0.0025913936 -0.0017902853 -0.0083375523 -9.2351126 0 725300 -9.2351126 -9.2351126 0.0032556442 0.0053099308 0.010248473 -0.0057914711 -9.2351126 0 725400 -9.2351126 -9.2351126 0.0018512431 0.001265526 0.00024721991 0.0040409834 -9.2351126 0 725424 -9.2351126 -9.2351126 -0.00039393702 -0.00057439891 -0.00050736118 -0.00010005097 -9.2351126 0 Loop time of 2.00681 on 1 procs for 503 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23505425001 -9.23511256339 -9.23511256339 Force two-norm initial, final = 0.0300747 2.25823e-06 Force max component initial, final = 0.0293996 1.52773e-06 Final line search alpha, max atom move = 1 1.52773e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9447 | 1.9447 | 1.9447 | 0.0 | 96.91 Neigh | 0.0050704 | 0.0050704 | 0.0050704 | 0.0 | 0.25 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 0.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.04253 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 725424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725424 -9.2342167 -9.2342167 1.9468775 -0.54841733 0.017145761 6.3719041 -9.2342167 0 725500 -9.234236 -9.234236 -0.15180874 0.14272147 -0.21365019 -0.3844975 -9.234236 0 725600 -9.2342364 -9.2342364 -0.0056897394 -0.02734334 0.0014264389 0.0088476827 -9.2342364 0 725700 -9.2342364 -9.2342364 0.043486855 0.060477724 0.011315255 0.058667586 -9.2342364 0 725800 -9.2342364 -9.2342364 0.020898417 0.040287071 -0.0020600775 0.024468258 -9.2342364 0 725900 -9.2342364 -9.2342364 0.0016378294 0.0029550921 0.00048576576 0.0014726303 -9.2342364 0 726000 -9.2342364 -9.2342364 7.9598824e-05 0.00011140509 4.2210757e-05 8.5180624e-05 -9.2342364 0 726100 -9.2342364 -9.2342364 1.44469e-05 3.732984e-06 2.9651957e-05 9.9557588e-06 -9.2342364 0 726130 -9.2342364 -9.2342364 -1.8720059e-08 -1.0546377e-07 -5.8026314e-08 1.0732991e-07 -9.2342364 0 Loop time of 2.32437 on 1 procs for 706 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23421672996 -9.23423642971 -9.23423642971 Force two-norm initial, final = 0.0173352 2.59116e-08 Force max component initial, final = 0.0169472 5.13697e-09 Final line search alpha, max atom move = 0.5 2.56849e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1857 | 2.1857 | 2.1857 | 0.0 | 94.03 Neigh | 0.002672 | 0.002672 | 0.002672 | 0.0 | 0.11 Comm | 0.048675 | 0.048675 | 0.048675 | 0.0 | 2.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.013166 | 0.013166 | 0.013166 | 0.0 | 0.57 Other | | 0.07403 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 726130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726130 -9.2339777 -9.2339777 0.5651079 -0.14268617 -0.01290364 1.8509135 -9.2339777 0 726200 -9.2339793 -9.2339793 -0.049833647 -0.10239 -0.029789624 -0.017321317 -9.2339793 0 726300 -9.2339794 -9.2339794 0.027327751 -0.026643995 0.044436434 0.064190815 -9.2339794 0 726400 -9.2339794 -9.2339794 0.013301665 0.019700582 0.019425646 0.00077876708 -9.2339794 0 726500 -9.2339794 -9.2339794 -0.00048223353 3.9624554e-05 -0.0015884074 0.00010208231 -9.2339794 0 726599 -9.2339794 -9.2339794 -1.9927752e-05 -7.5828811e-06 -0.00015015775 9.7957372e-05 -9.2339794 0 Loop time of 1.29915 on 1 procs for 469 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 = -9.23397770014 -9.23397939198 -9.23397939198 Force two-norm initial, final = 0.0050322 4.81333e-07 Force max component initial, final = 0.0049233 3.9942e-07 Final line search alpha, max atom move = 1 3.9942e-07 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012344 | 0.012344 | 0.012344 | 0.0 | 0.95 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.04 Other | | 0.0406 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726599 -9.2343335 -9.2343335 -0.7746736 0.25573819 -0.043850228 -2.5359088 -9.2343335 0 726600 -9.2343337 -9.2343337 0.36826949 0.58786952 0.47739208 0.039546872 -9.2343337 0 726700 -9.2343367 -9.2343367 -0.0034253491 0.0091306507 0.0065366667 -0.025943365 -9.2343367 0 726800 -9.2343367 -9.2343367 -0.0011204683 -0.010028375 -0.0026267159 0.0092936858 -9.2343367 0 726900 -9.2343367 -9.2343367 0.00026597125 0.0012441472 0.000232423 -0.00067865647 -9.2343367 0 726954 -9.2343367 -9.2343367 -3.8793007e-07 1.7284671e-06 -1.6102906e-06 -1.2819667e-06 -9.2343367 0 Loop time of 0.836859 on 1 procs for 355 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23433351509 -9.2343367494 -9.2343367494 Force two-norm initial, final = 0.00690927 2.88074e-07 Force max component initial, final = 0.00674554 5.16639e-08 Final line search alpha, max atom move = 0.5 2.5832e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79906 | 0.79906 | 0.79906 | 0.0 | 95.48 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.13 Comm | 0.0087366 | 0.0087366 | 0.0087366 | 0.0 | 1.04 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.04 Other | | 0.02762 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726954 -9.2352908 -9.2352908 -2.0873806 0.62945241 -0.073261076 -6.8183331 -9.2352908 0 727000 -9.2353135 -9.2353135 0.026161414 0.10558414 0.53291637 -0.56001627 -9.2353135 0 727100 -9.2353146 -9.2353146 0.011537378 0.011065243 0.01100643 0.01254046 -9.2353146 0 727200 -9.2353147 -9.2353147 0.0051685955 0.016259414 0.02006131 -0.020814938 -9.2353147 0 727300 -9.2353147 -9.2353147 -0.00047763394 -0.00026397639 0.00017789999 -0.0013468254 -9.2353147 0 727400 -9.2353147 -9.2353147 2.3839376e-05 -2.2076873e-05 -3.9583853e-05 0.00013317885 -9.2353147 0 727500 -9.2353147 -9.2353147 8.1261895e-07 -2.2956756e-07 4.2409635e-07 2.2433281e-06 -9.2353147 0 727600 -9.2353147 -9.2353147 6.2655963e-09 5.5127779e-09 5.3657569e-09 7.9182541e-09 -9.2353147 0 727636 -9.2353147 -9.2353147 5.2665867e-09 4.0223799e-09 2.0103934e-09 9.7669869e-09 -9.2353147 0 Loop time of 1.50022 on 1 procs for 682 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23529082372 -9.23531465533 -9.23531465533 Force two-norm initial, final = 0.0185608 3.48919e-11 Force max component initial, final = 0.0181361 2.59792e-11 Final line search alpha, max atom move = 1 2.59792e-11 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 93.93 Neigh | 0.0025735 | 0.0025735 | 0.0025735 | 0.0 | 0.17 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 2.25 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.05385 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 727636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727636 -9.2368664 -9.2368664 -3.3872237 0.96088617 -0.099857056 -11.0227 -9.2368664 0 727700 -9.2369276 -9.2369276 0.1865143 0.053082056 0.09910539 0.40735545 -9.2369276 0 727800 -9.2369298 -9.2369298 0.039765397 0.087812292 0.033643491 -0.0021595912 -9.2369298 0 727900 -9.2369299 -9.2369299 0.010547782 0.048919246 0.0078263556 -0.025102256 -9.2369299 0 728000 -9.2369299 -9.2369299 0.032904378 0.039146532 0.031996415 0.027570186 -9.2369299 0 728100 -9.2369299 -9.2369299 -0.00026239181 -0.00096633873 -0.00029802305 0.00047718636 -9.2369299 0 728200 -9.2369299 -9.2369299 -0.00017786428 0.00047535226 -9.0605127e-05 -0.00091833998 -9.2369299 0 728300 -9.2369299 -9.2369299 3.0161311e-05 4.8622307e-05 2.0682462e-05 2.1179166e-05 -9.2369299 0 728320 -9.2369299 -9.2369299 -5.5824272e-06 1.6394274e-06 -5.6398568e-06 -1.2746852e-05 -9.2369299 0 Loop time of 1.89822 on 1 procs for 684 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 = -9.23686642686 -9.23692994542 -9.23692994542 Force two-norm initial, final = 0.0299919 3.89211e-08 Force max component initial, final = 0.0293161 3.39015e-08 Final line search alpha, max atom move = 1 3.39015e-08 Iterations, force evaluations = 684 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8194 | 1.8194 | 1.8194 | 0.0 | 95.85 Neigh | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 0.14 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.05 Other | | 0.05668 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 728320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728320 -9.2390868 -9.2390868 -4.686312 1.2312315 -0.12086852 -15.169299 -9.2390868 0 728400 -9.2392093 -9.2392093 0.076770529 0.022425306 0.28707978 -0.079193502 -9.2392093 0 728500 -9.2392095 -9.2392095 -0.07689474 -0.14827348 -0.019280018 -0.063130726 -9.2392095 0 728600 -9.2392096 -9.2392096 0.0024854204 0.00074838586 0.0047587808 0.0019490945 -9.2392096 0 728670 -9.2392096 -9.2392096 -0.00034216244 -0.00035215754 -0.00012417149 -0.00055015827 -9.2392096 0 Loop time of 0.889944 on 1 procs for 350 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23908677902 -9.23920955763 -9.23920955763 Force two-norm initial, final = 0.0412535 1.9704e-06 Force max component initial, final = 0.0403371 1.46294e-06 Final line search alpha, max atom move = 1 1.46294e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8285 | 0.8285 | 0.8285 | 0.0 | 93.10 Neigh | 0.0055442 | 0.0055442 | 0.0055442 | 0.0 | 0.62 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 2.98 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.05 Other | | 0.02896 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 728670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728670 -9.2419869 -9.2419869 -5.9938457 1.4182451 -0.132014 -19.267768 -9.2419869 0 728700 -9.2421749 -9.2421749 -0.78663403 -0.04500714 -0.98183382 -1.3330611 -9.2421749 0 728800 -9.2421888 -9.2421888 0.13385331 0.1665459 0.049180246 0.18583377 -9.2421888 0 728900 -9.242189 -9.242189 -0.030207057 -0.033639586 -0.0076203817 -0.049361203 -9.242189 0 729000 -9.2421891 -9.2421891 -8.3658028e-06 0.015764552 -0.02777578 0.011986131 -9.2421891 0 729100 -9.2421892 -9.2421892 -0.0052284569 -0.0032823517 -0.0039351936 -0.0084678253 -9.2421892 0 729200 -9.2421892 -9.2421892 3.6322443e-05 0.00026777039 0.00035468424 -0.00051348731 -9.2421892 0 729300 -9.2421892 -9.2421892 3.2954984e-05 5.0846273e-05 5.4800957e-05 -6.7822782e-06 -9.2421892 0 729381 -9.2421892 -9.2421892 6.3039459e-09 -3.0159116e-07 5.0355861e-08 2.7014713e-07 -9.2421892 0 Loop time of 1.63448 on 1 procs for 711 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 = -9.24198685094 -9.24218915668 -9.24218915668 Force two-norm initial, final = 0.0523687 6.32985e-09 Force max component initial, final = 0.0512227 1.70941e-09 Final line search alpha, max atom move = 0.5 8.54707e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 94.92 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 0.33 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 1.15 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.05789 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 729381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729381 -9.2456184 -9.2456184 -6.6976084 2.3173017 -0.03494924 -22.375178 -9.2456184 0 729400 -9.2458723 -9.2458723 -3.7541551 1.3833825 -3.5323223 -9.1135255 -9.2458723 0 729500 -9.2459069 -9.2459069 -0.6585225 -0.19648254 -1.1079447 -0.67114022 -9.2459069 0 729600 -9.2459098 -9.2459098 -0.064664325 -0.15210673 0.040928967 -0.082815215 -9.2459098 0 729700 -9.2459101 -9.2459101 -0.003335985 -0.063887971 0.06240629 -0.0085262744 -9.2459101 0 729800 -9.2459102 -9.2459102 0.010327806 -0.00080734603 -0.040606449 0.072397211 -9.2459102 0 729900 -9.2459102 -9.2459102 -0.0066772295 -0.0085183135 -0.0075638588 -0.0039495161 -9.2459102 0 730000 -9.2459102 -9.2459102 6.2394231e-05 0.00041709704 0.00025353399 -0.00048344833 -9.2459102 0 730100 -9.2459102 -9.2459102 9.2946389e-08 7.6273747e-06 2.1572725e-06 -9.505808e-06 -9.2459102 0 730102 -9.2459102 -9.2459102 -2.3026331e-08 -1.0219006e-05 2.5432598e-07 9.8956007e-06 -9.2459102 0 Loop time of 1.81223 on 1 procs for 721 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24561838828 -9.24591017943 -9.24591017943 Force two-norm initial, final = 0.061039 5.14172e-08 Force max component initial, final = 0.0594647 2.71466e-08 Final line search alpha, max atom move = 0.5 1.35733e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 95.32 Neigh | 0.0063403 | 0.0063403 | 0.0063403 | 0.0 | 0.35 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 1.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.04 Other | | 0.05878 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 730102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730102 -9.2500398 -9.2500398 -7.4269849 3.1054969 0.057022186 -25.443474 -9.2500398 0 730200 -9.250443 -9.250443 -0.035464088 -0.40514192 0.1140651 0.18468456 -9.250443 0 730300 -9.2504441 -9.2504441 -0.028681394 -0.086371736 0.0074210861 -0.0070935328 -9.2504441 0 730400 -9.2504442 -9.2504442 -0.0002523503 -0.0022743883 -0.001524906 0.0030422434 -9.2504442 0 730500 -9.2504442 -9.2504442 3.5653116e-06 0.00022875856 -0.00044669141 0.00022862878 -9.2504442 0 730600 -9.2504442 -9.2504442 6.9781044e-05 0.00024461086 -4.1437295e-05 6.1695672e-06 -9.2504442 0 730700 -9.2504442 -9.2504442 -6.1832494e-05 -0.00011333485 -2.2969022e-05 -4.9193605e-05 -9.2504442 0 730800 -9.2504442 -9.2504442 5.3633495e-06 1.1400101e-05 -1.8425417e-06 6.5324893e-06 -9.2504442 0 730808 -9.2504442 -9.2504442 6.4722744e-10 -1.8003707e-08 -5.2099735e-09 2.5155363e-08 -9.2504442 0 Loop time of 2.10675 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25003983431 -9.25044418584 -9.25044418584 Force two-norm initial, final = 0.0696081 1.84264e-09 Force max component initial, final = 0.0675929 3.92396e-10 Final line search alpha, max atom move = 0.5 1.96198e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.99 | 1.99 | 1.99 | 0.0 | 94.46 Neigh | 0.0085225 | 0.0085225 | 0.0085225 | 0.0 | 0.40 Comm | 0.037783 | 0.037783 | 0.037783 | 0.0 | 1.79 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.04 Other | | 0.06934 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 730808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730808 -9.255267 -9.255267 -9.3533559 1.9965758 0.047084927 -30.103729 -9.255267 0 730900 -9.2557856 -9.2557856 -0.85525791 -3.5696854 -0.066727761 1.0706394 -9.2557856 0 731000 -9.2558111 -9.2558111 0.00062913795 -0.017221592 0.029919453 -0.010810448 -9.2558111 0 731100 -9.2558112 -9.2558112 0.0051789077 0.019879028 -0.0057545294 0.0014122247 -9.2558112 0 731200 -9.2558112 -9.2558112 -0.00041056111 -0.0014695704 0.0012964953 -0.0010586082 -9.2558112 0 731300 -9.2558112 -9.2558112 -0.0014779293 -0.0027858209 0.00036032614 -0.0020082933 -9.2558112 0 731400 -9.2558112 -9.2558112 8.0181054e-05 -0.00020055367 1.1651123e-05 0.00042944571 -9.2558112 0 731417 -9.2558112 -9.2558112 -0.00025167441 -0.00060491953 -0.0004938609 0.0003437572 -9.2558112 0 Loop time of 1.634 on 1 procs for 609 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25526699344 -9.25581117489 -9.25581117489 Force two-norm initial, final = 0.0818437 2.30749e-06 Force max component initial, final = 0.0799389 1.6054e-06 Final line search alpha, max atom move = 1 1.6054e-06 Iterations, force evaluations = 609 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 94.65 Neigh | 0.0093513 | 0.0093513 | 0.0093513 | 0.0 | 0.57 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 1.13 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.0587 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 731417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731417 -9.2613081 -9.2613081 -11.515345 0.34194361 0.25507313 -35.143051 -9.2613081 0 731500 -9.2619953 -9.2619953 0.97442426 -0.0095270073 1.0627213 1.8700784 -9.2619953 0 731600 -9.2620094 -9.2620094 -0.0045174646 -0.27602082 0.099084354 0.16338407 -9.2620094 0 731700 -9.2620298 -9.2620298 0.075340792 -0.34621667 0.346103 0.22613605 -9.2620298 0 731800 -9.2620313 -9.2620313 0.01903686 0.037290688 0.0044152934 0.015404597 -9.2620313 0 731900 -9.2620313 -9.2620313 0.018037029 0.030268243 0.0081567524 0.015686091 -9.2620313 0 732000 -9.2620313 -9.2620313 0.0080979966 0.018471113 0.0033620311 0.0024608453 -9.2620313 0 732100 -9.2620313 -9.2620313 0.0017118563 0.0081212882 -0.0035496198 0.0005639005 -9.2620313 0 732200 -9.2620313 -9.2620313 -0.00057562106 -0.0006032883 -0.00050685116 -0.00061672373 -9.2620313 0 732300 -9.2620313 -9.2620313 -0.00016331915 -0.00010595231 0.00012216802 -0.00050617317 -9.2620313 0 732330 -9.2620313 -9.2620313 -1.9931216e-06 3.3402857e-06 5.5994058e-06 -1.4919056e-05 -9.2620313 0 Loop time of 2.48533 on 1 procs for 913 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26130810881 -9.26203131003 -9.26203131003 Force two-norm initial, final = 0.0951904 5.11603e-08 Force max component initial, final = 0.0932746 3.95978e-08 Final line search alpha, max atom move = 1 3.95978e-08 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3432 | 2.3432 | 2.3432 | 0.0 | 94.28 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 0.49 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 1.16 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.05 Other | | 0.09983 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 732330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732330 -9.2682715 -9.2682715 -13.335463 -2.1011861 0.42548703 -38.330689 -9.2682715 0 732400 -9.2691249 -9.2691249 -0.059955855 -0.26332558 0.0073210093 0.076137007 -9.2691249 0 732500 -9.2691462 -9.2691462 -0.6428929 -0.38595285 -0.8413993 -0.70132653 -9.2691462 0 732600 -9.2691466 -9.2691466 -0.00041641839 0.21328505 -0.039940169 -0.17459414 -9.2691466 0 732700 -9.2691467 -9.2691467 0.00126734 -0.0033065733 0.0024064124 0.004702181 -9.2691467 0 732800 -9.2691467 -9.2691467 0.00011948135 0.00049926622 0.00022328567 -0.00036410784 -9.2691467 0 732900 -9.2691467 -9.2691467 1.5486318e-06 3.1328008e-07 5.7016817e-08 4.2755985e-06 -9.2691467 0 733000 -9.2691467 -9.2691467 2.1260038e-08 3.3796009e-08 3.4418291e-08 -4.4341844e-09 -9.2691467 0 733100 -9.2691467 -9.2691467 -2.509079e-09 -4.9852229e-09 -5.0265595e-09 2.4845454e-09 -9.2691467 0 733141 -9.2691467 -9.2691467 -7.501864e-10 3.0079931e-09 -3.6036588e-10 -4.8981865e-09 -9.2691467 0 Loop time of 2.16934 on 1 procs for 811 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26827151163 -9.26914666198 -9.26914666198 Force two-norm initial, final = 0.103976 1.66894e-11 Force max component initial, final = 0.101675 1.2993e-11 Final line search alpha, max atom move = 1 1.2993e-11 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0451 | 2.0451 | 2.0451 | 0.0 | 94.27 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.79 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 1.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.07997 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 733141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733141 -9.2759321 -9.2759321 -12.923472 -0.91057896 1.0665532 -38.926389 -9.2759321 0 733200 -9.2768314 -9.2768314 -3.2349896 -2.3086159 -2.8223609 -4.5739921 -9.2768314 0 733300 -9.2768739 -9.2768739 0.0016439448 0.1177226 -0.26602377 0.153233 -9.2768739 0 733400 -9.2768745 -9.2768745 0.036183888 -0.06149451 0.12736791 0.042678264 -9.2768745 0 733500 -9.2768747 -9.2768747 0.0064213882 -0.0055729164 -0.0048842932 0.029721374 -9.2768747 0 733600 -9.2768749 -9.2768749 0.016871734 -0.033149069 0.029043657 0.054720614 -9.2768749 0 733700 -9.2768749 -9.2768749 0.0040280543 0.0046115476 0.0082560505 -0.00078343517 -9.2768749 0 733800 -9.2768749 -9.2768749 -0.0045057441 0.003855868 -0.0079672336 -0.0094058669 -9.2768749 0 733900 -9.2768749 -9.2768749 -0.0008964046 -0.00028839578 0.0015212083 -0.0039220263 -9.2768749 0 734000 -9.2768749 -9.2768749 0.00048552551 0.00086094701 -0.00074456143 0.001340191 -9.2768749 0 734100 -9.2768749 -9.2768749 -0.00038648501 -0.00020307107 -0.00039776596 -0.00055861801 -9.2768749 0 734200 -9.2768749 -9.2768749 -0.0078585084 -0.007900469 -0.0086382839 -0.0070367722 -9.2768749 0 734254 -9.2768749 -9.2768749 -4.5623053e-06 -8.331186e-05 1.8556313e-05 5.1068631e-05 -9.2768749 0 Loop time of 3.21139 on 1 procs for 1113 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27593205778 -9.27687488247 -9.27687488247 Force two-norm initial, final = 0.105585 3.10189e-07 Force max component initial, final = 0.103189 2.20685e-07 Final line search alpha, max atom move = 1 2.20685e-07 Iterations, force evaluations = 1113 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9706 | 2.9706 | 2.9706 | 0.0 | 92.50 Neigh | 0.025152 | 0.025152 | 0.025152 | 0.0 | 0.78 Comm | 0.06663 | 0.06663 | 0.06663 | 0.0 | 2.07 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.04 Other | | 0.1475 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734254 -9.2838311 -9.2838311 -13.379607 -3.1782591 1.7474211 -38.707983 -9.2838311 0 734300 -9.2847328 -9.2847328 -0.48607737 -3.8787004 2.7341798 -0.31371153 -9.2847328 0 734400 -9.2847812 -9.2847812 -0.0099119078 -0.016768504 -0.0270591 0.01409188 -9.2847812 0 734500 -9.2847815 -9.2847815 0.034471428 0.010490267 0.065855815 0.027068202 -9.2847815 0 734600 -9.2847815 -9.2847815 -0.0059012183 -0.0091232769 0.00036216053 -0.0089425386 -9.2847815 0 734700 -9.2847815 -9.2847815 0.0044671967 0.0058318544 0.0063487421 0.0012209934 -9.2847815 0 734800 -9.2847815 -9.2847815 -0.0010713836 -0.00018642397 -0.00022040281 -0.002807324 -9.2847815 0 734900 -9.2847815 -9.2847815 -0.00013887119 -0.00028225541 -0.00027798504 0.0001436269 -9.2847815 0 735000 -9.2847815 -9.2847815 0.00013136136 -0.00011080673 -7.6801091e-05 0.00058169189 -9.2847815 0 735094 -9.2847815 -9.2847815 -8.8495769e-06 -8.9927843e-06 -4.1961069e-06 -1.335984e-05 -9.2847815 0 Loop time of 2.24294 on 1 procs for 840 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28383106554 -9.2847815438 -9.2847815438 Force two-norm initial, final = 0.105386 4.41749e-08 Force max component initial, final = 0.102547 3.53967e-08 Final line search alpha, max atom move = 1 3.53967e-08 Iterations, force evaluations = 840 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1134 | 2.1134 | 2.1134 | 0.0 | 94.22 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 0.86 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 1.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.04 Other | | 0.08272 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 735094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735094 -9.2913702 -9.2913702 -12.842014 -5.3027713 2.4197636 -35.643036 -9.2913702 0 735100 -9.2919124 -9.2919124 -5.6873965 -5.0742069 -6.8441531 -5.1438295 -9.2919124 0 735200 -9.2921736 -9.2921736 -0.6452095 -1.3202144 -0.96839476 0.35298072 -9.2921736 0 735300 -9.2921848 -9.2921848 -0.11810159 -0.3603452 0.30815598 -0.30211554 -9.2921848 0 735400 -9.2921852 -9.2921852 -0.026542964 0.015035123 0.044805771 -0.13946979 -9.2921852 0 735500 -9.2921853 -9.2921853 -0.013534773 -0.01503042 -0.00070485851 -0.02486904 -9.2921853 0 735600 -9.2921854 -9.2921854 0.042142637 0.053764118 0.069468732 0.0031950611 -9.2921854 0 735700 -9.2921854 -9.2921854 0.0018766061 0.0040277516 0.0011016989 0.00050036769 -9.2921854 0 735798 -9.2921854 -9.2921854 -3.5760159e-06 1.9174742e-06 3.1919068e-06 -1.5837429e-05 -9.2921854 0 Loop time of 1.83035 on 1 procs for 704 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 = -9.29137024775 -9.29218539453 -9.29218539453 Force two-norm initial, final = 0.0978843 1.04642e-07 Force max component initial, final = 0.0943701 4.19366e-08 Final line search alpha, max atom move = 0.5 2.09683e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 93.99 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 0.85 Comm | 0.025822 | 0.025822 | 0.025822 | 0.0 | 1.41 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Other | | 0.06766 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 735798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735798 -9.2977042 -9.2977042 -10.688558 -7.0427864 4.7108406 -29.733729 -9.2977042 0 735800 -9.2977308 -9.2977308 -3.1193891 -4.0870213 -4.6771038 -0.59404234 -9.2977308 0 735900 -9.298213 -9.298213 -0.99452747 -0.90187834 -0.71325086 -1.3684532 -9.298213 0 736000 -9.298244 -9.298244 0.072022926 0.079455141 0.34527141 -0.20865778 -9.298244 0 736100 -9.2982459 -9.2982459 -0.10250904 0.070744417 -0.053846007 -0.32442552 -9.2982459 0 736200 -9.2982461 -9.2982461 -0.010992257 -0.0074328557 -0.0096969492 -0.015846967 -9.2982461 0 736300 -9.2982462 -9.2982462 0.0048247612 0.0069310137 0.0042049907 0.0033382792 -9.2982462 0 736400 -9.2982462 -9.2982462 0.0004578394 0.00038362546 0.00057122149 0.00041867126 -9.2982462 0 736500 -9.2982462 -9.2982462 5.8286429e-06 3.6398258e-06 3.4541666e-08 1.3811561e-05 -9.2982462 0 736509 -9.2982462 -9.2982462 -2.7847248e-07 2.7460058e-07 1.9410875e-06 -3.0511055e-06 -9.2982462 0 Loop time of 2.04284 on 1 procs for 711 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29770417761 -9.2982461656 -9.2982461656 Force two-norm initial, final = 0.083596 1.82822e-08 Force max component initial, final = 0.07868 8.07464e-09 Final line search alpha, max atom move = 0.5 4.03732e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 94.01 Neigh | 0.011266 | 0.011266 | 0.011266 | 0.0 | 0.55 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 1.11 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.08738 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736509 -9.3018366 -9.3018366 -6.7186862 -8.6710377 6.7724358 -18.257457 -9.3018366 0 736600 -9.3020477 -9.3020477 0.03576922 0.014938311 0.030664717 0.061704631 -9.3020477 0 736700 -9.3020479 -9.3020479 0.0044864654 0.037238842 0.007792702 -0.031572148 -9.3020479 0 736800 -9.3020479 -9.3020479 -0.0083338368 0.0067905509 -0.013057165 -0.018734897 -9.3020479 0 736900 -9.302048 -9.302048 -0.0018993288 0.0025171574 -0.0063127368 -0.001902407 -9.302048 0 737000 -9.302048 -9.302048 -0.00085525347 -0.00024445784 -0.0015518698 -0.00076943272 -9.302048 0 737014 -9.302048 -9.302048 -0.00023198369 -0.0004225322 -3.6241445e-05 -0.00023717742 -9.302048 0 Loop time of 1.50043 on 1 procs for 505 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3018366073 -9.30204795145 -9.30204795145 Force two-norm initial, final = 0.0574524 1.28733e-06 Force max component initial, final = 0.0482917 1.11748e-06 Final line search alpha, max atom move = 1 1.11748e-06 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 94.02 Neigh | 0.0088403 | 0.0088403 | 0.0088403 | 0.0 | 0.59 Comm | 0.02859 | 0.02859 | 0.02859 | 0.0 | 1.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.04 Other | | 0.05153 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 737014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737014 -9.3031906 -9.3031906 -2.1607065 -9.4872529 8.6863075 -5.6811741 -9.3031906 0 737100 -9.3032138 -9.3032138 -0.23338521 -0.36609344 -0.23781279 -0.096249403 -9.3032138 0 737200 -9.303215 -9.303215 -0.092286267 -0.17248154 0.011842474 -0.11621974 -9.303215 0 737300 -9.3032154 -9.3032154 -0.034356361 -0.032124198 0.04649875 -0.11744364 -9.3032154 0 737400 -9.3032157 -9.3032157 -0.019547573 -0.019542647 -0.035994821 -0.0031052527 -9.3032157 0 737500 -9.3032157 -9.3032157 -0.003613259 0.0099830762 -0.00095417304 -0.01986868 -9.3032157 0 737600 -9.3032157 -9.3032157 0.0033801058 0.0043334675 0.0028522446 0.0029546053 -9.3032157 0 737700 -9.3032157 -9.3032157 -2.6187884e-05 -4.4468576e-05 -8.562868e-05 5.1533603e-05 -9.3032157 0 737725 -9.3032157 -9.3032157 -3.5334512e-08 -6.4376236e-07 -2.0845534e-06 2.6223122e-06 -9.3032157 0 Loop time of 2.25165 on 1 procs for 711 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30319055473 -9.30321572142 -9.30321572142 Force two-norm initial, final = 0.0373456 9.37475e-08 Force max component initial, final = 0.0250879 2.32982e-08 Final line search alpha, max atom move = 0.5 1.16491e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1297 | 2.1297 | 2.1297 | 0.0 | 94.58 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.17 Comm | 0.030617 | 0.030617 | 0.030617 | 0.0 | 1.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.04 Other | | 0.08657 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 737725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737725 -9.3020402 -9.3020402 2.1408083 -9.3427635 9.8864975 5.878691 -9.3020402 0 737800 -9.3020662 -9.3020662 -0.17139597 -0.52027576 0.049261043 -0.043173196 -9.3020662 0 737900 -9.3020665 -9.3020665 0.0067787109 0.00019028899 0.013546394 0.0065994496 -9.3020665 0 738000 -9.3020665 -9.3020665 0.013541397 0.021498636 0.014537585 0.0045879693 -9.3020665 0 738100 -9.3020665 -9.3020665 -0.0003292258 -0.0001647804 -0.00055761176 -0.00026528524 -9.3020665 0 738145 -9.3020665 -9.3020665 -9.3101398e-05 4.6438286e-05 -0.0001175159 -0.00020822658 -9.3020665 0 Loop time of 1.06884 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30204022544 -9.30206647654 -9.30206647654 Force two-norm initial, final = 0.0393474 6.53427e-07 Force max component initial, final = 0.0261417 5.50574e-07 Final line search alpha, max atom move = 1 5.50574e-07 Iterations, force evaluations = 420 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 94.49 Neigh | 0.0030074 | 0.0030074 | 0.0030074 | 0.0 | 0.28 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 1.21 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.04233 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738145 -9.299309 -9.299309 5.1490637 -7.8685147 9.399347 13.916359 -9.299309 0 738200 -9.2994181 -9.2994181 -0.049028583 -0.1060831 0.067342633 -0.10834528 -9.2994181 0 738300 -9.2994213 -9.2994213 -0.28107725 -0.176936 -0.24761372 -0.41868202 -9.2994213 0 738400 -9.2994214 -9.2994214 0.029404088 0.028029735 -0.01382541 0.074007939 -9.2994214 0 738500 -9.2994214 -9.2994214 0.00052324143 0.00027480301 0.00018505277 0.0011098685 -9.2994214 0 738600 -9.2994214 -9.2994214 0.00018382152 -1.9143155e-06 0.00015592065 0.00039745822 -9.2994214 0 738700 -9.2994214 -9.2994214 7.4894071e-05 0.0001547649 0.00012265532 -5.2738008e-05 -9.2994214 0 738800 -9.2994214 -9.2994214 4.3055221e-05 -1.3327337e-05 9.2513481e-05 4.997952e-05 -9.2994214 0 738851 -9.2994214 -9.2994214 6.6342822e-09 -4.3903621e-07 3.7383803e-07 8.510102e-08 -9.2994214 0 Loop time of 2.65073 on 1 procs for 706 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29930904503 -9.29942139897 -9.29942139897 Force two-norm initial, final = 0.0497687 6.1224e-08 Force max component initial, final = 0.0368 1.58411e-08 Final line search alpha, max atom move = 0.5 7.92056e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5245 | 2.5245 | 2.5245 | 0.0 | 95.24 Neigh | 0.0056624 | 0.0056624 | 0.0056624 | 0.0 | 0.21 Comm | 0.03555 | 0.03555 | 0.03555 | 0.0 | 1.34 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.08391 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 738851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738851 -9.2958996 -9.2958996 6.6186652 -7.2373647 9.3183736 17.774987 -9.2958996 0 738900 -9.296069 -9.296069 -0.0019625409 -0.30999535 0.0026680922 0.30143964 -9.296069 0 739000 -9.2960746 -9.2960746 -0.032772748 -0.022747306 -0.116861 0.041290058 -9.2960746 0 739100 -9.2960747 -9.2960747 0.025803308 0.0073036803 0.088439723 -0.018333479 -9.2960747 0 739200 -9.2960747 -9.2960747 -0.0066311932 -0.0078393798 -0.016867963 0.0048137629 -9.2960747 0 739300 -9.2960747 -9.2960747 -0.0020152113 -0.0023297617 -0.0013900571 -0.0023258151 -9.2960747 0 739400 -9.2960747 -9.2960747 0.001203137 0.0013636969 0.0024572741 -0.00021155996 -9.2960747 0 739500 -9.2960747 -9.2960747 -1.8899323e-05 -0.0004578733 -4.9676357e-05 0.00045085169 -9.2960747 0 739557 -9.2960747 -9.2960747 -9.6717562e-08 -1.4258308e-07 -4.9992505e-07 3.5235544e-07 -9.2960747 0 Loop time of 2.12652 on 1 procs for 706 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 = -9.29589957308 -9.29607466318 -9.29607466318 Force two-norm initial, final = 0.0574442 5.26755e-08 Force max component initial, final = 0.0470118 1.1316e-08 Final line search alpha, max atom move = 0.5 5.65801e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0304 | 2.0304 | 2.0304 | 0.0 | 95.48 Neigh | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.08 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 1.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.07177 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739557 -9.2924916 -9.2924916 6.7731491 -5.851754 8.0229789 18.148222 -9.2924916 0 739600 -9.2926635 -9.2926635 -0.045074317 -0.24705696 0.18900194 -0.07716793 -9.2926635 0 739700 -9.2926699 -9.2926699 -0.057883436 -0.074117115 -0.08062621 -0.018906984 -9.2926699 0 739800 -9.29267 -9.29267 0.0083637675 0.0082072898 0.0069384782 0.0099455345 -9.29267 0 739900 -9.29267 -9.29267 0.0048659232 0.0083159689 0.0025815854 0.0037002154 -9.29267 0 739919 -9.29267 -9.29267 4.8308317e-06 -4.3257194e-05 5.2756422e-05 4.9932671e-06 -9.29267 0 Loop time of 0.91409 on 1 procs for 362 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29249157182 -9.29266999746 -9.29266999746 Force two-norm initial, final = 0.0558033 3.54493e-07 Force max component initial, final = 0.0480097 1.39584e-07 Final line search alpha, max atom move = 0.5 6.97918e-08 Iterations, force evaluations = 362 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86297 | 0.86297 | 0.86297 | 0.0 | 94.41 Neigh | 0.0042253 | 0.0042253 | 0.0042253 | 0.0 | 0.46 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 1.20 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.0354 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739919 -9.2894917 -9.2894917 6.9746484 -4.4839195 6.4514962 18.956369 -9.2894917 0 740000 -9.2896491 -9.2896491 -0.013601633 0.118657 -0.033910942 -0.12555096 -9.2896491 0 740100 -9.28965 -9.28965 0.024383695 0.028796053 0.038130088 0.0062249424 -9.28965 0 740200 -9.2896501 -9.2896501 0.00042133309 -0.00057656215 0.0031320221 -0.0012914607 -9.2896501 0 740284 -9.2896501 -9.2896501 9.6595125e-07 1.467635e-06 -2.3038272e-07 1.6606015e-06 -9.2896501 0 Loop time of 1.00011 on 1 procs for 365 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28949173194 -9.28965007659 -9.28965007659 Force two-norm initial, final = 0.0551793 8.32154e-08 Force max component initial, final = 0.0501594 1.72765e-08 Final line search alpha, max atom move = 0.5 8.63824e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92178 | 0.92178 | 0.92178 | 0.0 | 92.17 Neigh | 0.0044916 | 0.0044916 | 0.0044916 | 0.0 | 0.45 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 3.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.04 Other | | 0.04201 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 740284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740284 -9.2871532 -9.2871532 4.4396524 -3.7092734 4.4374531 12.590777 -9.2871532 0 740300 -9.2872279 -9.2872279 -0.28374518 -0.4581988 0.71584974 -1.1088865 -9.2872279 0 740400 -9.2872361 -9.2872361 -0.039010424 -0.24292419 0.32819033 -0.20229742 -9.2872361 0 740500 -9.2872375 -9.2872375 0.037342343 -0.12171575 0.23062765 0.0031151284 -9.2872375 0 740600 -9.2872381 -9.2872381 0.10317871 0.26313929 0.0013093598 0.045087474 -9.2872381 0 740700 -9.2872388 -9.2872388 0.012642344 0.01927996 0.0072956278 0.011351444 -9.2872388 0 740800 -9.2872388 -9.2872388 0.00061130398 7.3973453e-05 0.0021831343 -0.00042319582 -9.2872388 0 740900 -9.2872388 -9.2872388 -0.0012086069 -0.0045530984 0.0014492333 -0.0005219555 -9.2872388 0 740990 -9.2872388 -9.2872388 -9.5994658e-10 -9.680889e-07 -1.2860612e-06 2.2512703e-06 -9.2872388 0 Loop time of 1.90426 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28715323403 -9.28723879268 -9.28723879268 Force two-norm initial, final = 0.037421 5.30983e-08 Force max component initial, final = 0.0333239 1.10753e-08 Final line search alpha, max atom move = 0.5 5.53767e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8065 | 1.8065 | 1.8065 | 0.0 | 94.87 Neigh | 0.0034797 | 0.0034797 | 0.0034797 | 0.0 | 0.18 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 1.15 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.07125 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740990 -9.2855408 -9.2855408 3.223876 -2.0369742 3.1024227 8.6061794 -9.2855408 0 741000 -9.2855725 -9.2855725 2.1534585 0.53179472 3.0890969 2.8394838 -9.2855725 0 741100 -9.2855809 -9.2855809 -0.002747602 -0.00071847942 -0.010857407 0.0033330801 -9.2855809 0 741200 -9.2855809 -9.2855809 0.0021113781 0.0077611386 3.6341689e-05 -0.0014633459 -9.2855809 0 741300 -9.2855809 -9.2855809 0.002240525 0.0018697298 0.0032917838 0.0015600615 -9.2855809 0 741396 -9.2855809 -9.2855809 9.3125316e-05 8.3318963e-05 0.00039872003 -0.00020266305 -9.2855809 0 Loop time of 1.21319 on 1 procs for 406 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28554083686 -9.28558091048 -9.28558091048 Force two-norm initial, final = 0.0253193 1.29141e-06 Force max component initial, final = 0.0227816 1.05557e-06 Final line search alpha, max atom move = 1 1.05557e-06 Iterations, force evaluations = 406 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 93.17 Neigh | 0.0032876 | 0.0032876 | 0.0032876 | 0.0 | 0.27 Comm | 0.011865 | 0.011865 | 0.011865 | 0.0 | 0.98 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.04 Other | | 0.06713 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 741396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741396 -9.2847091 -9.2847091 1.5943002 -0.92335051 1.5119066 4.1943446 -9.2847091 0 741400 -9.2847103 -9.2847103 -1.5041159 -3.0218365 -2.863627 1.3731157 -9.2847103 0 741500 -9.2847186 -9.2847186 -0.03455633 -0.031302525 -0.041660202 -0.030706265 -9.2847186 0 741600 -9.2847186 -9.2847186 -0.019809161 -0.013977765 -0.043238768 -0.0022109505 -9.2847186 0 741700 -9.2847186 -9.2847186 -0.00079407881 -0.0024803625 -0.00053205777 0.00063018385 -9.2847186 0 741800 -9.2847186 -9.2847186 -0.00057027588 -0.00058147137 -0.00054393089 -0.00058542539 -9.2847186 0 741900 -9.2847186 -9.2847186 9.3158538e-06 2.372529e-05 2.152957e-05 -1.7307299e-05 -9.2847186 0 742000 -9.2847186 -9.2847186 2.8865411e-06 1.0436788e-06 3.8241602e-06 3.7917843e-06 -9.2847186 0 742005 -9.2847186 -9.2847186 -2.0618427e-06 -2.8079286e-06 -1.0608796e-06 -2.3167199e-06 -9.2847186 0 Loop time of 1.6426 on 1 procs for 609 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28470907208 -9.28471858462 -9.28471858462 Force two-norm initial, final = 0.0122971 1.01962e-08 Force max component initial, final = 0.0111043 7.43439e-09 Final line search alpha, max atom move = 1 7.43439e-09 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5634 | 1.5634 | 1.5634 | 0.0 | 95.18 Neigh | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.11 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 1.09 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.04 Other | | 0.05843 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742005 -9.2847042 -9.2847042 -0.076778851 0.11840135 -0.06162957 -0.28710833 -9.2847042 0 742100 -9.2847042 -9.2847042 -0.0011468847 -0.0024605117 0.00078566982 -0.0017658123 -9.2847042 0 742200 -9.2847042 -9.2847042 0.00015628445 0.00029115575 0.00050816445 -0.00033046686 -9.2847042 0 742300 -9.2847042 -9.2847042 1.064855e-06 2.6545631e-06 -1.0542188e-06 1.5942206e-06 -9.2847042 0 742301 -9.2847042 -9.2847042 -3.6253947e-06 -2.9104216e-06 -7.4305375e-06 -5.3522496e-07 -9.2847042 0 Loop time of 1.25882 on 1 procs for 296 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28470415501 -9.28470421905 -9.28470421905 Force two-norm initial, final = 0.000865152 2.12915e-08 Force max component initial, final = 0.000760149 1.9673e-08 Final line search alpha, max atom move = 1 1.9673e-08 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080152 | 0.0080152 | 0.0080152 | 0.0 | 0.64 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.03 Other | | 0.06075 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742301 -9.285531 -9.285531 -1.708644 1.4448134 -1.9036801 -4.6670652 -9.285531 0 742400 -9.2855441 -9.2855441 -0.23649915 -0.40242114 -0.18950543 -0.11757089 -9.2855441 0 742500 -9.2855448 -9.2855448 -0.15379143 -0.1532561 -0.18213827 -0.12597993 -9.2855448 0 742600 -9.2855449 -9.2855449 -0.039695487 -0.088399551 -0.010454894 -0.020232015 -9.2855449 0 742700 -9.285545 -9.285545 -0.016638872 0.026844948 -0.00805704 -0.068704524 -9.285545 0 742800 -9.285545 -9.285545 0.00062326603 0.0026034859 0.0010533703 -0.0017870581 -9.285545 0 742892 -9.285545 -9.285545 1.1086011e-05 0.00013238724 -0.0001095858 1.0456585e-05 -9.285545 0 Loop time of 1.84726 on 1 procs for 591 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28553101197 -9.28554496075 -9.28554496075 Force two-norm initial, final = 0.0141591 4.59164e-07 Force max component initial, final = 0.0123565 3.50472e-07 Final line search alpha, max atom move = 1 3.50472e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 94.10 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.11 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 1.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.08776 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742892 -9.2871859 -9.2871859 -2.3181661 3.3584632 -2.4551235 -7.857838 -9.2871859 0 742900 -9.2872141 -9.2872141 -0.035622686 0.30422301 0.50829321 -0.91938427 -9.2872141 0 743000 -9.2872253 -9.2872253 -0.41801204 -0.47670181 -0.77594005 -0.0013942542 -9.2872253 0 743100 -9.2872258 -9.2872258 0.015406871 0.084118525 -0.027938203 -0.0099597083 -9.2872258 0 743200 -9.2872259 -9.2872259 0.00087639199 -0.0035899969 0.00078867701 0.0054304959 -9.2872259 0 743300 -9.2872259 -9.2872259 0.00022852953 -0.0016420401 0.00022188857 0.0021057401 -9.2872259 0 743400 -9.2872259 -9.2872259 0.00025069575 0.00027822222 0.00019007744 0.0002837876 -9.2872259 0 743500 -9.2872259 -9.2872259 -2.9411447e-07 6.8230753e-06 1.617622e-05 -2.3881639e-05 -9.2872259 0 743600 -9.2872259 -9.2872259 2.3041789e-07 3.2378873e-06 -8.6592135e-07 -1.6807123e-06 -9.2872259 0 743603 -9.2872259 -9.2872259 1.9281529e-09 -1.2803545e-07 4.5809186e-07 -3.2427195e-07 -9.2872259 0 Loop time of 2.1946 on 1 procs for 711 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2871858871 -9.2872258575 -9.2872258575 Force two-norm initial, final = 0.0240678 2.14673e-09 Force max component initial, final = 0.0208025 1.21264e-09 Final line search alpha, max atom move = 0.5 6.06321e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0976 | 2.0976 | 2.0976 | 0.0 | 95.58 Neigh | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 0.12 Comm | 0.019435 | 0.019435 | 0.019435 | 0.0 | 0.89 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.07409 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 743603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743603 -9.2895534 -9.2895534 -4.5749219 3.1933271 -4.5686959 -12.349397 -9.2895534 0 743700 -9.2896428 -9.2896428 0.11047944 -0.083230769 0.17256971 0.24209938 -9.2896428 0 743800 -9.2896439 -9.2896439 0.015354664 0.00053033859 -0.018638376 0.06417203 -9.2896439 0 743900 -9.2896441 -9.2896441 -0.027644382 -0.0096768028 -0.060470916 -0.012785428 -9.2896441 0 744000 -9.2896441 -9.2896441 0.0022371025 0.0030159651 0.0030747982 0.00062054412 -9.2896441 0 744100 -9.2896441 -9.2896441 0.001105403 0.00070135249 0.00094851954 0.001666337 -9.2896441 0 744200 -9.2896441 -9.2896441 0.0021697656 0.0012239636 0.001129831 0.0041555022 -9.2896441 0 744300 -9.2896441 -9.2896441 0.0011916951 0.00040843642 0.00024760447 0.0029190445 -9.2896441 0 744400 -9.2896441 -9.2896441 0.00028709046 0.00032482384 0.00033422053 0.00020222702 -9.2896441 0 744500 -9.2896441 -9.2896441 0.00071424511 0.00083626059 0.00082697902 0.00047949572 -9.2896441 0 744502 -9.2896441 -9.2896441 -0.00042300733 -0.00048141817 -0.00049748953 -0.0002901143 -9.2896441 0 Loop time of 1.98933 on 1 procs for 899 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 = -9.28955341529 -9.28964413405 -9.28964413405 Force two-norm initial, final = 0.0366067 1.9942e-06 Force max component initial, final = 0.0326902 1.31672e-06 Final line search alpha, max atom move = 1 1.31672e-06 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 94.03 Neigh | 0.0046153 | 0.0046153 | 0.0046153 | 0.0 | 0.23 Comm | 0.025151 | 0.025151 | 0.025151 | 0.0 | 1.26 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.08774 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744502 -9.2925278 -9.2925278 -4.9775327 5.0410529 -5.7119364 -14.261715 -9.2925278 0 744600 -9.2926607 -9.2926607 -0.026075495 0.23678837 -0.23429186 -0.080722985 -9.2926607 0 744700 -9.2926613 -9.2926613 0.0024854724 -0.019527037 0.029877408 -0.0028939539 -9.2926613 0 744800 -9.2926613 -9.2926613 0.0049174653 0.0074810839 -0.02875672 0.036028032 -9.2926613 0 744900 -9.2926613 -9.2926613 0.0012658862 -0.0041118584 0.0046187135 0.0032908036 -9.2926613 0 744922 -9.2926613 -9.2926613 0.00033253477 -0.0001808679 0.00070921683 0.00046925538 -9.2926613 0 Loop time of 1.28564 on 1 procs for 420 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29252777547 -9.29266131829 -9.29266131829 Force two-norm initial, final = 0.043702 2.66592e-06 Force max component initial, final = 0.0377456 1.87677e-06 Final line search alpha, max atom move = 1 1.87677e-06 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 94.54 Neigh | 0.0043912 | 0.0043912 | 0.0043912 | 0.0 | 0.34 Comm | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.94 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.05315 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 744922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744922 -9.2958787 -9.2958787 -6.7699503 4.4108512 -7.3399556 -17.380746 -9.2958787 0 745000 -9.2960538 -9.2960538 -0.84857854 0.47608134 -1.5448059 -1.4770111 -9.2960538 0 745100 -9.2960554 -9.2960554 0.029247933 0.042802787 -0.017670014 0.062611027 -9.2960554 0 745200 -9.2960555 -9.2960555 0.076906777 0.12164983 0.14886179 -0.039791294 -9.2960555 0 745300 -9.2960556 -9.2960556 -0.00025957374 -0.0062884761 0.0048809709 0.00062878406 -9.2960556 0 745400 -9.2960556 -9.2960556 4.5587934e-06 4.2900726e-05 -9.7861785e-05 6.8637439e-05 -9.2960556 0 Loop time of 1.62985 on 1 procs for 478 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 = -9.29587865989 -9.2960555872 -9.2960555872 Force two-norm initial, final = 0.0522378 5.03069e-07 Force max component initial, final = 0.0459906 2.58904e-07 Final line search alpha, max atom move = 0.5 1.29452e-07 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 93.26 Neigh | 0.009933 | 0.009933 | 0.009933 | 0.0 | 0.61 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.08426 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 745400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745400 -9.2991602 -9.2991602 -5.8686274 6.7172252 -8.4927952 -15.830312 -9.2991602 0 745500 -9.2993135 -9.2993135 0.15400527 -0.017045046 -0.38023429 0.85929513 -9.2993135 0 745600 -9.2993165 -9.2993165 0.070704666 0.29393873 0.074723162 -0.15654789 -9.2993165 0 745700 -9.2993169 -9.2993169 0.02556466 0.037289409 0.11418341 -0.074778841 -9.2993169 0 745800 -9.2993172 -9.2993172 0.050420216 0.022248143 0.053195131 0.075817374 -9.2993172 0 745900 -9.2993172 -9.2993172 0.00061700409 -0.031239603 0.015591419 0.017499197 -9.2993172 0 746000 -9.2993173 -9.2993173 -0.022104153 -0.037015344 -0.0058136634 -0.023483453 -9.2993173 0 746100 -9.2993173 -9.2993173 -0.0027382942 0.0018480954 0.0073317765 -0.017394754 -9.2993173 0 746200 -9.2993173 -9.2993173 -0.0018892287 -0.004155731 -0.013219465 0.01170751 -9.2993173 0 746300 -9.2993173 -9.2993173 -5.3991633e-05 -9.6011441e-05 -0.00024210764 0.00017614418 -9.2993173 0 746400 -9.2993173 -9.2993173 1.9329232e-06 4.3499831e-06 -2.8873464e-06 4.3361329e-06 -9.2993173 0 746412 -9.2993173 -9.2993173 8.412956e-06 8.2312845e-07 1.4498357e-05 9.9173828e-06 -9.2993173 0 Loop time of 2.63114 on 1 procs for 1012 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29916019836 -9.29931725602 -9.29931725602 Force two-norm initial, final = 0.051623 4.89065e-08 Force max component initial, final = 0.0418773 3.83507e-08 Final line search alpha, max atom move = 1 3.83507e-08 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5051 | 2.5051 | 2.5051 | 0.0 | 95.21 Neigh | 0.0056825 | 0.0056825 | 0.0056825 | 0.0 | 0.22 Comm | 0.028186 | 0.028186 | 0.028186 | 0.0 | 1.07 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.04 Other | | 0.09078 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746412 -9.3016619 -9.3016619 -4.3868457 7.3694487 -8.623748 -11.906238 -9.3016619 0 746500 -9.3017516 -9.3017516 -0.46859664 -1.0144979 -1.0681123 0.67682029 -9.3017516 0 746600 -9.3017532 -9.3017532 -0.006652522 -0.014692658 -0.0043814618 -0.00088344597 -9.3017532 0 746700 -9.3017532 -9.3017532 -0.0010248976 -0.0023194396 4.8703215e-05 -0.00080395627 -9.3017532 0 746792 -9.3017532 -9.3017532 9.8072302e-07 1.7160176e-05 7.3900134e-06 -2.160802e-05 -9.3017532 0 Loop time of 0.957129 on 1 procs for 380 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 = -9.3016619122 -9.30175320521 -9.30175320521 Force two-norm initial, final = 0.0440887 2.38463e-07 Force max component initial, final = 0.0314897 5.7152e-08 Final line search alpha, max atom move = 0.5 2.8576e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87368 | 0.87368 | 0.87368 | 0.0 | 91.28 Neigh | 0.00561 | 0.00561 | 0.00561 | 0.0 | 0.59 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 1.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.06625 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746792 -9.3025267 -9.3025267 -1.394778 9.1250944 -9.4167147 -3.8927139 -9.3025267 0 746800 -9.3025391 -9.3025391 -0.10145181 -0.1546087 -0.11490367 -0.034843061 -9.3025391 0 746900 -9.302542 -9.302542 0.0016655516 0.0010381273 0.0078127305 -0.0038542029 -9.302542 0 747000 -9.302542 -9.302542 0.008720437 0.011647389 0.011913331 0.0026005911 -9.302542 0 747100 -9.302542 -9.302542 0.0011291056 0.0015112062 0.00065230767 0.0012238028 -9.302542 0 747127 -9.302542 -9.302542 -5.0756604e-05 -8.5857967e-05 -6.9011005e-05 2.5991594e-06 -9.302542 0 Loop time of 1.14522 on 1 procs for 335 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30252667932 -9.30254200295 -9.30254200295 Force two-norm initial, final = 0.0362486 3.87095e-07 Force max component initial, final = 0.0249015 2.26972e-07 Final line search alpha, max atom move = 1 2.26972e-07 Iterations, force evaluations = 335 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 96.43 Neigh | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.13 Comm | 0.0092931 | 0.0092931 | 0.0092931 | 0.0 | 0.81 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.03 Other | | 0.02959 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747127 -9.3008801 -9.3008801 3.1174619 9.7935344 -8.7116262 8.2704775 -9.3008801 0 747200 -9.3009235 -9.3009235 0.03063874 -0.27308717 0.0024422648 0.36256112 -9.3009235 0 747300 -9.3009244 -9.3009244 -0.094845096 -0.20529775 0.067421914 -0.14665945 -9.3009244 0 747400 -9.3009247 -9.3009247 0.052507868 0.018583569 0.074830124 0.06410991 -9.3009247 0 747500 -9.3009247 -9.3009247 -0.035348873 -0.015332395 -0.054998232 -0.035715993 -9.3009247 0 747600 -9.3009248 -9.3009248 -0.00031396672 0.0015261427 -0.0051763477 0.0027083048 -9.3009248 0 747696 -9.3009248 -9.3009248 0.00084777536 0.0018409217 -0.00094578698 0.0016481913 -9.3009248 0 Loop time of 2.11419 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 = -9.30088008107 -9.30092476892 -9.30092476892 Force two-norm initial, final = 0.041292 7.04392e-06 Force max component initial, final = 0.0258967 4.86735e-06 Final line search alpha, max atom move = 1 4.86735e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9877 | 1.9877 | 1.9877 | 0.0 | 94.02 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Comm | 0.030644 | 0.030644 | 0.030644 | 0.0 | 1.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.016407 | 0.016407 | 0.016407 | 0.0 | 0.78 Other | | 0.07857 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747696 -9.2964188 -9.2964188 8.3651916 9.542126 -7.2072947 22.760743 -9.2964188 0 747700 -9.2964586 -9.2964586 -12.297029 -18.889897 -21.581697 3.580508 -9.2964586 0 747800 -9.2967023 -9.2967023 0.17947467 0.24121067 0.075981016 0.22123233 -9.2967023 0 747900 -9.2967027 -9.2967027 0.064386794 0.086586662 0.069197169 0.037376551 -9.2967027 0 748000 -9.2967028 -9.2967028 -0.0010049793 0.0014660502 -0.0036886571 -0.00079233107 -9.2967028 0 748100 -9.2967028 -9.2967028 0.00059730044 0.00053049147 0.00054862626 0.00071278359 -9.2967028 0 748165 -9.2967028 -9.2967028 0.0001203472 4.7824175e-05 -2.0020923e-05 0.00033323835 -9.2967028 0 Loop time of 1.39905 on 1 procs for 469 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2964187993 -9.29670275268 -9.29670275268 Force two-norm initial, final = 0.0693894 1.38343e-06 Force max component initial, final = 0.0601916 8.81186e-07 Final line search alpha, max atom move = 1 8.81186e-07 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 92.75 Neigh | 0.0075119 | 0.0075119 | 0.0075119 | 0.0 | 0.54 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 1.00 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.04 Other | | 0.07924 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 748165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748165 -9.2897014 -9.2897014 13.636816 9.231259 -5.2849966 36.964186 -9.2897014 0 748200 -9.2903347 -9.2903347 -0.0095336234 -0.0050300838 -0.17063761 0.14706682 -9.2903347 0 748300 -9.2903824 -9.2903824 -0.093036048 -0.029170105 -0.071258464 -0.17867957 -9.2903824 0 748400 -9.2903827 -9.2903827 -0.028815444 -0.0071297356 -0.20209479 0.1227782 -9.2903827 0 748500 -9.2903828 -9.2903828 0.026478733 0.032197753 0.030148767 0.017089678 -9.2903828 0 748600 -9.2903828 -9.2903828 0.0020148885 0.0062481323 0.0035382831 -0.0037417498 -9.2903828 0 748700 -9.2903828 -9.2903828 3.3615105e-05 -4.2679065e-05 0.0002331874 -8.9663016e-05 -9.2903828 0 748725 -9.2903828 -9.2903828 -0.00015479104 -0.00039721194 9.5907604e-05 -0.0001630688 -9.2903828 0 Loop time of 1.76474 on 1 procs for 560 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28970136889 -9.29038284631 -9.29038284631 Force two-norm initial, final = 0.104083 1.19415e-06 Force max component initial, final = 0.0977803 1.0512e-06 Final line search alpha, max atom move = 1 1.0512e-06 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 93.56 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 0.71 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 1.05 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.08182 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 748725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748725 -9.2819271 -9.2819271 16.838716 6.5637093 -2.195357 46.147797 -9.2819271 0 748800 -9.282904 -9.282904 0.29151978 0.69903889 -0.078233092 0.25375353 -9.282904 0 748900 -9.2829382 -9.2829382 0.064733616 0.036321088 0.065929906 0.091949855 -9.2829382 0 749000 -9.2829384 -9.2829384 0.10326819 0.20835425 0.17030639 -0.068856062 -9.2829384 0 749100 -9.2829385 -9.2829385 -0.028329429 -0.012343593 0.0081779672 -0.080822661 -9.2829385 0 749200 -9.2829385 -9.2829385 -0.0039192965 -0.0033089568 -0.0060535273 -0.0023954053 -9.2829385 0 749300 -9.2829385 -9.2829385 0.00088355804 0.0012462877 -0.0022288632 0.0036332496 -9.2829385 0 749400 -9.2829385 -9.2829385 0.004100162 0.0066686865 0.0029697532 0.0026620462 -9.2829385 0 749437 -9.2829385 -9.2829385 5.0209478e-05 -0.00049417273 0.00019949587 0.0004453053 -9.2829385 0 Loop time of 1.9192 on 1 procs for 712 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28192706659 -9.28293845959 -9.28293845959 Force two-norm initial, final = 0.126436 1.96095e-06 Force max component initial, final = 0.122129 1.30868e-06 Final line search alpha, max atom move = 1 1.30868e-06 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 93.91 Neigh | 0.019143 | 0.019143 | 0.019143 | 0.0 | 1.00 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 1.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.05 Other | | 0.07009 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 749437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749437 -9.274021 -9.274021 16.014168 2.2668522 -2.5038512 48.279502 -9.274021 0 749500 -9.2751034 -9.2751034 0.03386698 -0.14814828 0.10956851 0.14018071 -9.2751034 0 749600 -9.2751245 -9.2751245 -0.021940969 -0.046095381 -0.010625613 -0.0091019137 -9.2751245 0 749700 -9.2751247 -9.2751247 -0.014260675 -0.019366466 0.0090965327 -0.032512092 -9.2751247 0 749800 -9.2751247 -9.2751247 -0.00022595844 0.00059417795 -0.00024917494 -0.0010228783 -9.2751247 0 749900 -9.2751247 -9.2751247 5.3741793e-05 -0.00063416195 0.00024466228 0.00055072504 -9.2751247 0 749994 -9.2751247 -9.2751247 1.7870628e-06 7.3662033e-06 -2.3554151e-05 2.1549136e-05 -9.2751247 0 Loop time of 1.58014 on 1 procs for 557 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2740209718 -9.27512468081 -9.27512468081 Force two-norm initial, final = 0.131322 9.14804e-08 Force max component initial, final = 0.127844 6.24067e-08 Final line search alpha, max atom move = 1 6.24067e-08 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4581 | 1.4581 | 1.4581 | 0.0 | 92.28 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 2.11 Comm | 0.033153 | 0.033153 | 0.033153 | 0.0 | 2.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.05475 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 749994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749994 -9.2665018 -9.2665018 16.941208 1.3486874 -0.64656338 50.121499 -9.2665018 0 750000 -9.2672554 -9.2672554 -7.7536538 -10.984106 -12.214358 -0.062497488 -9.2672554 0 750100 -9.2675769 -9.2675769 -0.36259491 0.011943817 -0.38796874 -0.71175979 -9.2675769 0 750200 -9.2675945 -9.2675945 -0.55157674 -0.48762834 -0.76483922 -0.40226268 -9.2675945 0 750300 -9.2676049 -9.2676049 -0.28716841 -0.60629865 0.34632721 -0.6015338 -9.2676049 0 750400 -9.2676223 -9.2676223 -0.23628757 -0.43293502 -0.21369925 -0.062228431 -9.2676223 0 750500 -9.2676224 -9.2676224 -0.012083364 -0.0017683137 -0.01120534 -0.023276438 -9.2676224 0 750600 -9.2676224 -9.2676224 0.0018373234 0.00045288881 0.00023977505 0.0048193063 -9.2676224 0 750700 -9.2676224 -9.2676224 0.013658815 0.014156709 0.014664437 0.0121553 -9.2676224 0 750800 -9.2676224 -9.2676224 3.3710014e-05 -0.00070269272 -0.000774624 0.0015784468 -9.2676224 0 750834 -9.2676224 -9.2676224 -0.00015305727 -4.4309879e-05 -0.00023681178 -0.00017805015 -9.2676224 0 Loop time of 3.80569 on 1 procs for 840 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26650178504 -9.26762240336 -9.26762240336 Force two-norm initial, final = 0.13588 8.43672e-07 Force max component initial, final = 0.1328 6.27812e-07 Final line search alpha, max atom move = 1 6.27812e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5676 | 3.5676 | 3.5676 | 0.0 | 93.74 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 0.75 Comm | 0.070779 | 0.070779 | 0.070779 | 0.0 | 1.86 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.03 Other | | 0.1377 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 750834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750834 -9.2598365 -9.2598365 15.30938 0.22151258 -0.71375133 46.420378 -9.2598365 0 750900 -9.2607771 -9.2607771 0.0088608621 0.26405953 0.79398217 -1.0314591 -9.2607771 0 751000 -9.260802 -9.260802 -0.24209972 -0.32399215 -0.10121415 -0.30109287 -9.260802 0 751100 -9.2608026 -9.2608026 -0.066138476 -0.11430054 -0.086593217 0.0024783348 -9.2608026 0 751200 -9.260803 -9.260803 0.016198439 0.035665978 0.0046103226 0.0083190159 -9.260803 0 751300 -9.2608031 -9.2608031 -6.9514572e-05 -0.01385411 0.022616907 -0.0089713404 -9.2608031 0 751400 -9.2608031 -9.2608031 -0.0053122282 0.0075867473 0.0045959842 -0.028119416 -9.2608031 0 751500 -9.2608031 -9.2608031 -0.010826984 -0.0067414386 -0.010843887 -0.014895626 -9.2608031 0 751600 -9.2608031 -9.2608031 0.001902111 0.0056987232 0.0052390375 -0.0052314278 -9.2608031 0 751700 -9.2608031 -9.2608031 0.00033013429 0.00068856014 0.00074105423 -0.00043921149 -9.2608031 0 751722 -9.2608031 -9.2608031 -0.00024052459 -0.00011735946 -9.3335987e-05 -0.00051087834 -9.2608031 0 Loop time of 2.75257 on 1 procs for 888 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 = -9.25983647647 -9.26080311338 -9.26080311338 Force two-norm initial, final = 0.125865 1.53676e-06 Force max component initial, final = 0.123072 1.35441e-06 Final line search alpha, max atom move = 1 1.35441e-06 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6076 | 2.6076 | 2.6076 | 0.0 | 94.73 Neigh | 0.013981 | 0.013981 | 0.013981 | 0.0 | 0.51 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 0.88 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.1056 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 751722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751722 -9.2539965 -9.2539965 12.997063 -1.5877916 -0.57025698 41.149238 -9.2539965 0 751800 -9.254757 -9.254757 -1.2266931 -0.97876496 -2.6870684 -0.014246007 -9.254757 0 751900 -9.2547724 -9.2547724 -0.52424839 0.0040527444 -0.79105961 -0.78573831 -9.2547724 0 752000 -9.2547764 -9.2547764 0.24393009 -0.0043797947 0.56602856 0.1701415 -9.2547764 0 752100 -9.2547808 -9.2547808 -0.18595583 -0.27723275 -0.51890105 0.23826631 -9.2547808 0 752200 -9.2547812 -9.2547812 0.099583619 0.064794334 0.072704626 0.1612519 -9.2547812 0 752300 -9.2547812 -9.2547812 -0.011748096 -0.012475945 -0.011402734 -0.011365609 -9.2547812 0 752400 -9.2547813 -9.2547813 0.0041307187 0.017198457 0.0072373796 -0.012043681 -9.2547813 0 752500 -9.2547813 -9.2547813 0.0037357074 0.0074215869 0.0077078127 -0.0039222774 -9.2547813 0 752600 -9.2547813 -9.2547813 -0.00087713725 -0.0020132897 -0.0040541 0.003435978 -9.2547813 0 752700 -9.2547813 -9.2547813 3.7526239e-07 6.0341646e-05 6.144999e-06 -6.5360858e-05 -9.2547813 0 752749 -9.2547813 -9.2547813 3.87999e-05 -6.0947976e-05 -2.9439785e-05 0.00020678746 -9.2547813 0 Loop time of 2.82927 on 1 procs for 1027 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 = -9.25399645116 -9.25478127393 -9.25478127393 Force two-norm initial, final = 0.111715 7.19557e-07 Force max component initial, final = 0.109163 5.48563e-07 Final line search alpha, max atom move = 1 5.48563e-07 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6738 | 2.6738 | 2.6738 | 0.0 | 94.51 Neigh | 0.036446 | 0.036446 | 0.036446 | 0.0 | 1.29 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 1.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.04 Other | | 0.08895 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 752749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752749 -9.2543114 -9.2543114 0.31830529 -0.39428034 -0.67997495 2.0291712 -9.2543114 0 752800 -9.2543144 -9.2543144 -0.083433633 -0.13978135 -0.03594422 -0.074575333 -9.2543144 0 752900 -9.2543145 -9.2543145 -0.031663279 -0.031186737 -0.015528223 -0.048274879 -9.2543145 0 753000 -9.2543146 -9.2543146 -0.030833708 -0.025799635 -0.022198601 -0.044502888 -9.2543146 0 753100 -9.2543146 -9.2543146 -0.0042082229 -0.0043863094 -0.004445592 -0.0037927673 -9.2543146 0 753200 -9.2543146 -9.2543146 0.00075696823 0.0017589864 0.002257589 -0.0017456708 -9.2543146 0 753300 -9.2543146 -9.2543146 0.00037713957 0.00039319552 0.00040420229 0.00033402089 -9.2543146 0 753328 -9.2543146 -9.2543146 0.00019555019 1.5336979e-05 -0.00013959401 0.00071090761 -9.2543146 0 Loop time of 1.61475 on 1 procs for 579 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25431144256 -9.25431455532 -9.25431455532 Force two-norm initial, final = 0.00596483 2.45102e-06 Force max component initial, final = 0.00538609 1.88696e-06 Final line search alpha, max atom move = 1 1.88696e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5267 | 1.5267 | 1.5267 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 1.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.04 Other | | 0.06039 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753328 -9.24852 -9.24852 11.815809 -1.4966037 -0.1216898 37.065719 -9.24852 0 753400 -9.249129 -9.249129 0.41351466 0.29066375 1.2758321 -0.32595186 -9.249129 0 753500 -9.2491332 -9.2491332 0.0030637951 0.091264502 0.12156597 -0.20363908 -9.2491332 0 753600 -9.2491344 -9.2491344 0.074860961 -0.09493606 -0.17979115 0.4993101 -9.2491344 0 753700 -9.2491348 -9.2491348 0.0051320842 -0.0060497634 0.010678378 0.010767638 -9.2491348 0 753800 -9.2491349 -9.2491349 -0.00098029593 0.0058869821 0.00015423994 -0.0089821098 -9.2491349 0 753900 -9.2491349 -9.2491349 0.0050579392 0.0046203696 0.0087588225 0.0017946255 -9.2491349 0 754000 -9.2491349 -9.2491349 0.00039357731 0.00089083864 -0.00068433111 0.00097422441 -9.2491349 0 754060 -9.2491349 -9.2491349 -0.00010137856 -1.6058377e-05 -0.0004738179 0.0001857406 -9.2491349 0 Loop time of 3.23138 on 1 procs for 732 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24851997007 -9.24913485227 -9.24913485227 Force two-norm initial, final = 0.100553 1.38068e-06 Force max component initial, final = 0.0983867 1.25826e-06 Final line search alpha, max atom move = 1 1.25826e-06 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.038 | 3.038 | 3.038 | 0.0 | 94.01 Neigh | 0.008642 | 0.008642 | 0.008642 | 0.0 | 0.27 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 1.15 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.1466 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 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 : 754060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754060 -9.2443206 -9.2443206 9.9575605 -1.7320551 -0.014596743 31.619333 -9.2443206 0 754100 -9.2447426 -9.2447426 1.2301357 -0.20387199 2.7110707 1.1832082 -9.2447426 0 754200 -9.2447712 -9.2447712 0.053142398 0.051451477 0.067086746 0.04088897 -9.2447712 0 754300 -9.2447716 -9.2447716 0.044347268 0.0462664 0.067907595 0.018867808 -9.2447716 0 754400 -9.2447717 -9.2447717 0.0063030174 -0.0029473363 0.011560844 0.010295544 -9.2447717 0 754500 -9.2447717 -9.2447717 0.0080615992 0.01441137 0.027492978 -0.017719551 -9.2447717 0 754600 -9.2447717 -9.2447717 0.0012569858 0.00073645041 0.002143784 0.00089072308 -9.2447717 0 754700 -9.2447717 -9.2447717 0.00015545065 8.6331118e-05 6.0742816e-05 0.00031927802 -9.2447717 0 754776 -9.2447717 -9.2447717 6.5186585e-07 4.0273028e-07 6.9775809e-07 8.5510917e-07 -9.2447717 0 Loop time of 2.44987 on 1 procs for 716 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 = -9.24432063951 -9.24477173488 -9.24477173488 Force two-norm initial, final = 0.0858326 2.90023e-08 Force max component initial, final = 0.0839723 4.41077e-09 Final line search alpha, max atom move = 0.5 2.20538e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3068 | 2.3068 | 2.3068 | 0.0 | 94.16 Neigh | 0.0069215 | 0.0069215 | 0.0069215 | 0.0 | 0.28 Comm | 0.050641 | 0.050641 | 0.050641 | 0.0 | 2.07 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.03 Other | | 0.08451 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 754776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754776 -9.2408751 -9.2408751 8.1680603 -1.7287403 0.034576068 26.198345 -9.2408751 0 754800 -9.2411535 -9.2411535 0.31860476 -0.57042736 0.60202675 0.92421488 -9.2411535 0 754900 -9.2411859 -9.2411859 0.10000103 0.042194602 0.19681248 0.060995997 -9.2411859 0 755000 -9.2411864 -9.2411864 0.096538406 0.0068215876 0.19342693 0.089366705 -9.2411864 0 755100 -9.2411871 -9.2411871 0.11738803 0.16379555 0.15393814 0.034430391 -9.2411871 0 755200 -9.2411882 -9.2411882 -0.0044602877 0.025802465 -0.0044988997 -0.034684428 -9.2411882 0 755300 -9.2411882 -9.2411882 0.00039361264 0.00074114593 -0.00018582075 0.00062551273 -9.2411882 0 755400 -9.2411882 -9.2411882 1.258207e-05 2.6427092e-05 -0.00010516998 0.0001164891 -9.2411882 0 755412 -9.2411882 -9.2411882 -3.2344582e-06 5.3098669e-06 -1.6517149e-05 1.5039078e-06 -9.2411882 0 Loop time of 1.74142 on 1 procs for 636 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24087505174 -9.24118822427 -9.24118822427 Force two-norm initial, final = 0.0711637 7.98821e-08 Force max component initial, final = 0.0696065 4.38993e-08 Final line search alpha, max atom move = 1 4.38993e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6459 | 1.6459 | 1.6459 | 0.0 | 94.52 Neigh | 0.0057862 | 0.0057862 | 0.0057862 | 0.0 | 0.33 Comm | 0.032017 | 0.032017 | 0.032017 | 0.0 | 1.84 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.05686 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 755412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755412 -9.2381375 -9.2381375 6.4723519 -1.5590106 0.049064556 20.927002 -9.2381375 0 755500 -9.2383361 -9.2383361 -0.36529941 0.05448311 -0.72282441 -0.42755692 -9.2383361 0 755600 -9.2383381 -9.2383381 -0.088722188 -0.20786034 0.0041570625 -0.062463282 -9.2383381 0 755700 -9.2383387 -9.2383387 -0.074687603 -0.15634376 -0.16709869 0.099379644 -9.2383387 0 755800 -9.2383398 -9.2383398 -0.076584796 0.0088418731 -0.051494318 -0.18710194 -9.2383398 0 755900 -9.23834 -9.23834 -0.011835692 -0.022543577 -0.022236684 0.0092731869 -9.23834 0 756000 -9.23834 -9.23834 0.012348631 0.0035990385 0.0097619197 0.023684934 -9.23834 0 756100 -9.23834 -9.23834 0.00088793966 0.0025256392 0.0027009399 -0.0025627602 -9.23834 0 756200 -9.23834 -9.23834 -0.00070969041 -0.0028805042 -0.0028408547 0.0035922877 -9.23834 0 756233 -9.23834 -9.23834 -0.00037734653 -0.0001374014 -0.00022727577 -0.00076736243 -9.23834 0 Loop time of 2.20171 on 1 procs for 821 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23813746167 -9.2383399634 -9.2383399634 Force two-norm initial, final = 0.0568787 2.23175e-06 Force max component initial, final = 0.0556219 2.03958e-06 Final line search alpha, max atom move = 1 2.03958e-06 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0873 | 2.0873 | 2.0873 | 0.0 | 94.80 Neigh | 0.0074894 | 0.0074894 | 0.0074894 | 0.0 | 0.34 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.99 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.084 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 756233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756233 -9.2360668 -9.2360668 4.8730232 -1.2782417 0.043942478 15.853369 -9.2360668 0 756300 -9.2361836 -9.2361836 0.13313934 -0.31467317 0.28199524 0.43209595 -9.2361836 0 756400 -9.2361847 -9.2361847 -0.013933786 0.0089235277 -0.0053392313 -0.045385655 -9.2361847 0 756500 -9.2361847 -9.2361847 -0.0042642539 0.0068010149 -0.012212195 -0.0073815818 -9.2361847 0 756600 -9.2361847 -9.2361847 -5.2405593e-06 4.7870342e-05 -1.066664e-05 -5.292538e-05 -9.2361847 0 756700 -9.2361847 -9.2361847 -0.001331389 -0.0016459376 0.00039800059 -0.0027462301 -9.2361847 0 756800 -9.2361847 -9.2361847 0.00013411322 0.00020436325 -0.00016310987 0.00036108629 -9.2361847 0 756888 -9.2361847 -9.2361847 -0.00072458764 -0.00120619 -0.00016520244 -0.00080237052 -9.2361847 0 Loop time of 2.09374 on 1 procs for 655 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 = -9.23606677537 -9.23618474256 -9.23618474256 Force two-norm initial, final = 0.0431096 3.88454e-06 Force max component initial, final = 0.0421496 3.20774e-06 Final line search alpha, max atom move = 1 3.20774e-06 Iterations, force evaluations = 655 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9779 | 1.9779 | 1.9779 | 0.0 | 94.47 Neigh | 0.0042169 | 0.0042169 | 0.0042169 | 0.0 | 0.20 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.09253 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 756888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756888 -9.2346298 -9.2346298 3.3618063 -0.92875655 0.028434307 10.985741 -9.2346298 0 756900 -9.2346754 -9.2346754 0.053730395 0.0068078658 0.085055353 0.069327968 -9.2346754 0 757000 -9.2346873 -9.2346873 0.025257471 0.044284713 0.064114931 -0.03262723 -9.2346873 0 757100 -9.2346874 -9.2346874 0.020616521 0.017173775 0.019079568 0.025596218 -9.2346874 0 757200 -9.2346874 -9.2346874 -6.1785629e-06 -3.3224261e-05 -5.1114287e-05 6.5802859e-05 -9.2346874 0 757300 -9.2346874 -9.2346874 0.00025653823 0.00039443546 0.00014760257 0.00022757664 -9.2346874 0 757400 -9.2346874 -9.2346874 1.5406903e-06 5.1458564e-06 -1.8206953e-06 1.2969098e-06 -9.2346874 0 Loop time of 2.21998 on 1 procs for 512 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23462980007 -9.23468736283 -9.23468736283 Force two-norm initial, final = 0.0298833 1.52289e-08 Force max component initial, final = 0.0292149 1.36871e-08 Final line search alpha, max atom move = 1 1.36871e-08 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0903 | 2.0903 | 2.0903 | 0.0 | 94.16 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.18 Comm | 0.01403 | 0.01403 | 0.01403 | 0.0 | 0.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.03 Other | | 0.111 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 757400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757400 -9.2338027 -9.2338027 1.9258808 -0.5388772 0.0075087376 6.3090108 -9.2338027 0 757500 -9.2338214 -9.2338214 -0.024340614 -0.034712489 -0.055564669 0.017255316 -9.2338214 0 757600 -9.2338218 -9.2338218 -0.11372005 -0.1420953 0.010505563 -0.20957041 -9.2338218 0 757700 -9.2338219 -9.2338219 -0.026883175 0.032642283 -0.014078162 -0.099213647 -9.2338219 0 757800 -9.233822 -9.233822 0.0036648726 0.0052052966 0.0022969112 0.0034924099 -9.233822 0 757900 -9.233822 -9.233822 1.4229374e-05 7.6720174e-05 4.3580065e-05 -7.7612117e-05 -9.233822 0 758000 -9.233822 -9.233822 -0.00011108069 -0.00020166698 -0.00022008056 8.8505481e-05 -9.233822 0 758100 -9.233822 -9.233822 0.00012214528 0.00012776427 0.00013585497 0.0001028166 -9.233822 0 758106 -9.233822 -9.233822 1.9346497e-06 1.4319235e-06 2.6530811e-06 1.7189446e-06 -9.233822 0 Loop time of 2.19643 on 1 procs for 706 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23380268077 -9.23382198488 -9.23382198488 Force two-norm initial, final = 0.0171632 1.22371e-07 Force max component initial, final = 0.0167807 2.71044e-08 Final line search alpha, max atom move = 0.5 1.35522e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0843 | 2.0843 | 2.0843 | 0.0 | 94.90 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.10 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 0.86 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.04 Other | | 0.09002 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 758106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758106 -9.2335716 -9.2335716 0.54759877 -0.13674125 -0.016045127 1.7955827 -9.2335716 0 758200 -9.2335732 -9.2335732 0.010421057 0.016916944 0.017213539 -0.002867313 -9.2335732 0 758300 -9.2335732 -9.2335732 0.00084183136 0.0011087966 0.001073472 0.00034322552 -9.2335732 0 758400 -9.2335732 -9.2335732 0.00011311303 0.00015471505 0.00015611587 2.8508183e-05 -9.2335732 0 758466 -9.2335732 -9.2335732 5.2497375e-08 -2.1301434e-06 -2.7464546e-07 2.562281e-06 -9.2335732 0 Loop time of 0.757995 on 1 procs for 360 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 = -9.23357159085 -9.23357318259 -9.23357318259 Force two-norm initial, final = 0.00488152 2.12684e-08 Force max component initial, final = 0.00477635 6.81582e-09 Final line search alpha, max atom move = 0.5 3.40791e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71797 | 0.71797 | 0.71797 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095453 | 0.0095453 | 0.0095453 | 0.0 | 1.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.06 Other | | 0.02999 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758466 -9.233933 -9.233933 -0.78848015 0.25856275 -0.040114727 -2.5838885 -9.233933 0 758500 -9.2339362 -9.2339362 -0.0035272522 0.020296129 0.020562453 -0.051440338 -9.2339362 0 758600 -9.2339363 -9.2339363 0.008669542 0.050828409 -0.0080614113 -0.016758372 -9.2339363 0 758700 -9.2339363 -9.2339363 0.0087373366 0.024411077 0.016051491 -0.014250558 -9.2339363 0 758800 -9.2339364 -9.2339364 0.0031340482 0.00024538744 0.0075823614 0.0015743956 -9.2339364 0 758900 -9.2339364 -9.2339364 -0.00012731408 -5.3847625e-05 -0.00012128474 -0.00020680986 -9.2339364 0 759000 -9.2339364 -9.2339364 -8.2771481e-05 -0.00014102455 -6.6592499e-05 -4.0697393e-05 -9.2339364 0 759097 -9.2339364 -9.2339364 1.085064e-07 2.5313719e-07 -7.1926532e-07 7.9164732e-07 -9.2339364 0 Loop time of 1.57225 on 1 procs for 631 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23393300053 -9.2339363578 -9.2339363578 Force two-norm initial, final = 0.00703933 2.94151e-09 Force max component initial, final = 0.00687349 2.10588e-09 Final line search alpha, max atom move = 1 2.10588e-09 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 95.39 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.05 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 1.10 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.04 Other | | 0.05375 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759097 -9.2348937 -9.2348937 -2.0979101 0.62897805 -0.063096926 -6.8596114 -9.2348937 0 759100 -9.2348957 -9.2348957 1.2195201 -1.1688776 0.047359806 4.7800779 -9.2348957 0 759200 -9.2349178 -9.2349178 -0.013765764 -0.090738162 0.024799159 0.024641711 -9.2349178 0 759300 -9.2349178 -9.2349178 -0.0077524623 -0.048534298 0.0031508583 0.022126053 -9.2349178 0 759400 -9.2349178 -9.2349178 -0.0032233262 -0.0065925606 0.0036635337 -0.0067409516 -9.2349178 0 759500 -9.2349178 -9.2349178 -0.00017621876 -0.0001390661 -2.1750399e-05 -0.00036783979 -9.2349178 0 759600 -9.2349178 -9.2349178 0.00053928877 0.0012215118 5.6580357e-05 0.0003397741 -9.2349178 0 759700 -9.2349178 -9.2349178 -1.8488789e-05 -1.5924728e-05 -2.8682215e-05 -1.0859423e-05 -9.2349178 0 759800 -9.2349178 -9.2349178 -1.0338371e-08 -3.8759023e-08 -1.0580594e-08 1.8324506e-08 -9.2349178 0 759807 -9.2349178 -9.2349178 5.1753168e-09 2.7826152e-08 1.0657306e-07 -1.1887326e-07 -9.2349178 0 Loop time of 1.59707 on 1 procs for 710 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23489371685 -9.23491783072 -9.23491783072 Force two-norm initial, final = 0.018672 4.43818e-10 Force max component initial, final = 0.0182467 3.16205e-10 Final line search alpha, max atom move = 1 3.16205e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 94.81 Neigh | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.16 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 1.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.05961 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 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 : 759807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759807 -9.2364708 -9.2364708 -3.3950397 0.9568657 -0.083153856 -11.058831 -9.2364708 0 759900 -9.2365346 -9.2365346 0.029444983 0.04810187 -0.01156681 0.051799888 -9.2365346 0 760000 -9.2365347 -9.2365347 0.017183346 0.026775185 -0.001618004 0.026392855 -9.2365347 0 760100 -9.2365347 -9.2365347 0.00027231488 0.00042808959 0.0001462831 0.00024257195 -9.2365347 0 760172 -9.2365347 -9.2365347 8.8320975e-06 1.6071968e-05 1.090951e-06 9.333374e-06 -9.2365347 0 Loop time of 0.914791 on 1 procs for 365 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 = -9.2364707669 -9.23653468753 -9.23653468753 Force two-norm initial, final = 0.0300884 6.0665e-08 Force max component initial, final = 0.0294135 4.27387e-08 Final line search alpha, max atom move = 0.5 2.13694e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86963 | 0.86963 | 0.86963 | 0.0 | 95.06 Neigh | 0.0033488 | 0.0033488 | 0.0033488 | 0.0 | 0.37 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 1.10 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.03129 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 760172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760172 -9.238691 -9.238691 -4.6922856 1.2233209 -0.097548634 -15.202629 -9.238691 0 760200 -9.2388024 -9.2388024 -0.16177291 -1.0028497 0.57782728 -0.060296305 -9.2388024 0 760300 -9.2388114 -9.2388114 -0.35601244 -0.38672514 -0.57336054 -0.10795163 -9.2388114 0 760400 -9.238813 -9.238813 0.0039501491 0.12861766 0.072579576 -0.18934679 -9.238813 0 760500 -9.2388136 -9.2388136 0.15528956 0.32232504 0.14960342 -0.0060597843 -9.2388136 0 760600 -9.2388143 -9.2388143 0.0038264704 0.0076340109 0.005993033 -0.0021476328 -9.2388143 0 760700 -9.2388143 -9.2388143 0.00068961734 -0.00059487523 0.00097633805 0.0016873892 -9.2388143 0 760762 -9.2388143 -9.2388143 -2.9554364e-05 -5.0987998e-05 -4.4336632e-05 6.6615393e-06 -9.2388143 0 Loop time of 1.52073 on 1 procs for 590 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 = -9.23869097528 -9.23881426377 -9.23881426377 Force two-norm initial, final = 0.0413417 2.25122e-07 Force max component initial, final = 0.0404275 1.35553e-07 Final line search alpha, max atom move = 0.5 6.77765e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4314 | 1.4314 | 1.4314 | 0.0 | 94.12 Neigh | 0.005708 | 0.005708 | 0.005708 | 0.0 | 0.38 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 2.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.04 Other | | 0.04584 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 760762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760762 -9.2415899 -9.2415899 -5.9990363 1.4062236 -0.10184489 -19.301488 -9.2415899 0 760800 -9.241782 -9.241782 0.41341873 1.3593669 2.5870377 -2.7061484 -9.241782 0 760900 -9.2417928 -9.2417928 0.00014382687 0.027911841 -0.0064049171 -0.021075443 -9.2417928 0 761000 -9.2417929 -9.2417929 -0.052268503 -0.016899907 -0.062922897 -0.076982706 -9.2417929 0 761100 -9.2417929 -9.2417929 0.0074490184 0.0065837431 0.010662925 0.0051003874 -9.2417929 0 761200 -9.2417929 -9.2417929 0.0022477464 0.002393158 0.0024552101 0.0018948711 -9.2417929 0 761237 -9.2417929 -9.2417929 0.00014415304 4.2538401e-05 -3.5591818e-05 0.00042551254 -9.2417929 0 Loop time of 0.974462 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24158991511 -9.24179289596 -9.24179289596 Force two-norm initial, final = 0.0524574 1.16686e-06 Force max component initial, final = 0.0513146 1.13125e-06 Final line search alpha, max atom move = 1 1.13125e-06 Iterations, force evaluations = 475 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92112 | 0.92112 | 0.92112 | 0.0 | 94.53 Neigh | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.16 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 1.27 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.05 Other | | 0.03889 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761237 -9.2452136 -9.2452136 -6.6995397 2.3095477 -0.0035401919 -22.404626 -9.2452136 0 761300 -9.2455054 -9.2455054 0.98094729 1.3536137 2.7299982 -1.1407701 -9.2455054 0 761400 -9.2455131 -9.2455131 0.018644922 -0.073638513 0.12538724 0.0041860413 -9.2455131 0 761500 -9.2455132 -9.2455132 -0.017465927 0.0025862279 -0.042520507 -0.012463501 -9.2455132 0 761600 -9.2455132 -9.2455132 -0.0002405452 -0.001663466 -0.014251473 0.015193304 -9.2455132 0 761700 -9.2455132 -9.2455132 -0.00085194325 -0.0032507019 -0.0025604893 0.0032553614 -9.2455132 0 761800 -9.2455132 -9.2455132 -1.583474e-05 -5.2374445e-05 -2.485039e-05 2.9720613e-05 -9.2455132 0 761835 -9.2455132 -9.2455132 2.7250503e-05 6.2715714e-05 2.6263651e-05 -7.2278554e-06 -9.2455132 0 Loop time of 2.3965 on 1 procs for 598 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2452135519 -9.24551319938 -9.24551319938 Force two-norm initial, final = 0.0611172 1.82285e-07 Force max component initial, final = 0.0595455 1.6661e-07 Final line search alpha, max atom move = 1 1.6661e-07 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 92.52 Neigh | 0.022853 | 0.022853 | 0.022853 | 0.0 | 0.95 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 0.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.03 Other | | 0.1387 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 761835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761835 -9.2496456 -9.2496456 -7.4414962 3.0789318 0.1007049 -25.504125 -9.2496456 0 761900 -9.2500353 -9.2500353 -0.11599871 -0.19277019 0.13252736 -0.2877533 -9.2500353 0 762000 -9.2500419 -9.2500419 -0.043090071 -0.0081166211 -0.13544798 0.014294387 -9.2500419 0 762100 -9.250042 -9.250042 0.0070114496 -0.0074984617 -0.0020102348 0.030543045 -9.250042 0 762200 -9.2500421 -9.2500421 -0.00022866432 -0.0019044984 0.0013302013 -0.00011169594 -9.2500421 0 762300 -9.2500421 -9.2500421 0.013170232 0.018591353 0.020862711 5.663329e-05 -9.2500421 0 762400 -9.2500421 -9.2500421 -1.7244874e-06 2.9121585e-05 -4.2126519e-05 7.8314711e-06 -9.2500421 0 762500 -9.2500421 -9.2500421 -1.7284899e-05 -2.7745058e-05 -1.7107791e-05 -7.0018484e-06 -9.2500421 0 762546 -9.2500421 -9.2500421 9.7659086e-08 1.1824352e-07 5.4908221e-08 1.1982552e-07 -9.2500421 0 Loop time of 2.5077 on 1 procs for 711 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 = -9.24964563111 -9.25004211653 -9.25004211653 Force two-norm initial, final = 0.0697629 8.49183e-09 Force max component initial, final = 0.0677568 1.86817e-09 Final line search alpha, max atom move = 0.5 9.34087e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3751 | 2.3751 | 2.3751 | 0.0 | 94.71 Neigh | 0.0072529 | 0.0072529 | 0.0072529 | 0.0 | 0.29 Comm | 0.051339 | 0.051339 | 0.051339 | 0.0 | 2.05 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.03 Other | | 0.07306 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 762546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762546 -9.2548786 -9.2548786 -9.3832316 1.9532545 0.1035171 -30.206466 -9.2548786 0 762600 -9.2554145 -9.2554145 0.019861346 0.45103677 -0.60984789 0.21839516 -9.2554145 0 762700 -9.2554259 -9.2554259 0.034141148 0.0089676426 0.052741548 0.040714253 -9.2554259 0 762800 -9.2554261 -9.2554261 0.0062280461 0.012561596 0.0038823928 0.0022401497 -9.2554261 0 762900 -9.2554261 -9.2554261 2.5207626e-05 0.00025818312 -4.8637005e-05 -0.00013392324 -9.2554261 0 763000 -9.2554261 -9.2554261 -0.0097693359 -0.0083292529 -0.016542161 -0.0044365935 -9.2554261 0 763100 -9.2554261 -9.2554261 0.0010211709 -0.00062469671 -0.0008764618 0.0045646713 -9.2554261 0 763200 -9.2554261 -9.2554261 0.00085855545 0.00064490468 0.0011192466 0.00081151507 -9.2554261 0 763275 -9.2554261 -9.2554261 8.0832232e-07 7.3166953e-06 -1.1739771e-05 6.8480425e-06 -9.2554261 0 Loop time of 1.48175 on 1 procs for 729 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 = -9.25487855102 -9.25542608112 -9.25542608112 Force two-norm initial, final = 0.0821134 1.21828e-07 Force max component initial, final = 0.0802148 3.11621e-08 Final line search alpha, max atom move = 1 3.11621e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 93.86 Neigh | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.75 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 1.35 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.05902 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 763275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763275 -9.2609258 -9.2609258 -11.861845 -0.32047742 0.1429552 -35.408012 -9.2609258 0 763300 -9.2615821 -9.2615821 1.8229106 3.5830454 0.7194552 1.1662311 -9.2615821 0 763400 -9.2616608 -9.2616608 -0.21788186 -0.34771916 1.5186989 -1.8246253 -9.2616608 0 763500 -9.261663 -9.261663 -0.05344983 -0.0035236272 -0.090502478 -0.066323386 -9.261663 0 763600 -9.2616631 -9.2616631 0.0008091368 0.017348145 -0.0032728512 -0.011647884 -9.2616631 0 763700 -9.2616631 -9.2616631 -0.0041297849 -0.0068168363 -0.011135183 0.0055626642 -9.2616631 0 763800 -9.2616631 -9.2616631 -2.963574e-06 0.000398818 -6.8002733e-05 -0.00033970599 -9.2616631 0 763900 -9.2616631 -9.2616631 0.00018101445 -9.8745483e-05 0.00032781834 0.00031397049 -9.2616631 0 763931 -9.2616631 -9.2616631 -1.8417205e-05 -2.8092108e-05 3.7823409e-06 -3.0941847e-05 -9.2616631 0 Loop time of 1.52273 on 1 procs for 656 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26092581545 -9.26166308339 -9.26166308339 Force two-norm initial, final = 0.0959072 1.26215e-07 Force max component initial, final = 0.0939812 8.21272e-08 Final line search alpha, max atom move = 1 8.21272e-08 Iterations, force evaluations = 656 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 93.09 Neigh | 0.016894 | 0.016894 | 0.016894 | 0.0 | 1.11 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 1.21 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.06918 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763931 -9.2679503 -9.2679503 -12.821984 -1.263266 0.58347718 -37.786162 -9.2679503 0 764000 -9.2688023 -9.2688023 2.1759648 1.6690482 6.2716113 -1.4127652 -9.2688023 0 764100 -9.2688139 -9.2688139 0.41410115 0.6743825 0.41698791 0.15093304 -9.2688139 0 764200 -9.2688158 -9.2688158 -0.13018546 -0.45777962 -0.059835113 0.12705836 -9.2688158 0 764300 -9.2688183 -9.2688183 -0.2187159 0.3392717 -0.83503613 -0.16038326 -9.2688183 0 764400 -9.2688186 -9.2688186 -0.011025179 0.025263768 -0.019712716 -0.038626589 -9.2688186 0 764500 -9.2688186 -9.2688186 -0.011120972 -0.012347688 -0.006936344 -0.014078884 -9.2688186 0 764600 -9.2688186 -9.2688186 -0.0070670235 -0.0064905461 -0.0097629839 -0.0049475404 -9.2688186 0 764700 -9.2688186 -9.2688186 0.00035205939 0.00015019452 9.0533821e-05 0.00081544982 -9.2688186 0 764702 -9.2688186 -9.2688186 -0.00017440855 -7.0783802e-05 -0.00014115234 -0.00031128951 -9.2688186 0 Loop time of 1.93536 on 1 procs for 771 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 = -9.26795034921 -9.26881855968 -9.26881855968 Force two-norm initial, final = 0.102484 9.83614e-07 Force max component initial, final = 0.100231 8.2575e-07 Final line search alpha, max atom move = 1 8.2575e-07 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8158 | 1.8158 | 1.8158 | 0.0 | 93.82 Neigh | 0.009944 | 0.009944 | 0.009944 | 0.0 | 0.51 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 1.71 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.0754 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 764702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764702 -9.275677 -9.275677 -13.070772 -0.99967425 1.1412274 -39.353868 -9.275677 0 764800 -9.2766349 -9.2766349 -0.69669775 1.7070176 -1.7588004 -2.0383105 -9.2766349 0 764900 -9.2766408 -9.2766408 0.10916406 -0.16514102 0.42242519 0.070208024 -9.2766408 0 765000 -9.2766412 -9.2766412 -0.097872556 0.022177754 -0.23147489 -0.084320526 -9.2766412 0 765100 -9.2766413 -9.2766413 -0.013641971 -0.019859296 -0.019771415 -0.0012952025 -9.2766413 0 765200 -9.2766413 -9.2766413 0.0004587611 -0.0040484306 -0.0048764551 0.010301169 -9.2766413 0 765300 -9.2766413 -9.2766413 0.00098483958 0.0013935143 0.001506619 5.4385519e-05 -9.2766413 0 765400 -9.2766413 -9.2766413 -0.00032042147 -0.00023170228 -0.00019542387 -0.00053413827 -9.2766413 0 765500 -9.2766413 -9.2766413 -1.6171072e-05 3.0656767e-05 -8.0784189e-05 1.614205e-06 -9.2766413 0 765600 -9.2766413 -9.2766413 -2.6468453e-07 -2.2852289e-07 -2.9234802e-07 -2.7318267e-07 -9.2766413 0 765629 -9.2766413 -9.2766413 6.6255532e-08 8.1752605e-08 6.9188095e-08 4.7825895e-08 -9.2766413 0 Loop time of 3.10639 on 1 procs for 927 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 = -9.2756769914 -9.2766413387 -9.2766413387 Force two-norm initial, final = 0.106754 6.73347e-10 Force max component initial, final = 0.104325 2.16559e-10 Final line search alpha, max atom move = 1 2.16559e-10 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9062 | 2.9062 | 2.9062 | 0.0 | 93.56 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 1.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 1.62 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.1173 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 38 Dangerous builds = 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 : 765629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765629 -9.2837146 -9.2837146 -13.617077 -3.2779445 1.8257735 -39.399059 -9.2837146 0 765700 -9.284685 -9.284685 -0.12314414 2.1562062 -0.84755377 -1.6780848 -9.284685 0 765800 -9.2847009 -9.2847009 0.0071177946 -0.15730235 0.32983017 -0.15117444 -9.2847009 0 765900 -9.2847011 -9.2847011 0.00022651407 -9.2417587e-05 0.00064093473 0.00013102507 -9.2847011 0 766000 -9.2847011 -9.2847011 0.0001846582 0.00034166169 8.3474578e-05 0.00012883833 -9.2847011 0 766014 -9.2847011 -9.2847011 9.824948e-05 0.00016320796 2.8514509e-05 0.00010302598 -9.2847011 0 Loop time of 1.31862 on 1 procs for 385 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 = -9.2837145812 -9.28470108332 -9.28470108332 Force two-norm initial, final = 0.107282 5.73478e-07 Force max component initial, final = 0.104379 4.32072e-07 Final line search alpha, max atom move = 1 4.32072e-07 Iterations, force evaluations = 385 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 93.76 Neigh | 0.014432 | 0.014432 | 0.014432 | 0.0 | 1.09 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 1.39 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.04 Other | | 0.04889 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 766014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766014 -9.2914847 -9.2914847 -12.907087 -5.205308 3.0877869 -36.603741 -9.2914847 0 766100 -9.2923325 -9.2923325 -0.16444497 0.3326174 -0.14784013 -0.6781122 -9.2923325 0 766200 -9.292349 -9.292349 -0.095030663 -0.022583856 -0.11198599 -0.15052214 -9.292349 0 766300 -9.2923496 -9.2923496 0.14778621 0.1802205 0.11950018 0.14363794 -9.2923496 0 766400 -9.2923497 -9.2923497 -0.0024569826 -0.0060373809 -0.0072125769 0.00587901 -9.2923497 0 766500 -9.2923497 -9.2923497 0.010514972 0.012653893 0.0064828958 0.012408128 -9.2923497 0 766600 -9.2923497 -9.2923497 -9.3711809e-06 -0.00012628474 0.0014895128 -0.0013913416 -9.2923497 0 766700 -9.2923497 -9.2923497 -0.00015655177 -0.00014177242 -0.00019979083 -0.00012809206 -9.2923497 0 766777 -9.2923497 -9.2923497 -6.1863373e-05 6.610295e-06 -0.00012339105 -6.8809361e-05 -9.2923497 0 Loop time of 1.78088 on 1 procs for 763 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29148471579 -9.29234965225 -9.29234965225 Force two-norm initial, final = 0.10055 3.769e-07 Force max component initial, final = 0.0969142 3.26491e-07 Final line search alpha, max atom move = 1 3.26491e-07 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6611 | 1.6611 | 1.6611 | 0.0 | 93.27 Neigh | 0.011913 | 0.011913 | 0.011913 | 0.0 | 0.67 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 2.21 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.06764 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 766777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766777 -9.2981615 -9.2981615 -11.247909 -7.5186968 4.2578445 -30.482875 -9.2981615 0 766800 -9.2986969 -9.2986969 -7.5546803 -8.1568972 -0.69493399 -13.81221 -9.2986969 0 766900 -9.2987546 -9.2987546 -0.36465857 -0.39531308 -0.77922999 0.080567363 -9.2987546 0 767000 -9.298758 -9.298758 0.0004777862 0.0060607474 0.0013966433 -0.0060240321 -9.298758 0 767100 -9.2987582 -9.2987582 -0.047173189 -0.065706917 -0.039441465 -0.036371186 -9.2987582 0 767200 -9.2987582 -9.2987582 0.0021314817 0.00118225 0.0014488075 0.0037633876 -9.2987582 0 767206 -9.2987582 -9.2987582 -2.1309698e-05 4.1691683e-05 0.00022386532 -0.00032948609 -9.2987582 0 Loop time of 1.01586 on 1 procs for 429 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29816150246 -9.29875820405 -9.29875820405 Force two-norm initial, final = 0.0857895 1.89474e-06 Force max component initial, final = 0.0806613 8.71954e-07 Final line search alpha, max atom move = 1 8.71954e-07 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94907 | 0.94907 | 0.94907 | 0.0 | 93.43 Neigh | 0.016682 | 0.016682 | 0.016682 | 0.0 | 1.64 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.04 Other | | 0.03679 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 767206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767206 -9.3027334 -9.3027334 -7.4256424 -9.005719 6.9455787 -20.216787 -9.3027334 0 767300 -9.302983 -9.302983 -0.79563195 -1.8822874 -0.68418096 0.17957252 -9.302983 0 767400 -9.3029943 -9.3029943 -0.17166605 -0.320204 -0.19580303 0.0010088992 -9.3029943 0 767500 -9.3029945 -9.3029945 -0.023264823 -0.071383584 0.085721621 -0.084132507 -9.3029945 0 767600 -9.3029945 -9.3029945 -0.031762043 0.00485925 -0.042050884 -0.058094496 -9.3029945 0 767700 -9.3029945 -9.3029945 0.0048881805 -0.0084831526 0.011679857 0.011467837 -9.3029945 0 767800 -9.3029945 -9.3029945 -0.0002410778 -0.00016166111 -0.00013054035 -0.00043103193 -9.3029945 0 767860 -9.3029945 -9.3029945 0.00036110046 9.8680031e-05 0.00033254846 0.00065207288 -9.3029945 0 Loop time of 1.83925 on 1 procs for 654 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30273337351 -9.30299451737 -9.30299451737 Force two-norm initial, final = 0.0625604 1.95682e-06 Force max component initial, final = 0.0534723 1.72485e-06 Final line search alpha, max atom move = 1 1.72485e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 95.50 Neigh | 0.0066679 | 0.0066679 | 0.0066679 | 0.0 | 0.36 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 0.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.05697 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 767860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767860 -9.3045517 -9.3045517 -2.9144889 -9.920233 8.9670832 -7.7903169 -9.3045517 0 767900 -9.3045933 -9.3045933 0.26178572 -0.0021067948 -0.12840485 0.9158688 -9.3045933 0 768000 -9.3045949 -9.3045949 0.10154736 0.0822927 0.14678295 0.075566433 -9.3045949 0 768100 -9.304595 -9.304595 0.062844319 0.040520258 0.074922825 0.073089874 -9.304595 0 768200 -9.304595 -9.304595 -0.017836571 -0.018640689 -0.0069638343 -0.02790519 -9.304595 0 768300 -9.304595 -9.304595 8.2969154e-05 7.8886792e-05 -0.00035794696 0.00052796763 -9.304595 0 768400 -9.304595 -9.304595 -0.00036676383 -0.0003737343 0.00018639636 -0.00091295356 -9.304595 0 768414 -9.304595 -9.304595 0.00027228082 0.00021430797 0.00072271064 -0.00012017614 -9.304595 0 Loop time of 1.59391 on 1 procs for 554 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 = -9.30455170882 -9.30459495805 -9.30459495805 Force two-norm initial, final = 0.0411978 2.0499e-06 Force max component initial, final = 0.0262313 1.9103e-06 Final line search alpha, max atom move = 1 1.9103e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 94.28 Neigh | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.09 Comm | 0.028625 | 0.028625 | 0.028625 | 0.0 | 1.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.04 Other | | 0.06019 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768414 -9.3037976 -9.3037976 1.1588534 -10.026291 9.6327273 3.8701242 -9.3037976 0 768500 -9.303813 -9.303813 -0.025440999 -0.036691263 -0.013985225 -0.025646508 -9.303813 0 768600 -9.303813 -9.303813 0.0020955564 0.0086921444 -0.0077455487 0.0053400734 -9.303813 0 768700 -9.303813 -9.303813 0.0032491481 -0.001668553 0.011350591 6.5406398e-05 -9.303813 0 768800 -9.303813 -9.303813 -0.00052459371 -0.00044826012 -0.00048245647 -0.00064306455 -9.303813 0 768813 -9.303813 -9.303813 -2.0512872e-05 -1.5184355e-05 -2.2998943e-05 -2.3355319e-05 -9.303813 0 Loop time of 1.07648 on 1 procs for 399 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 = -9.30379760442 -9.30381300506 -9.30381300506 Force two-norm initial, final = 0.0382322 1.25191e-07 Force max component initial, final = 0.026509 6.17485e-08 Final line search alpha, max atom move = 1 6.17485e-08 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 1.07 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.04 Other | | 0.03697 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768813 -9.3013144 -9.3013144 4.9924377 -8.1324528 10.544334 12.565432 -9.3013144 0 768900 -9.3014056 -9.3014056 0.1884717 0.20458912 0.24980636 0.11101962 -9.3014056 0 769000 -9.3014073 -9.3014073 0.10691511 0.17489569 0.03021387 0.11563575 -9.3014073 0 769100 -9.3014078 -9.3014078 0.1021826 0.056709212 0.20409217 0.045746414 -9.3014078 0 769200 -9.3014087 -9.3014087 0.0049640436 0.018421984 -0.0053834383 0.0018535851 -9.3014087 0 769300 -9.3014087 -9.3014087 0.0001120107 -4.9216695e-05 8.2220392e-05 0.00030302839 -9.3014087 0 769364 -9.3014087 -9.3014087 0.00010811172 -0.00035584102 0.00018819418 0.000491982 -9.3014087 0 Loop time of 1.36726 on 1 procs for 551 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30131440632 -9.30140871025 -9.30140871025 Force two-norm initial, final = 0.0490158 1.68496e-06 Force max component initial, final = 0.0332236 1.30078e-06 Final line search alpha, max atom move = 1 1.30078e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2983 | 1.2983 | 1.2983 | 0.0 | 94.96 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.26 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 1.13 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.04896 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 769364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769364 -9.2980426 -9.2980426 6.3326184 -7.619607 9.8436518 16.773811 -9.2980426 0 769400 -9.2981903 -9.2981903 0.11388888 0.029110959 0.12881955 0.18373612 -9.2981903 0 769500 -9.2982004 -9.2982004 -0.087041672 -0.19521407 -0.093191004 0.027280059 -9.2982004 0 769600 -9.2982007 -9.2982007 -0.017986517 -0.015719634 0.057775472 -0.096015387 -9.2982007 0 769700 -9.298201 -9.298201 0.039102293 -0.0053645544 -0.0037662653 0.1264377 -9.298201 0 769800 -9.2982013 -9.2982013 -0.0036175974 -0.0036955789 -0.0070295896 -0.00012762358 -9.2982013 0 769845 -9.2982013 -9.2982013 0.00038501956 0.0005220445 0.00040712801 0.00022588616 -9.2982013 0 Loop time of 1.40781 on 1 procs for 481 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 = -9.29804263901 -9.29820130091 -9.29820130091 Force two-norm initial, final = 0.0561731 2.64366e-06 Force max component initial, final = 0.0443582 1.38111e-06 Final line search alpha, max atom move = 1 1.38111e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 95.33 Neigh | 0.0057497 | 0.0057497 | 0.0057497 | 0.0 | 0.41 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 1.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.04 Other | | 0.04518 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769845 -9.294699 -9.294699 6.6230211 -6.1455098 8.5075966 17.506976 -9.294699 0 769900 -9.2948609 -9.2948609 -0.27282625 -0.24149022 -0.92783756 0.35084902 -9.2948609 0 770000 -9.2948654 -9.2948654 0.49853554 0.59241919 0.67346048 0.22972695 -9.2948654 0 770100 -9.2948665 -9.2948665 -0.085404302 -0.34785714 0.0013184246 0.090325804 -9.2948665 0 770200 -9.2948672 -9.2948672 0.011303723 0.022267309 0.0053957941 0.0062480678 -9.2948672 0 770300 -9.2948674 -9.2948674 0.0080919897 0.030098925 -0.017918489 0.012095533 -9.2948674 0 770400 -9.2948674 -9.2948674 -0.0072293511 -0.009050393 -0.0057687799 -0.0068688803 -9.2948674 0 770500 -9.2948674 -9.2948674 0.00011970037 -0.0029040515 0.0038951261 -0.00063197356 -9.2948674 0 770600 -9.2948674 -9.2948674 -0.00052057672 -0.00038914683 -0.00050435156 -0.00066823177 -9.2948674 0 770680 -9.2948674 -9.2948674 2.086669e-06 -9.3012633e-07 2.4782362e-06 4.711897e-06 -9.2948674 0 Loop time of 1.98831 on 1 procs for 835 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29469904099 -9.29486741714 -9.29486741714 Force two-norm initial, final = 0.055015 1.85106e-08 Force max component initial, final = 0.0463068 1.24626e-08 Final line search alpha, max atom move = 0.5 6.23128e-09 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8531 | 1.8531 | 1.8531 | 0.0 | 93.20 Neigh | 0.0060883 | 0.0060883 | 0.0060883 | 0.0 | 0.31 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 1.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.08884 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770680 -9.2917214 -9.2917214 5.9705743 -4.7083799 6.8524318 15.767671 -9.2917214 0 770700 -9.29184 -9.29184 0.53380379 -0.027682911 0.24919629 1.379898 -9.29184 0 770800 -9.2918637 -9.2918637 0.37437207 0.34532617 0.735515 0.042275042 -9.2918637 0 770900 -9.2918647 -9.2918647 0.0035166126 -0.0594047 0.0094851813 0.060469356 -9.2918647 0 771000 -9.2918647 -9.2918647 -0.025221626 0.0019371761 -0.002053177 -0.075548877 -9.2918647 0 771100 -9.2918648 -9.2918648 0.0017565727 0.0071027706 -0.03042544 0.028592388 -9.2918648 0 771200 -9.2918648 -9.2918648 -0.0052573917 -0.0029564609 -0.0077334185 -0.0050822957 -9.2918648 0 771300 -9.2918648 -9.2918648 0.00013865143 -0.00058034265 0.0012343613 -0.00023806437 -9.2918648 0 771400 -9.2918648 -9.2918648 -6.428054e-06 -9.112392e-05 -0.00022295336 0.00029479312 -9.2918648 0 771417 -9.2918648 -9.2918648 -0.00071140502 -0.00062045569 -0.0014400315 -7.3727896e-05 -9.2918648 0 Loop time of 1.96225 on 1 procs for 737 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29172135525 -9.29186477232 -9.29186477232 Force two-norm initial, final = 0.0480959 4.18033e-06 Force max component initial, final = 0.0417157 3.81056e-06 Final line search alpha, max atom move = 1 3.81056e-06 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 95.31 Neigh | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 0.12 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 1.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.06787 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 771417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771417 -9.2893769 -9.2893769 4.7267835 -3.336957 5.0608158 12.456492 -9.2893769 0 771500 -9.2894613 -9.2894613 -0.1573435 -0.26415339 -0.087907648 -0.11996945 -9.2894613 0 771600 -9.2894615 -9.2894615 -0.00016345748 -0.0056863612 0.0097608037 -0.0045648149 -9.2894615 0 771700 -9.2894615 -9.2894615 -0.015859864 0.0093406302 -0.054026136 -0.0028940849 -9.2894615 0 771800 -9.2894615 -9.2894615 -0.001194452 -0.00023799789 0.0046249922 -0.0079703503 -9.2894615 0 771900 -9.2894615 -9.2894615 0.0014759494 0.0012172424 0.0018299732 0.0013806327 -9.2894615 0 772000 -9.2894615 -9.2894615 -0.00017163088 -0.00089289068 -0.00029934953 0.00067734756 -9.2894615 0 772100 -9.2894615 -9.2894615 -0.0010162579 -0.00093583565 -0.00038626484 -0.0017266732 -9.2894615 0 772200 -9.2894615 -9.2894615 1.5198148e-05 3.3391494e-05 -1.1766843e-06 1.3379633e-05 -9.2894615 0 772235 -9.2894615 -9.2894615 2.9297112e-06 2.9354307e-06 7.0381658e-06 -1.1844631e-06 -9.2894615 0 Loop time of 2.18096 on 1 procs for 818 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 = -9.28937686822 -9.28946154058 -9.28946154058 Force two-norm initial, final = 0.0374008 5.35908e-08 Force max component initial, final = 0.0329634 1.86275e-08 Final line search alpha, max atom move = 0.5 9.31375e-09 Iterations, force evaluations = 818 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0413 | 2.0413 | 2.0413 | 0.0 | 93.60 Neigh | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.11 Comm | 0.044146 | 0.044146 | 0.044146 | 0.0 | 2.02 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.05 Other | | 0.09197 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 772235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772235 -9.2877647 -9.2877647 2.8999 -2.6079602 2.9664197 8.3412403 -9.2877647 0 772300 -9.2878015 -9.2878015 -0.18895903 0.063480013 -0.21948707 -0.41087002 -9.2878015 0 772400 -9.2878025 -9.2878025 -0.034764409 -0.0085934997 -0.072983278 -0.02271645 -9.2878025 0 772500 -9.2878027 -9.2878027 -0.045948318 0.018262829 -0.081872421 -0.074235362 -9.2878027 0 772600 -9.2878028 -9.2878028 -0.0010695917 0.023659146 -0.014696345 -0.012171576 -9.2878028 0 772700 -9.2878028 -9.2878028 -0.00026163983 0.00065733889 -0.00083320066 -0.00060905773 -9.2878028 0 772764 -9.2878028 -9.2878028 -0.00011290577 3.1116735e-05 -0.00038267026 1.2836228e-05 -9.2878028 0 Loop time of 2.34254 on 1 procs for 529 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28776469365 -9.28780280325 -9.28780280325 Force two-norm initial, final = 0.0249181 1.35565e-06 Force max component initial, final = 0.0220771 1.01292e-06 Final line search alpha, max atom move = 1 1.01292e-06 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2512 | 2.2512 | 2.2512 | 0.0 | 96.10 Neigh | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.08 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 1.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.04605 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772764 -9.2869437 -9.2869437 1.2626374 -1.4260332 1.2259493 3.9879962 -9.2869437 0 772800 -9.2869516 -9.2869516 -0.24175797 -0.29452931 0.25125438 -0.68199897 -9.2869516 0 772900 -9.2869523 -9.2869523 -0.051746251 -0.25506933 0.052974409 0.046856167 -9.2869523 0 773000 -9.2869524 -9.2869524 -0.0056789289 -0.015502273 -0.013948545 0.012414031 -9.2869524 0 773100 -9.2869524 -9.2869524 -0.0042293769 -0.00059348407 -0.016400673 0.0043060261 -9.2869524 0 773200 -9.2869524 -9.2869524 -0.00033022303 -0.0015726621 -0.00021713022 0.00079912322 -9.2869524 0 773300 -9.2869524 -9.2869524 -1.937218e-05 0.00026080484 0.00066056509 -0.00097948647 -9.2869524 0 773400 -9.2869524 -9.2869524 6.0868915e-05 0.0001565138 -0.00012018924 0.00014628219 -9.2869524 0 773434 -9.2869524 -9.2869524 5.0187279e-05 0.00040147926 -0.00017078993 -8.012749e-05 -9.2869524 0 Loop time of 2.42931 on 1 procs for 670 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28694366638 -9.28695237028 -9.28695237028 Force two-norm initial, final = 0.0118999 1.19162e-06 Force max component initial, final = 0.0105563 1.0628e-06 Final line search alpha, max atom move = 1 1.0628e-06 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2691 | 2.2691 | 2.2691 | 0.0 | 93.41 Neigh | 0.018248 | 0.018248 | 0.018248 | 0.0 | 0.75 Comm | 0.042275 | 0.042275 | 0.042275 | 0.0 | 1.74 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.03 Other | | 0.09875 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773434 -9.2869435 -9.2869435 -0.093550607 0.14000947 -0.084530338 -0.33613095 -9.2869435 0 773500 -9.2869436 -9.2869436 0.0023947819 0.0075260705 0.010636834 -0.010978559 -9.2869436 0 773513 -9.2869436 -9.2869436 0.00013690954 5.5980369e-06 0.00089026284 -0.00048513225 -9.2869436 0 Loop time of 0.229481 on 1 procs for 79 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28694353512 -9.28694361967 -9.28694361967 Force two-norm initial, final = 0.00101907 3.30477e-06 Force max component initial, final = 0.000889788 2.35665e-06 Final line search alpha, max atom move = 1 2.35665e-06 Iterations, force evaluations = 79 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22082 | 0.22082 | 0.22082 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 0.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Other | | 0.006537 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773513 -9.2877652 -9.2877652 -1.4077357 1.6735919 -1.35604 -4.5407591 -9.2877652 0 773600 -9.2877776 -9.2877776 0.24439552 0.40415904 0.28085681 0.048170717 -9.2877776 0 773700 -9.2877782 -9.2877782 -0.044728738 -0.00099667523 0.076799496 -0.20998904 -9.2877782 0 773800 -9.2877783 -9.2877783 -0.0064403538 0.017260698 -0.0028929806 -0.033688779 -9.2877783 0 773900 -9.2877783 -9.2877783 0.00086943518 -8.952495e-05 -0.00051726307 0.0032150936 -9.2877783 0 774000 -9.2877783 -9.2877783 4.7397793e-05 4.5612299e-05 2.3537365e-05 7.3043714e-05 -9.2877783 0 774042 -9.2877783 -9.2877783 4.7324551e-06 1.3322714e-06 6.4388561e-06 6.4262378e-06 -9.2877783 0 Loop time of 1.33413 on 1 procs for 529 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2877651956 -9.28777828004 -9.28777828004 Force two-norm initial, final = 0.0135821 5.16954e-08 Force max component initial, final = 0.01202 1.70434e-08 Final line search alpha, max atom move = 1 1.70434e-08 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 95.47 Neigh | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.13 Comm | 0.014079 | 0.014079 | 0.014079 | 0.0 | 1.06 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.04 Other | | 0.04383 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774042 -9.2894188 -9.2894188 -2.330508 3.4813708 -2.6939372 -7.7789578 -9.2894188 0 774100 -9.2894563 -9.2894563 0.37465643 0.4860135 0.55359126 0.084364542 -9.2894563 0 774200 -9.2894578 -9.2894578 -0.025383235 0.013102541 -0.24851901 0.15926676 -9.2894578 0 774300 -9.2894584 -9.2894584 -0.072324887 -0.10122646 0.043121955 -0.15887015 -9.2894584 0 774400 -9.2894585 -9.2894585 -0.0020057863 -0.035057272 0.033893148 -0.0048532346 -9.2894585 0 774500 -9.2894586 -9.2894586 -0.020294628 -0.028259838 -0.011290971 -0.021333073 -9.2894586 0 774587 -9.2894586 -9.2894586 -5.2314609e-06 -7.5543594e-06 4.311971e-06 -1.2451994e-05 -9.2894586 0 Loop time of 1.87988 on 1 procs for 545 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28941883904 -9.28945860063 -9.28945860063 Force two-norm initial, final = 0.0241837 5.65029e-08 Force max component initial, final = 0.0205904 3.2961e-08 Final line search alpha, max atom move = 1 3.2961e-08 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 92.32 Neigh | 0.014564 | 0.014564 | 0.014564 | 0.0 | 0.77 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 1.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.03 Other | | 0.09846 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774587 -9.2917976 -9.2917976 -3.9592089 4.1064047 -4.6193039 -11.364728 -9.2917976 0 774600 -9.2918673 -9.2918673 -0.20506131 -1.0544458 0.29547862 0.14378324 -9.2918673 0 774700 -9.291881 -9.291881 0.031918771 -0.030562002 -0.029954946 0.15627326 -9.291881 0 774800 -9.2918811 -9.2918811 -0.04919816 -0.054480251 -0.042312867 -0.050801363 -9.2918811 0 774900 -9.2918811 -9.2918811 0.0023913856 0.0077235682 0.0044251502 -0.0049745617 -9.2918811 0 774977 -9.2918811 -9.2918811 0.00015874968 0.00029750629 -0.00012394363 0.00030268636 -9.2918811 0 Loop time of 0.879952 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29179761914 -9.29188107152 -9.29188107152 Force two-norm initial, final = 0.0349776 1.17955e-06 Force max component initial, final = 0.0300789 8.01149e-07 Final line search alpha, max atom move = 1 8.01149e-07 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82732 | 0.82732 | 0.82732 | 0.0 | 94.02 Neigh | 0.0061052 | 0.0061052 | 0.0061052 | 0.0 | 0.69 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 1.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.03402 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774977 -9.2947675 -9.2947675 -6.1950004 4.2026056 -7.1450834 -15.642523 -9.2947675 0 775000 -9.2948921 -9.2948921 -0.1167022 3.1472596 -2.7986627 -0.69870344 -9.2948921 0 775100 -9.2949084 -9.2949084 0.054152555 0.00085216645 0.096129905 0.065475592 -9.2949084 0 775200 -9.2949089 -9.2949089 0.03989733 0.052577736 0.027195852 0.039918403 -9.2949089 0 775300 -9.2949091 -9.2949091 0.050200276 0.069074828 0.034031204 0.047494797 -9.2949091 0 775400 -9.2949094 -9.2949094 -0.02773535 -0.023906822 -0.016541369 -0.042757859 -9.2949094 0 775500 -9.2949094 -9.2949094 -0.0001713101 0.012882142 -0.0087489676 -0.0046471044 -9.2949094 0 775600 -9.2949094 -9.2949094 0.012235958 0.017284964 0.01339884 0.0060240718 -9.2949094 0 775700 -9.2949094 -9.2949094 -0.00078826886 -0.0012706345 -0.0016139748 0.00051980274 -9.2949094 0 775794 -9.2949094 -9.2949094 -0.00016230503 -0.00014159629 -0.00022687885 -0.00011843996 -9.2949094 0 Loop time of 3.36138 on 1 procs for 817 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29476753095 -9.29490937924 -9.29490937924 Force two-norm initial, final = 0.0476974 9.47868e-07 Force max component initial, final = 0.0413945 6.00288e-07 Final line search alpha, max atom move = 1 6.00288e-07 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.127 | 3.127 | 3.127 | 0.0 | 93.03 Neigh | 0.00876 | 0.00876 | 0.00876 | 0.0 | 0.26 Comm | 0.088134 | 0.088134 | 0.088134 | 0.0 | 2.62 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.03 Other | | 0.1363 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 775794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775794 -9.2980653 -9.2980653 -6.6446437 4.7319797 -7.8441628 -16.821748 -9.2980653 0 775800 -9.2981726 -9.2981726 -4.084295 -3.3443974 -6.8922164 -2.0162713 -9.2981726 0 775900 -9.2982319 -9.2982319 0.061627428 0.30355204 0.12126252 -0.23993228 -9.2982319 0 776000 -9.2982322 -9.2982322 0.028683037 -0.011025444 0.12895603 -0.031881477 -9.2982322 0 776100 -9.2982323 -9.2982323 0.0035061024 -0.0028146632 0.015044887 -0.001711917 -9.2982323 0 776200 -9.2982323 -9.2982323 8.9205116e-05 7.0373953e-05 0.00012103365 7.620775e-05 -9.2982323 0 776300 -9.2982323 -9.2982323 -1.2394713e-05 -1.3165176e-06 -8.4729941e-06 -2.7394627e-05 -9.2982323 0 776308 -9.2982323 -9.2982323 1.7038316e-06 3.9937565e-06 2.2193377e-06 -1.1015993e-06 -9.2982323 0 Loop time of 1.39037 on 1 procs for 514 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 = -9.29806532813 -9.29823227446 -9.29823227446 Force two-norm initial, final = 0.0516002 1.82551e-08 Force max component initial, final = 0.0445046 1.05621e-08 Final line search alpha, max atom move = 0.5 5.28104e-09 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 94.12 Neigh | 0.022498 | 0.022498 | 0.022498 | 0.0 | 1.62 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 0.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.04 Other | | 0.04504 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 776308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776308 -9.3011869 -9.3011869 -5.587696 7.1513729 -9.0447447 -14.869716 -9.3011869 0 776400 -9.3013267 -9.3013267 -0.1232042 -0.20057499 -0.34965916 0.18062155 -9.3013267 0 776500 -9.3013271 -9.3013271 0.042604407 0.038126401 0.027594759 0.062092061 -9.3013271 0 776600 -9.3013271 -9.3013271 -0.00075560225 -0.0010185752 -0.00073464803 -0.00051358351 -9.3013271 0 776673 -9.3013271 -9.3013271 1.5257931e-06 2.2105063e-06 -2.0702073e-07 2.5738937e-06 -9.3013271 0 Loop time of 1.30215 on 1 procs for 365 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 = -9.30118688695 -9.30132709353 -9.30132709353 Force two-norm initial, final = 0.0505746 1.60984e-07 Force max component initial, final = 0.0393305 2.91504e-08 Final line search alpha, max atom move = 0.5 1.45752e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2329 | 1.2329 | 1.2329 | 0.0 | 94.68 Neigh | 0.0029857 | 0.0029857 | 0.0029857 | 0.0 | 0.23 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 1.74 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.04 Other | | 0.0431 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776673 -9.3033963 -9.3033963 -4.1971415 7.7065762 -9.801231 -10.49677 -9.3033963 0 776700 -9.3034629 -9.3034629 0.23852165 0.38304176 0.16469186 0.16783133 -9.3034629 0 776800 -9.3034691 -9.3034691 -0.042045822 -0.33768185 -0.028560778 0.24010516 -9.3034691 0 776900 -9.3034692 -9.3034692 0.027055155 0.026214861 0.041757371 0.013193235 -9.3034692 0 777000 -9.3034692 -9.3034692 -0.0018258862 0.00015960395 -0.0033230903 -0.0023141723 -9.3034692 0 777100 -9.3034692 -9.3034692 0.00021809491 3.3908194e-05 -6.88471e-06 0.00062726126 -9.3034692 0 777200 -9.3034692 -9.3034692 -0.00025427514 -0.00029161998 -0.00026798426 -0.00020322119 -9.3034692 0 777300 -9.3034692 -9.3034692 2.1829176e-05 0.0001287669 0.00010081891 -0.00016409829 -9.3034692 0 777379 -9.3034692 -9.3034692 -1.5908998e-08 -4.8944647e-07 4.3280147e-07 8.918006e-09 -9.3034692 0 Loop time of 2.94893 on 1 procs for 706 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30339626925 -9.30346918925 -9.30346918925 Force two-norm initial, final = 0.0435718 2.10397e-08 Force max component initial, final = 0.0277583 4.49274e-09 Final line search alpha, max atom move = 0.5 2.24637e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8339 | 2.8339 | 2.8339 | 0.0 | 96.10 Neigh | 0.0025568 | 0.0025568 | 0.0025568 | 0.0 | 0.09 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 0.67 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.0917 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777379 -9.3038165 -9.3038165 -0.31692658 9.9353402 -9.2495209 -1.6365991 -9.3038165 0 777400 -9.3038244 -9.3038244 0.04622209 0.13894297 0.33426177 -0.33453847 -9.3038244 0 777500 -9.3038246 -9.3038246 0.10015252 0.16592619 0.053351435 0.081179946 -9.3038246 0 777600 -9.3038247 -9.3038247 0.0049041867 0.0045983335 -0.024820557 0.034934783 -9.3038247 0 777700 -9.3038247 -9.3038247 -0.0036176013 -0.0085638561 -0.0041020135 0.0018130657 -9.3038247 0 777800 -9.3038247 -9.3038247 -0.000513717 -0.00029725158 -8.4329485e-05 -0.0011595699 -9.3038247 0 777801 -9.3038247 -9.3038247 0.00028218168 0.00038296276 0.00040227837 6.1303902e-05 -9.3038247 0 Loop time of 1.51349 on 1 procs for 422 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 = -9.30381650516 -9.30382466595 -9.30382466595 Force two-norm initial, final = 0.0361655 1.92767e-06 Force max component initial, final = 0.0262698 1.0639e-06 Final line search alpha, max atom move = 1 1.0639e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4633 | 1.4633 | 1.4633 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 0.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.03 Other | | 0.03781 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777801 -9.301632 -9.301632 4.0818174 10.378714 -9.0691604 10.935898 -9.301632 0 777900 -9.3017039 -9.3017039 0.14349488 0.21042265 0.52122539 -0.30116338 -9.3017039 0 778000 -9.3017052 -9.3017052 -0.085357288 -0.15300193 0.052740919 -0.15581085 -9.3017052 0 778100 -9.3017057 -9.3017057 -0.088188567 -0.15241531 -0.13586552 0.023715126 -9.3017057 0 778200 -9.3017062 -9.3017062 0.056142134 0.027479199 0.1019587 0.038988503 -9.3017062 0 778300 -9.3017063 -9.3017063 -0.0018441665 -0.0046090345 -0.00059290947 -0.00033055559 -9.3017063 0 778400 -9.3017063 -9.3017063 6.1748357e-05 -8.9730611e-05 0.00037660231 -0.00010162662 -9.3017063 0 778500 -9.3017063 -9.3017063 1.4571278e-05 -3.5183748e-05 2.9347594e-05 4.9549988e-05 -9.3017063 0 778530 -9.3017063 -9.3017063 -2.6909411e-06 -5.2743743e-06 -7.1730522e-07 -2.0811438e-06 -9.3017063 0 Loop time of 2.13521 on 1 procs for 729 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30163202156 -9.30170627171 -9.30170627171 Force two-norm initial, final = 0.0469997 3.14715e-08 Force max component initial, final = 0.028915 1.39446e-08 Final line search alpha, max atom move = 0.5 6.9723e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0113 | 2.0113 | 2.0113 | 0.0 | 94.20 Neigh | 0.0031459 | 0.0031459 | 0.0031459 | 0.0 | 0.15 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 0.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1005 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 778530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778530 -9.2966488 -9.2966488 9.3677111 10.012242 -7.4325196 25.52341 -9.2966488 0 778600 -9.2969977 -9.2969977 -0.32487782 -0.10994484 -0.40587687 -0.45881176 -9.2969977 0 778700 -9.2970028 -9.2970028 0.0014309576 -0.017524611 0.013390397 0.0084270862 -9.2970028 0 778800 -9.2970028 -9.2970028 0.00025252549 -0.0011853207 0.0027487321 -0.00080583498 -9.2970028 0 778900 -9.2970028 -9.2970028 -3.5190212e-05 5.8922511e-05 -9.6972922e-06 -0.00015479585 -9.2970028 0 Loop time of 0.994308 on 1 procs for 370 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.296648835 -9.29700282214 -9.29700282214 Force two-norm initial, final = 0.0767128 5.67248e-07 Force max component initial, final = 0.0674941 4.09302e-07 Final line search alpha, max atom move = 0.5 2.04651e-07 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 93.74 Neigh | 0.0061996 | 0.0061996 | 0.0061996 | 0.0 | 0.62 Comm | 0.010013 | 0.010013 | 0.010013 | 0.0 | 1.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.04 Other | | 0.04558 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 778900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778900 -9.2895509 -9.2895509 14.788813 9.7840219 -4.8501998 39.432617 -9.2895509 0 779000 -9.2903198 -9.2903198 0.16350371 0.16103472 0.18770581 0.14177059 -9.2903198 0 779100 -9.2903212 -9.2903212 -0.014881083 -0.017396854 -0.079506261 0.052259865 -9.2903212 0 779200 -9.2903214 -9.2903214 -0.0016604804 -0.015009857 0.14993679 -0.13990837 -9.2903214 0 779300 -9.2903215 -9.2903215 0.032478824 0.075805519 -0.01988436 0.041515314 -9.2903215 0 779400 -9.2903215 -9.2903215 0.010211603 -0.0034695889 0.022400648 0.011703748 -9.2903215 0 779500 -9.2903215 -9.2903215 0.0040448033 0.0097854822 0.0050736156 -0.0027246877 -9.2903215 0 779600 -9.2903215 -9.2903215 0.0060938779 -0.0059159432 0.008586674 0.015610903 -9.2903215 0 779700 -9.2903215 -9.2903215 0.0017704812 0.00096767767 0.0018331002 0.0025106657 -9.2903215 0 779778 -9.2903215 -9.2903215 -0.00021389394 -0.00019869398 -0.00022830959 -0.00021467825 -9.2903215 0 Loop time of 2.30635 on 1 procs for 878 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28955086276 -9.29032153533 -9.29032153533 Force two-norm initial, final = 0.110739 1.00317e-06 Force max component initial, final = 0.104308 6.04291e-07 Final line search alpha, max atom move = 1 6.04291e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1651 | 2.1651 | 2.1651 | 0.0 | 93.87 Neigh | 0.0091395 | 0.0091395 | 0.0091395 | 0.0 | 0.40 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 1.05 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.05 Other | | 0.1067 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779778 -9.2815343 -9.2815343 17.124655 6.4942658 -2.8629849 47.742684 -9.2815343 0 779800 -9.2824833 -9.2824833 3.0794907 -3.7990542 5.2912908 7.7462353 -9.2824833 0 779900 -9.2826094 -9.2826094 0.45550484 0.41917277 0.53269305 0.41464871 -9.2826094 0 780000 -9.2826101 -9.2826101 -0.038270559 -0.082294947 -0.051633767 0.019117036 -9.2826101 0 780100 -9.2826102 -9.2826102 0.01631308 0.08531676 0.029302709 -0.065680229 -9.2826102 0 780200 -9.2826102 -9.2826102 0.00055004502 -0.0025674401 0.0035850527 0.00063252252 -9.2826102 0 780300 -9.2826102 -9.2826102 8.6271157e-05 0.00014234851 2.8507207e-06 0.00011361424 -9.2826102 0 780400 -9.2826102 -9.2826102 3.0024381e-05 8.4372969e-06 4.2319493e-05 3.9316355e-05 -9.2826102 0 780500 -9.2826102 -9.2826102 -1.0712545e-06 -7.2226298e-07 1.0941473e-06 -3.5856479e-06 -9.2826102 0 780505 -9.2826102 -9.2826102 2.3050204e-06 8.6291831e-07 4.0744503e-07 5.6446978e-06 -9.2826102 0 Loop time of 1.74985 on 1 procs for 727 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28153432368 -9.28261024632 -9.28261024632 Force two-norm initial, final = 0.130781 1.53924e-08 Force max component initial, final = 0.126352 1.49372e-08 Final line search alpha, max atom move = 1 1.49372e-08 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 93.47 Neigh | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.63 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 1.20 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.08116 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 780505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780505 -9.2734941 -9.2734941 16.692909 3.0685841 -2.4560528 49.466195 -9.2734941 0 780600 -9.2746533 -9.2746533 0.25831901 0.28450427 0.141233 0.34921977 -9.2746533 0 780700 -9.2746581 -9.2746581 -0.086420276 -0.14980144 -0.072068394 -0.037391 -9.2746581 0 780800 -9.2746583 -9.2746583 -0.046007537 -0.019269724 -0.016766559 -0.10198633 -9.2746583 0 780900 -9.2746584 -9.2746584 0.066907428 0.12225632 0.06567938 0.012786581 -9.2746584 0 781000 -9.2746585 -9.2746585 0.062723126 0.094618127 0.063832446 0.029718805 -9.2746585 0 781100 -9.2746585 -9.2746585 -0.0026755503 -0.0028494488 -0.0070152522 0.0018380502 -9.2746585 0 781200 -9.2746585 -9.2746585 0.0022262838 0.0037452165 0.005113948 -0.002180313 -9.2746585 0 781300 -9.2746585 -9.2746585 0.0022653277 0.001489286 0.00094813481 0.0043585622 -9.2746585 0 781372 -9.2746585 -9.2746585 -0.00031908663 -0.00017727125 -0.00020666081 -0.00057332782 -9.2746585 0 Loop time of 2.16525 on 1 procs for 867 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 = -9.27349406527 -9.27465847734 -9.27465847734 Force two-norm initial, final = 0.134634 1.71824e-06 Force max component initial, final = 0.13099 1.51809e-06 Final line search alpha, max atom move = 1 1.51809e-06 Iterations, force evaluations = 867 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0038 | 2.0038 | 2.0038 | 0.0 | 92.54 Neigh | 0.026405 | 0.026405 | 0.026405 | 0.0 | 1.22 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 1.09 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.1103 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 781372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781372 -9.2660014 -9.2660014 15.78573 0.34344945 -1.6707969 48.684537 -9.2660014 0 781400 -9.2670057 -9.2670057 -1.4613621 -2.9266477 -1.7538878 0.29644931 -9.2670057 0 781500 -9.2670929 -9.2670929 0.16043026 0.66670674 -1.370836 1.1854201 -9.2670929 0 781600 -9.2670942 -9.2670942 -0.016550852 -0.023665165 0.029316966 -0.055304357 -9.2670942 0 781700 -9.2670943 -9.2670943 0.089905823 0.11887729 0.0089821276 0.14185806 -9.2670943 0 781800 -9.2670943 -9.2670943 0.015451803 -0.0093430471 0.010210871 0.045487586 -9.2670943 0 781900 -9.2670943 -9.2670943 0.00020590265 0.000330712 0.0010166534 -0.00072965741 -9.2670943 0 782000 -9.2670943 -9.2670943 0.0024766426 0.0040172846 0.0018138805 0.0015987628 -9.2670943 0 782056 -9.2670943 -9.2670943 0.00097837103 0.0016036203 0.0011357528 0.00019573997 -9.2670943 0 Loop time of 1.95869 on 1 procs for 684 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26600141482 -9.26709434831 -9.26709434831 Force two-norm initial, final = 0.132166 5.33857e-06 Force max component initial, final = 0.129003 4.25232e-06 Final line search alpha, max atom move = 1 4.25232e-06 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8282 | 1.8282 | 1.8282 | 0.0 | 93.34 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 0.70 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 0.99 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Other | | 0.09636 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 782056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782056 -9.2592832 -9.2592832 15.078625 0.34608007 -1.0671124 45.956908 -9.2592832 0 782100 -9.2602243 -9.2602243 0.97557277 2.9002108 -0.24676573 0.27327325 -9.2602243 0 782200 -9.2602631 -9.2602631 -0.10505626 -0.083419085 -0.039040679 -0.19270901 -9.2602631 0 782300 -9.2602633 -9.2602633 -0.0035017405 0.006267739 -0.018008767 0.0012358063 -9.2602633 0 782400 -9.2602633 -9.2602633 0.0036228694 0.0034694285 -0.00067233337 0.008071513 -9.2602633 0 782500 -9.2602633 -9.2602633 5.4214621e-05 0.00018846637 3.1538145e-05 -5.7360652e-05 -9.2602633 0 782595 -9.2602633 -9.2602633 6.0405435e-06 -2.0622861e-06 -3.2717952e-06 2.3455712e-05 -9.2602633 0 Loop time of 1.50181 on 1 procs for 539 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25928322595 -9.26026329012 -9.26026329012 Force two-norm initial, final = 0.124705 7.57993e-08 Force max component initial, final = 0.121848 6.21874e-08 Final line search alpha, max atom move = 1 6.21874e-08 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 92.63 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 0.71 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 1.46 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.04 Other | | 0.07728 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 782595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782595 -9.253472 -9.253472 13.004623 -1.5758762 -0.63616022 41.225906 -9.253472 0 782600 -9.2539115 -9.2539115 -45.49547 -51.223196 -50.708299 -34.554916 -9.2539115 0 782700 -9.2542439 -9.2542439 0.13814139 0.67142014 -0.14736192 -0.10963405 -9.2542439 0 782800 -9.2542461 -9.2542461 0.067206986 0.14263062 0.026711558 0.032278776 -9.2542461 0 782900 -9.2542464 -9.2542464 0.1102236 0.020077912 0.11827389 0.19231899 -9.2542464 0 783000 -9.2542465 -9.2542465 -0.025163554 -0.011341337 -0.0068443394 -0.057304987 -9.2542465 0 783100 -9.2542465 -9.2542465 -0.030083067 -0.033221734 -0.036201336 -0.020826131 -9.2542465 0 783200 -9.2542465 -9.2542465 -0.0015166252 -0.0044310116 -0.0043172893 0.0041984252 -9.2542465 0 783254 -9.2542465 -9.2542465 0.00056851005 0.00032587052 0.00033955982 0.0010400998 -9.2542465 0 Loop time of 1.55168 on 1 procs for 659 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25347199612 -9.25424650854 -9.25424650854 Force two-norm initial, final = 0.111925 3.85382e-06 Force max component initial, final = 0.109371 2.75927e-06 Final line search alpha, max atom move = 1 2.75927e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 94.15 Neigh | 0.010327 | 0.010327 | 0.010327 | 0.0 | 0.67 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 1.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.05995 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 783254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783254 -9.2540193 -9.2540193 0.46418001 0.10930036 -0.17570732 1.458947 -9.2540193 0 783300 -9.2540203 -9.2540203 0.014494317 0.037209775 0.011024762 -0.0047515854 -9.2540203 0 783400 -9.2540204 -9.2540204 0.0053050123 -0.016850483 0.033755315 -0.000989795 -9.2540204 0 783500 -9.2540204 -9.2540204 0.0057270562 -0.0067580599 0.023512902 0.00042632645 -9.2540204 0 783600 -9.2540204 -9.2540204 -1.2507661e-05 0.0034636539 0.0031517632 -0.00665294 -9.2540204 0 783700 -9.2540204 -9.2540204 0.00014637732 0.0035295087 0.0017449232 -0.0048353 -9.2540204 0 783800 -9.2540204 -9.2540204 0.00013842782 0.00035356797 0.0002263063 -0.0001645908 -9.2540204 0 783894 -9.2540204 -9.2540204 -9.3359112e-06 -4.6029251e-05 -3.4618963e-05 5.2640481e-05 -9.2540204 0 Loop time of 1.75843 on 1 procs for 640 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 = -9.25401929034 -9.25402037515 -9.25402037515 Force two-norm initial, final = 0.00399283 2.07723e-07 Force max component initial, final = 0.00387263 1.39729e-07 Final line search alpha, max atom move = 1 1.39729e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.03 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.04 Other | | 0.07016 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783894 -9.2482392 -9.2482392 11.79807 -1.4869905 -0.15109326 37.032293 -9.2482392 0 783900 -9.2486464 -9.2486464 -7.1896112 -9.7737008 -9.4149487 -2.3801842 -9.2486464 0 784000 -9.2488523 -9.2488523 0.1582505 0.053308524 0.26829851 0.15314447 -9.2488523 0 784100 -9.2488526 -9.2488526 -0.016999926 0.00084826799 -0.0037326787 -0.048115368 -9.2488526 0 784190 -9.2488526 -9.2488526 -9.2313889e-07 -0.00062633173 0.00059177352 3.1788793e-05 -9.2488526 0 Loop time of 0.713198 on 1 procs for 296 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24823921151 -9.24885261549 -9.24885261549 Force two-norm initial, final = 0.100462 2.73554e-06 Force max component initial, final = 0.0983007 1.66352e-06 Final line search alpha, max atom move = 1 1.66352e-06 Iterations, force evaluations = 296 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6532 | 0.6532 | 0.6532 | 0.0 | 91.59 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 3.50 Comm | 0.0087466 | 0.0087466 | 0.0087466 | 0.0 | 1.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.04 Other | | 0.02591 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 784190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784190 -9.2440542 -9.2440542 9.9335594 -1.7223127 -0.038770274 31.561761 -9.2440542 0 784200 -9.2444137 -9.2444137 -3.9985213 -1.1527495 -7.8127717 -3.0300427 -9.2444137 0 784300 -9.2445015 -9.2445015 0.25637933 0.08287962 0.40948453 0.27677384 -9.2445015 0 784400 -9.2445029 -9.2445029 -0.14885868 -0.30163325 -0.26284488 0.11790209 -9.2445029 0 784500 -9.2445034 -9.2445034 0.0032355233 0.046951396 -0.037552627 0.0003078012 -9.2445034 0 784600 -9.2445035 -9.2445035 0.036149234 0.018371512 0.066186597 0.023889594 -9.2445035 0 784700 -9.2445035 -9.2445035 0.00054437694 0.00039919501 0.0012054615 2.8474338e-05 -9.2445035 0 784735 -9.2445035 -9.2445035 -0.00017583578 0.00035179577 -0.0004271056 -0.00045219751 -9.2445035 0 Loop time of 1.36157 on 1 procs for 545 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24405416567 -9.24450345545 -9.24450345545 Force two-norm initial, final = 0.0856755 1.90363e-06 Force max component initial, final = 0.0838218 1.20095e-06 Final line search alpha, max atom move = 1 1.20095e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 94.68 Neigh | 0.0066381 | 0.0066381 | 0.0066381 | 0.0 | 0.49 Comm | 0.016131 | 0.016131 | 0.016131 | 0.0 | 1.18 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.05 Other | | 0.04886 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 784735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784735 -9.2406225 -9.2406225 8.1418242 -1.7179171 0.013302717 26.130087 -9.2406225 0 784800 -9.2409241 -9.2409241 -1.1112934 -1.0991819 -0.91750606 -1.3171922 -9.2409241 0 784900 -9.2409333 -9.2409333 0.56227516 0.42292885 0.30979565 0.95410097 -9.2409333 0 785000 -9.2409339 -9.2409339 -0.055928841 -0.019868428 -0.002362499 -0.1455556 -9.2409339 0 785100 -9.240934 -9.240934 -0.015317137 -0.014504367 -0.01190984 -0.019537203 -9.240934 0 785200 -9.240934 -9.240934 0.04498298 0.043688119 0.0096141544 0.081646667 -9.240934 0 785300 -9.240934 -9.240934 -0.0022013004 -0.00028077843 -0.0028027671 -0.0035203557 -9.240934 0 785400 -9.240934 -9.240934 0.0017286295 0.0012092067 -0.00068790961 0.0046645913 -9.240934 0 785500 -9.240934 -9.240934 4.7780002e-05 0.00015389814 0.00015836859 -0.00016892672 -9.240934 0 785600 -9.240934 -9.240934 -4.7496281e-05 -0.00011253117 -4.6598484e-05 1.6640813e-05 -9.240934 0 785700 -9.240934 -9.240934 4.4589986e-05 4.8184145e-05 6.5496662e-05 2.0089152e-05 -9.240934 0 785800 -9.240934 -9.240934 -2.9644228e-05 1.9212877e-05 -4.6547495e-05 -6.1598066e-05 -9.240934 0 785881 -9.240934 -9.240934 4.7977812e-05 5.3194596e-05 5.977135e-05 3.0967491e-05 -9.240934 0 Loop time of 2.9076 on 1 procs for 1146 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24062254854 -9.2409340184 -9.2409340184 Force two-norm initial, final = 0.0709772 2.3336e-07 Force max component initial, final = 0.069427 1.58865e-07 Final line search alpha, max atom move = 1 1.58865e-07 Iterations, force evaluations = 1146 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657 | 2.7657 | 2.7657 | 0.0 | 95.12 Neigh | 0.0072758 | 0.0072758 | 0.0072758 | 0.0 | 0.25 Comm | 0.031923 | 0.031923 | 0.031923 | 0.0 | 1.10 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.04 Other | | 0.1013 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785881 -9.2378979 -9.2378979 6.4468655 -1.5489015 0.032573984 20.856924 -9.2378979 0 785900 -9.238069 -9.238069 -1.1595251 -0.42180465 -1.1155614 -1.9412094 -9.238069 0 786000 -9.2380951 -9.2380951 -0.29637043 -0.5746077 -0.082105151 -0.23239843 -9.2380951 0 786100 -9.2380962 -9.2380962 -0.25093419 -0.15746223 -0.33602815 -0.25931219 -9.2380962 0 786200 -9.2380972 -9.2380972 -0.13173537 -0.089145241 -0.13016169 -0.17589918 -9.2380972 0 786300 -9.2380989 -9.2380989 -0.095451128 -0.13007008 0.0024859063 -0.15876921 -9.2380989 0 786400 -9.238099 -9.238099 0.056482633 0.055883882 0.024481882 0.089082134 -9.238099 0 786500 -9.238099 -9.238099 -0.0084037055 -0.023618256 -0.011812007 0.010219147 -9.238099 0 786600 -9.238099 -9.238099 -9.197131e-05 -0.00090685547 -0.0027371484 0.0033680899 -9.238099 0 786700 -9.238099 -9.238099 0.00072133303 0.00053435869 0.00071880201 0.00091083839 -9.238099 0 786800 -9.238099 -9.238099 -1.8525594e-05 -0.00040542871 4.0759976e-05 0.00030909195 -9.238099 0 786900 -9.238099 -9.238099 -0.00062879621 -0.0010357724 -0.00035927845 -0.00049133778 -9.238099 0 786943 -9.238099 -9.238099 7.7317651e-08 -3.0955514e-06 -4.0773322e-06 7.4048365e-06 -9.238099 0 Loop time of 3.12346 on 1 procs for 1062 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23789788498 -9.23809899948 -9.23809899948 Force two-norm initial, final = 0.0566873 6.47615e-08 Force max component initial, final = 0.0554372 1.9682e-08 Final line search alpha, max atom move = 0.5 9.84098e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9605 | 2.9605 | 2.9605 | 0.0 | 94.78 Neigh | 0.0069842 | 0.0069842 | 0.0069842 | 0.0 | 0.22 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 0.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.04 Other | | 0.1239 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 786943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786943 -9.2358388 -9.2358388 4.8495508 -1.2688436 0.031663023 15.785833 -9.2358388 0 787000 -9.235954 -9.235954 -0.65390492 -0.58349925 -0.75618111 -0.62203438 -9.235954 0 787100 -9.2359557 -9.2359557 -0.0109379 0.0044258205 -0.015363636 -0.021875885 -9.2359557 0 787200 -9.2359558 -9.2359558 0.026559675 -0.021160462 0.02891144 0.071928048 -9.2359558 0 787300 -9.2359558 -9.2359558 -0.00011518651 0.0045860337 -0.0055773904 0.00064579712 -9.2359558 0 787361 -9.2359558 -9.2359558 0.00056615635 0.00056990996 0.00078252999 0.0003460291 -9.2359558 0 Loop time of 1.84408 on 1 procs for 418 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23583882872 -9.23595576421 -9.23595576421 Force two-norm initial, final = 0.0429251 2.94603e-06 Force max component initial, final = 0.0419712 2.08103e-06 Final line search alpha, max atom move = 1 2.08103e-06 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 94.74 Neigh | 0.004451 | 0.004451 | 0.004451 | 0.0 | 0.24 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 0.67 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.00 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.03 Other | | 0.07963 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787361 -9.2344121 -9.2344121 3.341478 -0.9188132 0.02070764 10.92254 -9.2344121 0 787400 -9.2344666 -9.2344666 -1.5883007 -0.58250651 -2.0173356 -2.1650601 -9.2344666 0 787500 -9.234469 -9.234469 -0.0055954653 -0.0011395911 -0.00097393392 -0.014672871 -9.234469 0 787600 -9.234469 -9.234469 0.0017675725 0.0018758739 0.002580182 0.00084666145 -9.234469 0 787700 -9.234469 -9.234469 4.9759064e-05 -6.4856993e-05 -6.2574788e-05 0.00027670897 -9.234469 0 787716 -9.234469 -9.234469 -6.88556e-08 1.2239061e-07 -2.5919186e-07 -6.9765548e-08 -9.234469 0 Loop time of 0.952562 on 1 procs for 355 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23441207146 -9.23446896989 -9.23446896989 Force two-norm initial, final = 0.0297103 5.40444e-08 Force max component initial, final = 0.0290476 1.14307e-08 Final line search alpha, max atom move = 0.5 5.71535e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9066 | 0.9066 | 0.9066 | 0.0 | 95.17 Neigh | 0.0033433 | 0.0033433 | 0.0033433 | 0.0 | 0.35 Comm | 0.010164 | 0.010164 | 0.010164 | 0.0 | 1.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.04 Other | | 0.03201 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 787716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787716 -9.2335938 -9.2335938 1.906558 -0.53200043 0.0024493726 6.2492249 -9.2335938 0 787800 -9.2336128 -9.2336128 0.02941409 -0.007271245 0.049650827 0.045862687 -9.2336128 0 787900 -9.2336128 -9.2336128 0.0063287114 0.0077939757 0.028827858 -0.017635699 -9.2336128 0 788000 -9.2336128 -9.2336128 -0.0035204765 -0.00069383943 -0.0021698018 -0.0076977882 -9.2336128 0 788077 -9.2336128 -9.2336128 -1.4666998e-06 -2.9759059e-06 1.0543049e-06 -2.4784983e-06 -9.2336128 0 Loop time of 0.997642 on 1 procs for 361 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23359384191 -9.23361278047 -9.23361278047 Force two-norm initial, final = 0.0170002 3.02946e-07 Force max component initial, final = 0.0166221 6.06558e-08 Final line search alpha, max atom move = 0.5 3.03279e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92972 | 0.92972 | 0.92972 | 0.0 | 93.19 Neigh | 0.0032048 | 0.0032048 | 0.0032048 | 0.0 | 0.32 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 1.08 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.05344 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 788077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788077 -9.2333704 -9.2333704 0.53051767 -0.13133491 -0.017667291 1.7405552 -9.2333704 0 788100 -9.2333717 -9.2333717 -0.0073619707 0.0065262527 -0.037161209 0.0085490442 -9.2333717 0 788200 -9.2333718 -9.2333718 -0.00037384317 0.00014926332 -0.00012405756 -0.0011467353 -9.2333718 0 788300 -9.2333718 -9.2333718 0.00019292731 0.00018613437 6.6010042e-05 0.00032663752 -9.2333718 0 788400 -9.2333718 -9.2333718 -8.3163032e-06 -6.2610341e-06 -9.987494e-06 -8.7003814e-06 -9.2333718 0 788434 -9.2333718 -9.2333718 -4.3982556e-06 -4.3654398e-06 -4.2860355e-06 -4.5432917e-06 -9.2333718 0 Loop time of 0.779476 on 1 procs for 357 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 = -9.23337035347 -9.2333718486 -9.2333718486 Force two-norm initial, final = 0.00473173 2.04465e-08 Force max component initial, final = 0.00463009 1.20857e-08 Final line search alpha, max atom move = 1 1.20857e-08 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73784 | 0.73784 | 0.73784 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 1.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.04 Other | | 0.03139 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788434 -9.2337382 -9.2337382 -0.80351684 0.26232761 -0.038419851 -2.6344583 -9.2337382 0 788500 -9.2337416 -9.2337416 -0.0015893159 0.0074791052 0.04559727 -0.057844323 -9.2337416 0 788600 -9.2337417 -9.2337417 0.0022049276 -0.0037580627 0.0066905601 0.0036822853 -9.2337417 0 788700 -9.2337417 -9.2337417 -0.0029831975 -0.0022138942 -0.0098879905 0.0031522922 -9.2337417 0 788739 -9.2337417 -9.2337417 -0.00036629358 -0.0003171182 -0.00065592672 -0.00012583581 -9.2337417 0 Loop time of 0.932441 on 1 procs for 305 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23373820616 -9.23374169615 -9.23374169615 Force two-norm initial, final = 0.0071767 2.09898e-06 Force max component initial, final = 0.00700817 1.74483e-06 Final line search alpha, max atom move = 1 1.74483e-06 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87877 | 0.87877 | 0.87877 | 0.0 | 94.24 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Comm | 0.0091188 | 0.0091188 | 0.0091188 | 0.0 | 0.98 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.04 Other | | 0.04333 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788739 -9.2347044 -9.2347044 -2.1115625 0.63059569 -0.058797667 -6.9064855 -9.2347044 0 788800 -9.234728 -9.234728 -0.16825903 0.0087468663 -0.159259 -0.35426494 -9.234728 0 788900 -9.2347286 -9.2347286 -0.086517823 0.0016021235 -0.08636947 -0.17478612 -9.2347286 0 789000 -9.2347287 -9.2347287 -0.067755862 0.0034195967 -0.064076843 -0.14261034 -9.2347287 0 789100 -9.2347288 -9.2347288 0.0080405376 0.045121267 -0.029035867 0.0080362128 -9.2347288 0 789200 -9.2347288 -9.2347288 0.0035824701 0.0047933812 0.0019413451 0.0040126841 -9.2347288 0 789300 -9.2347288 -9.2347288 -0.00059079775 0.0020988663 -0.001907321 -0.0019639386 -9.2347288 0 789400 -9.2347288 -9.2347288 -0.00021929289 -0.00011687472 -0.00053830198 -2.7019776e-06 -9.2347288 0 789423 -9.2347288 -9.2347288 -0.00038536625 -0.0004144226 -0.00029349622 -0.00044817994 -9.2347288 0 Loop time of 1.71959 on 1 procs for 684 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 = -9.23470435736 -9.23472879409 -9.23472879409 Force two-norm initial, final = 0.0187989 1.81901e-06 Force max component initial, final = 0.0183718 1.19219e-06 Final line search alpha, max atom move = 1 1.19219e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6322 | 1.6322 | 1.6322 | 0.0 | 94.92 Neigh | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.15 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 1.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.04 Other | | 0.06392 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789423 -9.236286 -9.236286 -3.4073069 0.9563034 -0.075241385 -11.102983 -9.236286 0 789500 -9.2363495 -9.2363495 0.47761355 0.26341818 0.4994556 0.66996688 -9.2363495 0 789600 -9.2363503 -9.2363503 0.082453341 0.068284701 0.13657463 0.042500694 -9.2363503 0 789700 -9.2363504 -9.2363504 0.0033518725 0.059748532 -0.019085111 -0.030607803 -9.2363504 0 789800 -9.2363504 -9.2363504 -0.0027553966 -0.0058811562 -0.0018997621 -0.00048527161 -9.2363504 0 789900 -9.2363504 -9.2363504 0.018588402 0.021883277 0.0077330455 0.026148884 -9.2363504 0 790000 -9.2363504 -9.2363504 0.0012923745 0.010055989 -0.0028171634 -0.0033617025 -9.2363504 0 790100 -9.2363504 -9.2363504 -0.0015016858 -0.0017852114 -0.00088629076 -0.0018335552 -9.2363504 0 790200 -9.2363504 -9.2363504 0.0010571264 0.00046461734 0.00096116369 0.0017455981 -9.2363504 0 790300 -9.2363504 -9.2363504 -1.2835406e-05 -8.9626234e-06 -9.9264145e-06 -1.961718e-05 -9.2363504 0 790400 -9.2363504 -9.2363504 4.6420957e-07 4.3680741e-07 3.177337e-07 6.380876e-07 -9.2363504 0 790448 -9.2363504 -9.2363504 1.2237744e-11 -1.3808025e-09 2.601071e-08 -2.4593194e-08 -9.2363504 0 Loop time of 2.73158 on 1 procs for 1025 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23628598545 -9.23635041837 -9.23635041837 Force two-norm initial, final = 0.0302075 9.64739e-11 Force max component initial, final = 0.0295315 6.91716e-11 Final line search alpha, max atom move = 1 6.91716e-11 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6007 | 2.6007 | 2.6007 | 0.0 | 95.21 Neigh | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 0.10 Comm | 0.030305 | 0.030305 | 0.030305 | 0.0 | 1.11 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.04 Other | | 0.09653 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790448 -9.2385102 -9.2385102 -4.7033095 1.220784 -0.086034946 -15.244678 -9.2385102 0 790500 -9.2386286 -9.2386286 0.43709285 -0.26226316 -0.63298565 2.2065274 -9.2386286 0 790600 -9.2386336 -9.2386336 -0.055440284 0.16085396 -0.3591778 0.032002988 -9.2386336 0 790700 -9.2386341 -9.2386341 0.055366615 0.080635953 0.022618006 0.062845886 -9.2386341 0 790800 -9.2386341 -9.2386341 0.0015602314 -0.00063451731 -0.00035234969 0.0056675613 -9.2386341 0 790900 -9.2386342 -9.2386342 0.0080410473 0.019890362 -0.0041841089 0.008416889 -9.2386342 0 791000 -9.2386342 -9.2386342 -3.0651784e-05 -2.4717558e-05 -5.6329685e-05 -1.0908109e-05 -9.2386342 0 791100 -9.2386342 -9.2386342 -7.9976743e-06 -1.1443147e-05 -6.0737975e-06 -6.4760786e-06 -9.2386342 0 791154 -9.2386342 -9.2386342 -4.7528498e-10 1.4987947e-08 -5.9473614e-09 -1.0466441e-08 -9.2386342 0 Loop time of 1.67195 on 1 procs for 706 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23851018905 -9.23863416181 -9.23863416181 Force two-norm initial, final = 0.0414547 1.88857e-09 Force max component initial, final = 0.0405402 4.39458e-10 Final line search alpha, max atom move = 0.5 2.19729e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 94.67 Neigh | 0.0049741 | 0.0049741 | 0.0049741 | 0.0 | 0.30 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 1.29 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.06165 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 791154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791154 -9.2414129 -9.2414129 -6.009859 1.4009855 -0.086858484 -19.343704 -9.2414129 0 791200 -9.2415999 -9.2415999 -0.40774097 -0.62638935 -0.49830078 -0.098532778 -9.2415999 0 791300 -9.2416074 -9.2416074 -0.26273914 -0.1476075 -0.56353419 -0.077075719 -9.2416074 0 791400 -9.2416108 -9.2416108 -0.2482048 -0.35392486 -0.19711496 -0.19357457 -9.2416108 0 791500 -9.2416134 -9.2416134 -0.21252625 -0.29882211 -0.045370182 -0.29338646 -9.2416134 0 791600 -9.2416166 -9.2416166 0.0039816542 0.030106205 -0.10516778 0.087006536 -9.2416166 0 791700 -9.2416167 -9.2416167 0.01444182 -0.00022410751 0.038027645 0.0055219242 -9.2416167 0 791800 -9.2416167 -9.2416167 6.1712167e-05 -0.0014245508 0.0058837398 -0.0042740525 -9.2416167 0 791900 -9.2416167 -9.2416167 3.777017e-05 -2.2405241e-05 -5.3978191e-05 0.00018969394 -9.2416167 0 792000 -9.2416167 -9.2416167 8.6087853e-06 4.4699845e-05 0.0001943185 -0.00021319199 -9.2416167 0 792100 -9.2416167 -9.2416167 -1.6683552e-07 -1.3978904e-07 -4.6457582e-07 1.0385832e-07 -9.2416167 0 792200 -9.2416167 -9.2416167 1.7098535e-09 3.9498788e-09 4.9954319e-09 -3.8157503e-09 -9.2416167 0 792221 -9.2416167 -9.2416167 5.7799349e-11 -3.1996131e-10 -1.884102e-10 6.8176955e-10 -9.2416167 0 Loop time of 2.92246 on 1 procs for 1067 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2414128689 -9.24161674243 -9.24161674243 Force two-norm initial, final = 0.0525704 4.64658e-12 Force max component initial, final = 0.0514278 1.81257e-12 Final line search alpha, max atom move = 0.5 9.06283e-13 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 94.31 Neigh | 0.0033114 | 0.0033114 | 0.0033114 | 0.0 | 0.11 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 1.10 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.05 Other | | 0.1293 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792221 -9.2450366 -9.2450366 -7.3310447 1.4700883 -0.069898455 -23.393324 -9.2450366 0 792300 -9.24534 -9.24534 -0.12584524 -0.16891445 -0.1870617 -0.021559587 -9.24534 0 792400 -9.2453412 -9.2453412 -0.033963951 -0.064876258 0.0041135372 -0.041129133 -9.2453412 0 792500 -9.2453414 -9.2453414 -0.035731914 0.0013254436 -0.053276398 -0.055244787 -9.2453414 0 792600 -9.2453414 -9.2453414 0.0030434107 -0.0024976151 0.0086722232 0.002955624 -9.2453414 0 792700 -9.2453414 -9.2453414 0.0031366312 0.0048547237 0.0006651145 0.0038900555 -9.2453414 0 792800 -9.2453414 -9.2453414 0.0022553606 0.0085668006 0.0013380808 -0.0031387997 -9.2453414 0 792900 -9.2453414 -9.2453414 0.00020650719 8.2388886e-05 0.00032425138 0.00021288129 -9.2453414 0 793000 -9.2453414 -9.2453414 -9.49121e-05 -0.00035651128 2.1297877e-05 5.0477101e-05 -9.2453414 0 793051 -9.2453414 -9.2453414 -7.7625541e-06 -1.4822068e-05 -0.00014686244 0.00013839684 -9.2453414 0 Loop time of 3.24431 on 1 procs for 830 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24503658466 -9.24534138382 -9.24534138382 Force two-norm initial, final = 0.0635351 5.55643e-07 Force max component initial, final = 0.0621743 3.90192e-07 Final line search alpha, max atom move = 1 3.90192e-07 Iterations, force evaluations = 830 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0565 | 3.0565 | 3.0565 | 0.0 | 94.21 Neigh | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.68 Comm | 0.04068 | 0.04068 | 0.04068 | 0.0 | 1.25 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.03 Other | | 0.1238 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 793051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793051 -9.2494797 -9.2494797 -7.4572533 3.0645512 0.12250561 -25.558817 -9.2494797 0 793100 -9.2498649 -9.2498649 -0.21718832 0.12536214 -0.41660047 -0.36032661 -9.2498649 0 793200 -9.249877 -9.249877 -0.12604937 -0.38895446 -0.0044873939 0.01529374 -9.249877 0 793300 -9.2498775 -9.2498775 0.13775183 0.085630849 0.10968691 0.21793773 -9.2498775 0 793400 -9.2498776 -9.2498776 0.064096612 0.11594274 0.011107039 0.065240054 -9.2498776 0 793500 -9.2498777 -9.2498777 0.0011174276 -0.0022589408 0.0064030283 -0.00079180465 -9.2498777 0 793600 -9.2498777 -9.2498777 0.0028780759 0.00081988102 0.0080834438 -0.00026909721 -9.2498777 0 793700 -9.2498777 -9.2498777 0.0015348559 -0.0020857173 0.0096259005 -0.0029356155 -9.2498777 0 793800 -9.2498777 -9.2498777 -0.00037341338 -0.00036120004 -0.00038546533 -0.00037357477 -9.2498777 0 793879 -9.2498777 -9.2498777 -0.00012975257 -0.00029257145 -0.0001504662 5.377995e-05 -9.2498777 0 Loop time of 2.63768 on 1 procs for 828 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24947973342 -9.2498776977 -9.2498776977 Force two-norm initial, final = 0.0699057 1.03631e-06 Force max component initial, final = 0.0679032 7.76904e-07 Final line search alpha, max atom move = 1 7.76904e-07 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4439 | 2.4439 | 2.4439 | 0.0 | 92.65 Neigh | 0.0093789 | 0.0093789 | 0.0093789 | 0.0 | 0.36 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 1.62 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.1405 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 793879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793879 -9.2547049 -9.2547049 -9.997163 1.0578142 0.06194893 -31.111252 -9.2547049 0 793900 -9.2552049 -9.2552049 -4.236042 -4.8067169 -4.7179271 -3.183482 -9.2552049 0 794000 -9.255264 -9.255264 0.12427404 -0.16332399 0.44886864 0.087277452 -9.255264 0 794100 -9.2552671 -9.2552671 0.14797207 0.34797791 -0.002875897 0.098814206 -9.2552671 0 794200 -9.2552694 -9.2552694 0.071276924 0.049146042 0.22425521 -0.059570477 -9.2552694 0 794300 -9.2552704 -9.2552704 0.07071006 0.055997097 0.058948773 0.09718431 -9.2552704 0 794400 -9.2552704 -9.2552704 0.0010623837 0.0043841832 0.0044075742 -0.0056046063 -9.2552704 0 794500 -9.2552704 -9.2552704 -0.00069245796 -0.00063424745 -0.0006228668 -0.00082025962 -9.2552704 0 794510 -9.2552704 -9.2552704 0.00033627723 0.00021055906 0.00019589078 0.00060238186 -9.2552704 0 Loop time of 1.74479 on 1 procs for 631 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25470487831 -9.25527043886 -9.25527043886 Force two-norm initial, final = 0.0843745 1.87948e-06 Force max component initial, final = 0.0826208 1.59974e-06 Final line search alpha, max atom move = 1 1.59974e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6017 | 1.6017 | 1.6017 | 0.0 | 91.80 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 0.61 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 1.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.1134 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 794510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794510 -9.2607731 -9.2607731 -11.884392 -0.33202471 0.16862824 -35.489779 -9.2607731 0 794600 -9.2615104 -9.2615104 0.46706296 0.51426493 0.48523078 0.40169317 -9.2615104 0 794700 -9.2615228 -9.2615228 0.046588347 0.10057626 0.03893092 0.00025786233 -9.2615228 0 794800 -9.2615229 -9.2615229 0.087218694 0.051280198 0.09176028 0.11861561 -9.2615229 0 794900 -9.261523 -9.261523 0.00035241452 -0.00090250776 0.0026627498 -0.00070299845 -9.261523 0 795000 -9.261523 -9.261523 -0.0023489698 -0.0020227431 -0.0039309168 -0.0010932496 -9.261523 0 795080 -9.261523 -9.261523 1.772863e-06 2.5931398e-05 -2.1699e-05 1.0861907e-06 -9.261523 0 Loop time of 1.34129 on 1 procs for 570 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26077306991 -9.26152300014 -9.26152300014 Force two-norm initial, final = 0.0961304 1.64598e-07 Force max component initial, final = 0.0941996 6.87825e-08 Final line search alpha, max atom move = 1 6.87825e-08 Iterations, force evaluations = 570 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 93.52 Neigh | 0.0080087 | 0.0080087 | 0.0080087 | 0.0 | 0.60 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 1.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.04 Other | | 0.06256 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 795080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795080 -9.2678261 -9.2678261 -12.553072 -0.6218894 0.76411541 -37.801443 -9.2678261 0 795100 -9.268555 -9.268555 -0.61648613 5.1413572 -3.3234789 -3.6673367 -9.268555 0 795200 -9.2686918 -9.2686918 -0.055141335 -0.34513071 -0.22748018 0.40718688 -9.2686918 0 795300 -9.2686975 -9.2686975 -0.066871999 -0.061002443 -0.098107292 -0.041506261 -9.2686975 0 795400 -9.2686977 -9.2686977 -0.098042196 -0.19031354 -0.09663383 -0.0071792155 -9.2686977 0 795500 -9.2686978 -9.2686978 -0.0071104726 -0.0151871 -0.001690741 -0.0044535772 -9.2686978 0 795600 -9.2686978 -9.2686978 -0.00068604684 0.00026931907 -0.0012905343 -0.0010369253 -9.2686978 0 795630 -9.2686978 -9.2686978 0.00017459475 0.00049267142 -0.00030669105 0.00033780387 -9.2686978 0 Loop time of 1.24367 on 1 procs for 550 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26782612097 -9.26869775316 -9.26869775316 Force two-norm initial, final = 0.102492 2.01e-06 Force max component initial, final = 0.100273 1.30594e-06 Final line search alpha, max atom move = 1 1.30594e-06 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 93.73 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 1.16 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 1.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.04658 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 795630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795630 -9.2755989 -9.2755989 -13.150118 -1.0607598 1.1832541 -39.572849 -9.2755989 0 795700 -9.2765461 -9.2765461 -2.5013009 -5.2521624 0.20927445 -2.4610147 -9.2765461 0 795800 -9.2765656 -9.2765656 -0.047219285 0.38609608 -0.51236075 -0.015393185 -9.2765656 0 795900 -9.2765699 -9.2765699 0.56032849 0.34828437 1.0197035 0.31299758 -9.2765699 0 796000 -9.276574 -9.276574 -0.68295228 -0.91506291 -0.79782877 -0.33596517 -9.276574 0 796100 -9.2765746 -9.2765746 -0.012883025 -0.013934151 -0.027233619 0.0025186956 -9.2765746 0 796200 -9.2765746 -9.2765746 -0.0068126523 -0.015713628 -0.006695839 0.0019715103 -9.2765746 0 796300 -9.2765746 -9.2765746 -0.010516391 0.004394486 -0.022598158 -0.013345501 -9.2765746 0 796400 -9.2765746 -9.2765746 0.0017544457 0.001818873 0.0027330146 0.00071144945 -9.2765746 0 796428 -9.2765746 -9.2765746 -0.00045799782 -0.00063218509 -0.0008104604 6.8652018e-05 -9.2765746 0 Loop time of 2.08586 on 1 procs for 798 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27559893939 -9.27657458559 -9.27657458559 Force two-norm initial, final = 0.107354 2.94241e-06 Force max component initial, final = 0.104906 2.14726e-06 Final line search alpha, max atom move = 1 2.14726e-06 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9069 | 1.9069 | 1.9069 | 0.0 | 91.42 Neigh | 0.013946 | 0.013946 | 0.013946 | 0.0 | 0.67 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 1.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.04 Other | | 0.1249 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 796428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796428 -9.283706 -9.283706 -13.734745 -3.3391253 1.8702664 -39.735376 -9.283706 0 796500 -9.2846977 -9.2846977 0.26007265 0.46787731 0.10350188 0.20883876 -9.2846977 0 796600 -9.2847105 -9.2847105 -0.032925313 -0.01543385 -0.10017074 0.016828645 -9.2847105 0 796700 -9.2847105 -9.2847105 -0.0033818269 0.002447102 0.00018454575 -0.012777128 -9.2847105 0 796800 -9.2847105 -9.2847105 -0.00013638365 0.00044651317 -0.00022334345 -0.00063232068 -9.2847105 0 796900 -9.2847105 -9.2847105 2.1153118e-06 0.00040712605 0.0010651005 -0.0014658807 -9.2847105 0 797000 -9.2847105 -9.2847105 3.9922944e-06 3.4601374e-06 5.435858e-06 3.0808878e-06 -9.2847105 0 797010 -9.2847105 -9.2847105 1.3162971e-05 6.2293129e-06 1.8702218e-05 1.4557383e-05 -9.2847105 0 Loop time of 2.19136 on 1 procs for 582 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28370604561 -9.28471052255 -9.28471052255 Force two-norm initial, final = 0.108208 6.51314e-08 Force max component initial, final = 0.105271 4.95178e-08 Final line search alpha, max atom move = 1 4.95178e-08 Iterations, force evaluations = 582 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0252 | 2.0252 | 2.0252 | 0.0 | 92.42 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.98 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 0.86 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.125 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797010 -9.2915884 -9.2915884 -13.088566 -5.2928529 3.1406306 -37.113477 -9.2915884 0 797100 -9.2924658 -9.2924658 -0.037080202 1.7246004 -0.22415462 -1.6116863 -9.2924658 0 797200 -9.29248 -9.29248 -0.086685418 -0.18055283 -0.095382113 0.015878686 -9.29248 0 797300 -9.2924802 -9.2924802 -0.060954839 -0.055828715 -0.12694727 -8.8532096e-05 -9.2924802 0 797400 -9.2924803 -9.2924803 -0.010622138 0.0066532749 -0.027359527 -0.011160161 -9.2924803 0 797500 -9.2924805 -9.2924805 -0.0052452269 -0.040527296 0.027441633 -0.0026500178 -9.2924805 0 797600 -9.2924805 -9.2924805 0.00218748 0.0075736381 -0.0045621173 0.0035509191 -9.2924805 0 797649 -9.2924805 -9.2924805 -0.00078983166 -0.0010937077 0.0004984145 -0.0017742018 -9.2924805 0 Loop time of 1.62136 on 1 procs for 639 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 = -9.29158841358 -9.29248045805 -9.29248045805 Force two-norm initial, final = 0.101958 5.78187e-06 Force max component initial, final = 0.0982638 4.69811e-06 Final line search alpha, max atom move = 1 4.69811e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 93.46 Neigh | 0.030006 | 0.030006 | 0.030006 | 0.0 | 1.85 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 1.22 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.05536 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797649 -9.2984253 -9.2984253 -11.192969 -7.4096187 4.9332861 -31.102574 -9.2984253 0 797700 -9.2990191 -9.2990191 -0.33337696 -0.38521485 -1.8154775 1.2005614 -9.2990191 0 797800 -9.299043 -9.299043 -0.37245338 0.41063559 -1.1596249 -0.36837083 -9.299043 0 797900 -9.299046 -9.299046 0.03593964 -0.39476695 0.39109955 0.11148632 -9.299046 0 798000 -9.2990478 -9.2990478 -0.089328558 -0.057966813 -0.10363097 -0.10638789 -9.2990478 0 798100 -9.2990488 -9.2990488 0.0076610282 -0.011084771 0.024443512 0.0096243435 -9.2990488 0 798200 -9.2990488 -9.2990488 0.01434521 -0.0045712108 0.032483142 0.015123698 -9.2990488 0 798300 -9.2990488 -9.2990488 -0.010801277 -0.0065876969 -0.01709419 -0.0087219449 -9.2990488 0 798400 -9.2990488 -9.2990488 -3.1631888e-05 -0.00022155147 -0.00017389064 0.00030054644 -9.2990488 0 798500 -9.2990488 -9.2990488 3.5845335e-05 4.5454159e-05 3.1185665e-05 3.0896182e-05 -9.2990488 0 798565 -9.2990488 -9.2990488 9.7210829e-08 -1.0230569e-06 -2.7937608e-07 1.5940654e-06 -9.2990488 0 Loop time of 2.16446 on 1 procs for 916 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29842532345 -9.29904884108 -9.29904884108 Force two-norm initial, final = 0.0875941 5.12351e-09 Force max component initial, final = 0.0823003 4.21857e-09 Final line search alpha, max atom move = 1 4.21857e-09 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0253 | 2.0253 | 2.0253 | 0.0 | 93.57 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 0.57 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 1.24 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.05 Other | | 0.09862 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798565 -9.3032006 -9.3032006 -8.0672374 -9.4095493 6.4461171 -21.23828 -9.3032006 0 798600 -9.3034603 -9.3034603 1.037737 0.23743561 1.6242373 1.251538 -9.3034603 0 798700 -9.3034817 -9.3034817 -0.31452954 -0.58854255 0.25717314 -0.61221921 -9.3034817 0 798800 -9.3034864 -9.3034864 -0.060165828 -0.42876945 -0.03147319 0.27974515 -9.3034864 0 798900 -9.3034881 -9.3034881 0.023727436 0.31059432 -0.21067272 -0.028739287 -9.3034881 0 799000 -9.3034898 -9.3034898 0.1090484 0.10648095 0.10211862 0.11854562 -9.3034898 0 799100 -9.3034898 -9.3034898 0.008919908 0.0317793 0.032319433 -0.037339009 -9.3034898 0 799200 -9.3034898 -9.3034898 -0.0088220962 -0.0050197361 -0.0043754634 -0.017071089 -9.3034898 0 799300 -9.3034898 -9.3034898 0.0030568356 -0.010651046 -0.0083552443 0.028176797 -9.3034898 0 799400 -9.3034898 -9.3034898 -0.00091598854 -0.0014862566 -0.0019641978 0.0007024888 -9.3034898 0 799473 -9.3034898 -9.3034898 -0.00084526363 -0.0013200798 -0.0015385556 0.00032284447 -9.3034898 0 Loop time of 2.38369 on 1 procs for 908 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30320061753 -9.30348984902 -9.30348984902 Force two-norm initial, final = 0.0650456 5.44032e-06 Force max component initial, final = 0.0561735 4.06728e-06 Final line search alpha, max atom move = 1 4.06728e-06 Iterations, force evaluations = 908 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2359 | 2.2359 | 2.2359 | 0.0 | 93.80 Neigh | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 0.39 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 1.57 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.05 Other | | 0.09984 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799473 -9.3052642 -9.3052642 -3.6049549 -10.368294 8.4705712 -8.9171418 -9.3052642 0 799500 -9.3053153 -9.3053153 -0.7223843 0.085010293 0.59654887 -2.848712 -9.3053153 0 799600 -9.305319 -9.305319 -0.028221856 -0.0059928713 -0.048516974 -0.030155724 -9.305319 0 799700 -9.3053191 -9.3053191 -0.052285954 -0.0075585091 -0.084167638 -0.065131716 -9.3053191 0 799800 -9.3053192 -9.3053192 -0.03433065 -0.0040287519 -0.054095966 -0.044867233 -9.3053192 0 799900 -9.3053192 -9.3053192 0.00017921596 0.001748857 -0.0035019828 0.0022907736 -9.3053192 0 800000 -9.3053192 -9.3053192 -1.0953021e-05 2.9862227e-06 -1.5654756e-05 -2.0190529e-05 -9.3053192 0 800100 -9.3053192 -9.3053192 3.6588464e-07 -1.0290291e-07 6.9411286e-07 5.0644398e-07 -9.3053192 0 800179 -9.3053192 -9.3053192 -1.655682e-10 -1.3987749e-10 -1.3129882e-10 -2.255283e-10 -9.3053192 0 Loop time of 1.87434 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30526416146 -9.30531916655 -9.30531916655 Force two-norm initial, final = 0.0428823 8.49471e-11 Force max component initial, final = 0.0274152 2.30045e-11 Final line search alpha, max atom move = 0.5 1.15023e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7757 | 1.7757 | 1.7757 | 0.0 | 94.74 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.04 Comm | 0.02028 | 0.02028 | 0.02028 | 0.0 | 1.08 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.07658 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800179 -9.3047012 -9.3047012 1.1482156 -10.077309 10.486292 3.0356636 -9.3047012 0 800200 -9.3047132 -9.3047132 0.049484985 0.056865258 0.09072936 0.00086033585 -9.3047132 0 800300 -9.3047138 -9.3047138 -0.0077633428 0.024021983 -0.029653694 -0.017658318 -9.3047138 0 800400 -9.3047139 -9.3047139 -0.0040939868 0.0034007982 -0.016478592 0.00079583354 -9.3047139 0 800500 -9.3047139 -9.3047139 0.0060096446 0.0050942769 0.0069512086 0.0059834482 -9.3047139 0 800600 -9.3047139 -9.3047139 7.7655657e-05 0.00054658468 0.00066082102 -0.00097443873 -9.3047139 0 800700 -9.3047139 -9.3047139 0.00012508495 3.3471882e-05 7.4527419e-05 0.00026725554 -9.3047139 0 800800 -9.3047139 -9.3047139 -9.7956319e-05 -7.2804694e-05 -9.6186983e-05 -0.00012487728 -9.3047139 0 800885 -9.3047139 -9.3047139 5.0589732e-09 -4.2348053e-08 6.259398e-08 -5.069008e-09 -9.3047139 0 Loop time of 1.9105 on 1 procs for 706 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30470117807 -9.30471386734 -9.30471386734 Force two-norm initial, final = 0.0393231 1.02893e-08 Force max component initial, final = 0.0277237 2.75872e-09 Final line search alpha, max atom move = 0.5 1.37936e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.04 Other | | 0.07878 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 800885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800885 -9.3023472 -9.3023472 4.7536835 -8.3688989 10.809138 11.820811 -9.3023472 0 800900 -9.3024186 -9.3024186 0.13805549 -0.68183304 -2.5607349 3.6567344 -9.3024186 0 801000 -9.30243 -9.30243 -0.10499434 -0.23030262 0.020091148 -0.10477154 -9.30243 0 801100 -9.3024309 -9.3024309 -0.086197132 -0.051609577 -0.023848265 -0.18313355 -9.3024309 0 801200 -9.3024314 -9.3024314 -0.14565659 -0.10677043 -0.10888408 -0.22131526 -9.3024314 0 801300 -9.3024321 -9.3024321 0.026346445 -0.032332135 0.034657206 0.076714263 -9.3024321 0 801400 -9.3024321 -9.3024321 0.0082438847 -0.012361385 0.041186803 -0.0040937633 -9.3024321 0 801500 -9.3024321 -9.3024321 -0.010174886 -0.017729718 -0.0036073078 -0.0091876318 -9.3024321 0 801600 -9.3024321 -9.3024321 0.00056137279 0.00065363836 0.00078729692 0.0002431831 -9.3024321 0 801628 -9.3024321 -9.3024321 -0.00013461662 -0.00036401157 -0.0005511742 0.00051133591 -9.3024321 0 Loop time of 2.15912 on 1 procs for 743 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30234718928 -9.30243209447 -9.30243209447 Force two-norm initial, final = 0.0483276 2.57229e-06 Force max component initial, final = 0.0312531 1.45718e-06 Final line search alpha, max atom move = 1 1.45718e-06 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0287 | 2.0287 | 2.0287 | 0.0 | 93.96 Neigh | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.10 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.98 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.04 Other | | 0.1062 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801628 -9.2991488 -9.2991488 6.1819003 -7.8182439 10.118503 16.245442 -9.2991488 0 801700 -9.2992925 -9.2992925 -0.12968128 0.066448584 0.51912851 -0.97462093 -9.2992925 0 801800 -9.2992971 -9.2992971 0.33538199 0.41484964 0.014024458 0.57727187 -9.2992971 0 801900 -9.2992985 -9.2992985 -0.01324908 0.050671899 0.088741683 -0.17916082 -9.2992985 0 802000 -9.299299 -9.299299 0.014532671 0.014252873 0.017213623 0.012131518 -9.299299 0 802100 -9.299299 -9.299299 -0.0049749566 -0.005407272 -0.0028602985 -0.0066572992 -9.299299 0 802200 -9.299299 -9.299299 2.6378181e-05 4.0171632e-05 8.5614591e-05 -4.6651681e-05 -9.299299 0 802300 -9.299299 -9.299299 3.4528223e-06 1.266498e-06 -1.7406773e-06 1.0832646e-05 -9.299299 0 802335 -9.299299 -9.299299 5.3252158e-08 2.7024774e-08 9.3658379e-08 3.9073322e-08 -9.299299 0 Loop time of 1.54942 on 1 procs for 707 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 = -9.29914877511 -9.29929904981 -9.29929904981 Force two-norm initial, final = 0.0555591 1.09009e-08 Force max component initial, final = 0.0429581 2.40468e-09 Final line search alpha, max atom move = 0.5 1.20234e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 94.39 Neigh | 0.0053988 | 0.0053988 | 0.0053988 | 0.0 | 0.35 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 1.31 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Other | | 0.06028 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802335 -9.2958428 -9.2958428 6.5382358 -6.2977288 8.7599787 17.152457 -9.2958428 0 802400 -9.2960031 -9.2960031 0.052540594 -0.13950724 -0.068806615 0.36593564 -9.2960031 0 802500 -9.2960049 -9.2960049 0.058493554 0.12039029 0.11101812 -0.055927751 -9.2960049 0 802600 -9.2960052 -9.2960052 0.093668874 0.10531267 0.16129539 0.014398561 -9.2960052 0 802700 -9.2960055 -9.2960055 0.015731677 0.031726977 0.031315181 -0.015847128 -9.2960055 0 802800 -9.2960057 -9.2960057 0.041770469 0.029986794 0.024798554 0.070526059 -9.2960057 0 802900 -9.2960057 -9.2960057 -0.0012921419 -0.0027350746 -0.0020422328 0.00090088179 -9.2960057 0 803000 -9.2960057 -9.2960057 -0.00017924352 -0.00011235997 -0.00014373083 -0.00028163976 -9.2960057 0 803100 -9.2960057 -9.2960057 -0.00012363751 6.2299847e-05 0.00011702391 -0.00055023628 -9.2960057 0 803200 -9.2960057 -9.2960057 -0.00027497953 -0.00037332201 -0.00040972475 -4.1891838e-05 -9.2960057 0 803300 -9.2960057 -9.2960057 6.140397e-05 1.2111337e-05 6.4759758e-06 0.0001656246 -9.2960057 0 803329 -9.2960057 -9.2960057 -3.8101974e-05 -1.8408995e-05 -8.8209144e-06 -8.7076014e-05 -9.2960057 0 Loop time of 2.34715 on 1 procs for 994 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29584277379 -9.29600569071 -9.29600569071 Force two-norm initial, final = 0.05459 2.42216e-07 Force max component initial, final = 0.0453658 2.30292e-07 Final line search alpha, max atom move = 1 2.30292e-07 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2298 | 2.2298 | 2.2298 | 0.0 | 95.00 Neigh | 0.0045645 | 0.0045645 | 0.0045645 | 0.0 | 0.19 Comm | 0.027253 | 0.027253 | 0.027253 | 0.0 | 1.16 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.05 Other | | 0.08421 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803329 -9.2928835 -9.2928835 5.9260123 -4.8156316 7.0604284 15.53324 -9.2928835 0 803400 -9.2930126 -9.2930126 -0.66384499 -0.20997061 -0.24788859 -1.5336758 -9.2930126 0 803500 -9.2930165 -9.2930165 -0.18616312 -0.15142766 -0.20829899 -0.19876272 -9.2930165 0 803600 -9.2930166 -9.2930166 0.0019429005 0.014998689 -0.0068409979 -0.0023289892 -9.2930166 0 803700 -9.2930166 -9.2930166 -0.0012424504 -0.000972909 -0.0013248985 -0.0014295437 -9.2930166 0 803800 -9.2930166 -9.2930166 0.00016731231 0.00027311502 5.0037816e-06 0.00022381812 -9.2930166 0 803886 -9.2930166 -9.2930166 3.2815356e-06 -1.3363846e-05 5.0757164e-05 -2.7548712e-05 -9.2930166 0 Loop time of 1.23797 on 1 procs for 557 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29288351941 -9.29301659724 -9.29301659724 Force two-norm initial, final = 0.0478197 1.5816e-07 Force max component initial, final = 0.0410923 1.34301e-07 Final line search alpha, max atom move = 1 1.34301e-07 Iterations, force evaluations = 557 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 94.61 Neigh | 0.0047524 | 0.0047524 | 0.0047524 | 0.0 | 0.38 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 1.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.05 Other | | 0.04601 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803886 -9.2905416 -9.2905416 4.702812 -3.4049117 5.2138202 12.299527 -9.2905416 0 803900 -9.2906083 -9.2906083 -0.17337513 -0.33831044 0.58900052 -0.77081546 -9.2906083 0 804000 -9.2906244 -9.2906244 0.090074237 0.10169429 0.076434001 0.092094421 -9.2906244 0 804100 -9.2906246 -9.2906246 -0.093874335 -0.12073329 -0.089024561 -0.071865153 -9.2906246 0 804200 -9.2906246 -9.2906246 0.014246507 0.024177128 0.045318147 -0.026755754 -9.2906246 0 804300 -9.2906247 -9.2906247 0.054205894 0.035309962 0.029539382 0.097768339 -9.2906247 0 804400 -9.2906247 -9.2906247 -0.00051402162 0.0010829798 0.0013787236 -0.0040037683 -9.2906247 0 804500 -9.2906247 -9.2906247 -0.00025723057 -0.00058939227 -0.00064816338 0.00046586394 -9.2906247 0 804600 -9.2906247 -9.2906247 0.00035722957 0.00044018934 0.00029829922 0.00033320015 -9.2906247 0 804700 -9.2906247 -9.2906247 -1.2720094e-05 -8.1916316e-05 6.4997897e-05 -2.1241862e-05 -9.2906247 0 804725 -9.2906247 -9.2906247 1.0166392e-05 -7.0905531e-06 2.9123411e-05 8.4663177e-06 -9.2906247 0 Loop time of 2.01284 on 1 procs for 839 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29054161157 -9.29062470411 -9.29062470411 Force two-norm initial, final = 0.037209 8.34721e-08 Force max component initial, final = 0.0325455 7.70729e-08 Final line search alpha, max atom move = 1 7.70729e-08 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 94.10 Neigh | 0.0035372 | 0.0035372 | 0.0035372 | 0.0 | 0.18 Comm | 0.039252 | 0.039252 | 0.039252 | 0.0 | 1.95 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.05 Other | | 0.07467 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804725 -9.2889251 -9.2889251 2.8909668 -2.6260449 3.0619765 8.2369688 -9.2889251 0 804800 -9.2889623 -9.2889623 0.040744042 0.29810137 -0.051823416 -0.12404582 -9.2889623 0 804900 -9.2889625 -9.2889625 0.0024130696 -0.039849579 -0.018264449 0.065353237 -9.2889625 0 805000 -9.2889625 -9.2889625 -0.0031486506 -0.008230885 0.0015703242 -0.0027853911 -9.2889625 0 805100 -9.2889625 -9.2889625 3.5291186e-05 0.0023868906 -0.0017308181 -0.00055019896 -9.2889625 0 805200 -9.2889625 -9.2889625 0.0012913093 0.0012660065 0.0018600564 0.00074786517 -9.2889625 0 805300 -9.2889625 -9.2889625 0.00014193229 2.3209273e-05 0.00047313003 -7.0542422e-05 -9.2889625 0 805305 -9.2889625 -9.2889625 -9.3084236e-05 0.0002796654 -2.6472639e-05 -0.00053244548 -9.2889625 0 Loop time of 1.46336 on 1 procs for 580 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 = -9.28892511168 -9.28896250095 -9.28896250095 Force two-norm initial, final = 0.0247573 1.60449e-06 Force max component initial, final = 0.0217993 1.40909e-06 Final line search alpha, max atom move = 1 1.40909e-06 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 94.10 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.21 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 1.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.06648 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 805305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805305 -9.2881253 -9.2881253 1.2350499 -1.4547621 1.2535449 3.906367 -9.2881253 0 805400 -9.2881337 -9.2881337 0.068229602 0.12060209 -0.039197025 0.12328374 -9.2881337 0 805500 -9.2881337 -9.2881337 0.0039994875 0.0070358006 -0.0079414339 0.012904096 -9.2881337 0 805574 -9.2881337 -9.2881337 0.00015133023 -0.00037713208 0.00051892505 0.00031219772 -9.2881337 0 Loop time of 0.676301 on 1 procs for 269 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28812530534 -9.28813370614 -9.28813370614 Force two-norm initial, final = 0.0117447 2.58316e-06 Force max component initial, final = 0.0103394 1.37355e-06 Final line search alpha, max atom move = 1 1.37355e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6418 | 0.6418 | 0.6418 | 0.0 | 94.90 Neigh | 0.0016847 | 0.0016847 | 0.0016847 | 0.0 | 0.25 Comm | 0.0080492 | 0.0080492 | 0.0080492 | 0.0 | 1.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.05 Other | | 0.02438 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805574 -9.2881348 -9.2881348 -0.11357586 0.15583832 -0.10945343 -0.38711247 -9.2881348 0 805600 -9.2881349 -9.2881349 0.023675594 0.012418052 0.053917225 0.0046915034 -9.2881349 0 805700 -9.2881349 -9.2881349 -0.0053946368 -0.011892712 -0.0020160114 -0.0022751876 -9.2881349 0 805800 -9.2881349 -9.2881349 0.00084938836 0.0043320824 -0.00069993004 -0.0010839872 -9.2881349 0 805900 -9.2881349 -9.2881349 -0.0001277261 7.3240781e-05 -0.00066896043 0.00021254134 -9.2881349 0 806000 -9.2881349 -9.2881349 5.9726705e-05 -0.00017565845 9.3049012e-05 0.00026178955 -9.2881349 0 806047 -9.2881349 -9.2881349 -0.00010267193 -0.0005592586 -4.7965298e-05 0.00029920809 -9.2881349 0 Loop time of 1.26972 on 1 procs for 473 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 = -9.28813483727 -9.28813494675 -9.28813494675 Force two-norm initial, final = 0.00117448 1.68696e-06 Force max component initial, final = 0.00102466 1.48031e-06 Final line search alpha, max atom move = 1 1.48031e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 1.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.04 Other | | 0.07471 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806047 -9.2889549 -9.2889549 -1.420271 1.7346736 -1.435131 -4.5603557 -9.2889549 0 806100 -9.2889669 -9.2889669 -0.085900988 -0.083517391 -0.14854801 -0.025637566 -9.2889669 0 806200 -9.2889672 -9.2889672 -0.0021480107 0.011848713 -0.0074551027 -0.010837643 -9.2889672 0 806300 -9.2889673 -9.2889673 -0.0019721261 0.0068083077 0.0073198526 -0.020044539 -9.2889673 0 806400 -9.2889673 -9.2889673 8.8146476e-06 -0.001274937 0.0013771287 -7.5747825e-05 -9.2889673 0 806500 -9.2889673 -9.2889673 8.9353398e-05 -0.00022836969 0.00029732038 0.0001991095 -9.2889673 0 806600 -9.2889673 -9.2889673 2.1433397e-06 -0.00013377693 0.00010433401 3.5872935e-05 -9.2889673 0 806700 -9.2889673 -9.2889673 3.5141475e-06 -1.213689e-05 -1.7964723e-06 2.4475805e-05 -9.2889673 0 806800 -9.2889673 -9.2889673 5.4361882e-07 1.5077453e-06 1.7013445e-07 -4.702324e-08 -9.2889673 0 806816 -9.2889673 -9.2889673 5.4749735e-07 -9.9760454e-08 2.864722e-07 1.4557803e-06 -9.2889673 0 Loop time of 2.18032 on 1 procs for 769 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28895492509 -9.28896728411 -9.28896728411 Force two-norm initial, final = 0.0137407 5.43639e-09 Force max component initial, final = 0.0120709 3.85341e-09 Final line search alpha, max atom move = 0.5 1.92671e-09 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0692 | 2.0692 | 2.0692 | 0.0 | 94.90 Neigh | 0.0032618 | 0.0032618 | 0.0032618 | 0.0 | 0.15 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 1.71 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.06958 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806816 -9.2905851 -9.2905851 -3.5705548 2.4747609 -3.7988706 -9.3875548 -9.2905851 0 806900 -9.2906332 -9.2906332 -0.27873111 -0.21247307 -0.42811778 -0.19560246 -9.2906332 0 807000 -9.2906333 -9.2906333 -0.0041922853 -0.004186839 -0.0043094298 -0.0040805869 -9.2906333 0 807100 -9.2906333 -9.2906333 -3.3414551e-05 0.00016173012 -1.6369825e-05 -0.00024560395 -9.2906333 0 807179 -9.2906333 -9.2906333 8.2086516e-05 4.8592268e-05 6.7869965e-05 0.00012979731 -9.2906333 0 Loop time of 0.994329 on 1 procs for 363 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29058508183 -9.29063328486 -9.29063328486 Force two-norm initial, final = 0.0280886 5.60077e-07 Force max component initial, final = 0.0248467 3.43551e-07 Final line search alpha, max atom move = 1 3.43551e-07 Iterations, force evaluations = 363 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91428 | 0.91428 | 0.91428 | 0.0 | 91.95 Neigh | 0.0052283 | 0.0052283 | 0.0052283 | 0.0 | 0.53 Comm | 0.027415 | 0.027415 | 0.027415 | 0.0 | 2.76 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Other | | 0.04688 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807179 -9.2930101 -9.2930101 -3.9970424 4.5947997 -5.2250769 -11.36085 -9.2930101 0 807200 -9.2930852 -9.2930852 -0.54234893 -0.54664919 -0.11122743 -0.96917018 -9.2930852 0 807300 -9.2930936 -9.2930936 0.0070542046 0.0097621055 0.0071132297 0.0042872784 -9.2930936 0 807400 -9.2930936 -9.2930936 0.024716028 0.030759938 0.0084632997 0.034924846 -9.2930936 0 807500 -9.2930936 -9.2930936 -0.0095354112 -0.0018763197 -0.0094333724 -0.017296542 -9.2930936 0 807600 -9.2930936 -9.2930936 0.000857034 0.00056042647 0.0011468583 0.00086381723 -9.2930936 0 807700 -9.2930936 -9.2930936 -0.00014039917 -6.8573426e-05 -0.00022919167 -0.00012343241 -9.2930936 0 807800 -9.2930936 -9.2930936 -8.6902444e-09 7.7666064e-07 -1.1790935e-06 3.763621e-07 -9.2930936 0 807831 -9.2930936 -9.2930936 -2.517058e-07 -1.8472008e-07 -3.7698697e-07 -1.9341037e-07 -9.2930936 0 Loop time of 1.87277 on 1 procs for 652 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 = -9.29301006975 -9.29309364966 -9.29309364966 Force two-norm initial, final = 0.0359735 1.55968e-09 Force max component initial, final = 0.0300654 9.97561e-10 Final line search alpha, max atom move = 1 9.97561e-10 Iterations, force evaluations = 652 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7677 | 1.7677 | 1.7677 | 0.0 | 94.39 Neigh | 0.005013 | 0.005013 | 0.005013 | 0.0 | 0.27 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 1.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.04 Other | | 0.0791 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807831 -9.2959782 -9.2959782 -5.5626053 4.6780167 -6.6913409 -14.674492 -9.2959782 0 807900 -9.296108 -9.296108 0.06824475 0.32517538 -0.18237773 0.061936596 -9.296108 0 808000 -9.2961096 -9.2961096 -0.0010540762 0.083752515 0.019319686 -0.10623443 -9.2961096 0 808100 -9.2961101 -9.2961101 0.018946565 -0.0050760708 0.072319576 -0.010403812 -9.2961101 0 808200 -9.2961102 -9.2961102 0.0071490178 0.0074494583 0.0029585261 0.011039069 -9.2961102 0 808300 -9.2961102 -9.2961102 0.0063952959 0.011594687 0.011447184 -0.0038559833 -9.2961102 0 808400 -9.2961102 -9.2961102 3.132194e-06 -1.823462e-05 -8.0365265e-05 0.00010799647 -9.2961102 0 808481 -9.2961102 -9.2961102 -1.8265946e-05 -0.00042376986 -3.2802054e-05 0.00040177408 -9.2961102 0 Loop time of 2.05842 on 1 procs for 650 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 = -9.29597815218 -9.29611023489 -9.29611023489 Force two-norm initial, final = 0.0452935 1.56073e-06 Force max component initial, final = 0.0388287 1.12094e-06 Final line search alpha, max atom move = 1 1.12094e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9758 | 1.9758 | 1.9758 | 0.0 | 95.99 Neigh | 0.005549 | 0.005549 | 0.005549 | 0.0 | 0.27 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.05749 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808481 -9.2992303 -9.2992303 -6.5722274 4.9166937 -8.1261797 -16.507196 -9.2992303 0 808500 -9.2993703 -9.2993703 0.36059107 0.43463227 0.21897618 0.42816474 -9.2993703 0 808600 -9.2993911 -9.2993911 0.15704513 0.049887833 0.15499229 0.26625526 -9.2993911 0 808700 -9.2993918 -9.2993918 -0.02657851 -0.00098949697 -0.043216335 -0.035529697 -9.2993918 0 808800 -9.2993918 -9.2993918 -0.0024911747 -0.0046225739 -0.00066747911 -0.002183471 -9.2993918 0 808900 -9.2993918 -9.2993918 0.00025674281 0.00035699394 0.00065518956 -0.00024195505 -9.2993918 0 809000 -9.2993918 -9.2993918 -1.0785342e-05 -6.6209614e-05 -9.9588408e-05 0.00013344199 -9.2993918 0 809100 -9.2993918 -9.2993918 -3.446643e-07 1.7658401e-07 1.732341e-07 -1.383811e-06 -9.2993918 0 809133 -9.2993918 -9.2993918 -2.5295816e-08 -8.3085401e-08 -8.2595417e-08 8.9793368e-08 -9.2993918 0 Loop time of 2.83442 on 1 procs for 652 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29923034552 -9.2993918187 -9.2993918187 Force two-norm initial, final = 0.0512797 8.69162e-10 Force max component initial, final = 0.0436689 2.37554e-10 Final line search alpha, max atom move = 1 2.37554e-10 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6714 | 2.6714 | 2.6714 | 0.0 | 94.25 Neigh | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 0.29 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 1.25 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.03 Other | | 0.1182 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 809133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809133 -9.3022583 -9.3022583 -5.4238332 7.3987245 -9.3496644 -14.32056 -9.3022583 0 809200 -9.3023868 -9.3023868 -0.53567815 -0.72469885 0.075462443 -0.95779803 -9.3023868 0 809300 -9.302389 -9.302389 -0.096676108 -0.063826784 -0.17877253 -0.047429007 -9.302389 0 809400 -9.3023891 -9.3023891 -0.054279538 -0.059150148 -0.070467376 -0.033221088 -9.3023891 0 809500 -9.3023892 -9.3023892 -0.012266117 -0.011328991 -0.006925706 -0.018543653 -9.3023892 0 809600 -9.3023893 -9.3023893 -0.007907408 -0.0086724094 -0.010972268 -0.004077547 -9.3023893 0 809700 -9.3023893 -9.3023893 -2.9173281e-06 -2.9144766e-05 4.8925326e-05 -2.8532544e-05 -9.3023893 0 809800 -9.3023893 -9.3023893 4.6241055e-08 2.0450279e-07 -2.8944556e-08 -3.683507e-08 -9.3023893 0 809801 -9.3023893 -9.3023893 -7.3151118e-07 -4.7667379e-07 -6.8519474e-07 -1.032665e-06 -9.3023893 0 Loop time of 2.20775 on 1 procs for 668 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 = -9.30225826064 -9.30238925111 -9.30238925111 Force two-norm initial, final = 0.050042 3.54941e-09 Force max component initial, final = 0.0378751 2.73135e-09 Final line search alpha, max atom move = 1 2.73135e-09 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0912 | 2.0912 | 2.0912 | 0.0 | 94.72 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 1.78 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.84 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.03 Other | | 0.05772 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 809801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809801 -9.3043017 -9.3043017 -3.9081814 8.0036376 -10.097845 -9.6303371 -9.3043017 0 809900 -9.3043643 -9.3043643 -0.0036454498 -0.00076480643 -0.0054924754 -0.0046790676 -9.3043643 0 810000 -9.3043643 -9.3043643 -0.0020106159 0.0010123071 0.0018513068 -0.0088954617 -9.3043643 0 810100 -9.3043643 -9.3043643 -0.002001951 -0.0064800718 -0.0098357204 0.010309939 -9.3043643 0 810200 -9.3043643 -9.3043643 -0.00013518752 -0.00038320258 -0.0007881083 0.00076574832 -9.3043643 0 810292 -9.3043643 -9.3043643 2.0529282e-05 1.7808233e-05 2.2291137e-05 2.1488477e-05 -9.3043643 0 Loop time of 1.07278 on 1 procs for 491 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30430169871 -9.30436434093 -9.30436434093 Force two-norm initial, final = 0.0429406 1.03058e-07 Force max component initial, final = 0.0267016 5.89489e-08 Final line search alpha, max atom move = 1 5.89489e-08 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99861 | 0.99861 | 0.99861 | 0.0 | 93.09 Neigh | 0.0033901 | 0.0033901 | 0.0033901 | 0.0 | 0.32 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 1.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.05 Other | | 0.05688 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810292 -9.3044687 -9.3044687 -0.19224971 10.058727 -10.122336 -0.51313978 -9.3044687 0 810300 -9.304476 -9.304476 -0.057029728 -0.079717717 -0.0050102927 -0.086361174 -9.304476 0 810400 -9.3044761 -9.3044761 0.00043262322 0.0010350595 -4.7899482e-06 0.0002676001 -9.3044761 0 810500 -9.3044761 -9.3044761 -2.9654712e-05 -9.7508201e-05 -7.6331009e-05 8.4875073e-05 -9.3044761 0 810600 -9.3044761 -9.3044761 1.8924268e-07 -1.3624695e-06 2.1751196e-06 -2.4492204e-07 -9.3044761 0 810647 -9.3044761 -9.3044761 -1.4993533e-09 -1.1170963e-09 -4.9160184e-09 1.5350548e-09 -9.3044761 0 Loop time of 0.755528 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 = -9.30446872006 -9.30447605802 -9.30447605802 Force two-norm initial, final = 0.0377551 1.16286e-09 Force max component initial, final = 0.0267627 2.39605e-10 Final line search alpha, max atom move = 0.5 1.19802e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71411 | 0.71411 | 0.71411 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009722 | 0.009722 | 0.009722 | 0.0 | 1.29 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.05 Other | | 0.03121 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810647 -9.3019706 -9.3019706 4.9477646 10.913698 -8.6090506 12.538646 -9.3019706 0 810700 -9.3020631 -9.3020631 0.0096701328 -1.1295493 1.4020351 -0.24347539 -9.3020631 0 810800 -9.3020655 -9.3020655 -0.0034358244 -0.15339405 0.041200485 0.10188609 -9.3020655 0 810900 -9.3020657 -9.3020657 -0.026705254 0.069033704 0.076724731 -0.2258742 -9.3020657 0 811000 -9.3020659 -9.3020659 0.019799945 0.22483101 -0.28014647 0.11471529 -9.3020659 0 811100 -9.302066 -9.302066 0.00085011684 0.0049028947 0.011777671 -0.014130215 -9.302066 0 811200 -9.302066 -9.302066 0.00059934617 -0.00019458824 -4.1268174e-05 0.0020338949 -9.302066 0 811300 -9.302066 -9.302066 -0.0004901223 -0.00050962912 -0.00058857335 -0.00037216443 -9.302066 0 811356 -9.302066 -9.302066 8.6677798e-08 -8.7361157e-09 4.3864311e-06 -4.1176616e-06 -9.302066 0 Loop time of 1.83617 on 1 procs for 709 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30197057237 -9.30206602012 -9.30206602012 Force two-norm initial, final = 0.050088 1.09912e-07 Force max component initial, final = 0.033151 2.36176e-08 Final line search alpha, max atom move = 0.5 1.18088e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 93.78 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.15 Comm | 0.044457 | 0.044457 | 0.044457 | 0.0 | 2.42 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.06615 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811356 -9.2967135 -9.2967135 10.224275 10.480243 -6.9430604 27.135642 -9.2967135 0 811400 -9.2970916 -9.2970916 -0.01745159 -0.30943479 -0.04462529 0.30170531 -9.2970916 0 811500 -9.2971103 -9.2971103 -0.14998226 -0.32118157 -0.036540391 -0.092224803 -9.2971103 0 811600 -9.2971111 -9.2971111 -0.016749214 -0.073886559 0.17307787 -0.14943895 -9.2971111 0 811700 -9.2971114 -9.2971114 0.02013517 0.12353869 0.014509387 -0.07764257 -9.2971114 0 811800 -9.2971115 -9.2971115 0.010186047 0.010499782 0.011690143 0.0083682152 -9.2971115 0 811900 -9.2971115 -9.2971115 -0.00027114963 -0.00057197334 -0.00021607101 -2.5404544e-05 -9.2971115 0 811984 -9.2971115 -9.2971115 -0.00010697855 -0.00025177919 -9.9509595e-05 3.0353135e-05 -9.2971115 0 Loop time of 1.789 on 1 procs for 628 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 = -9.29671349947 -9.29711151345 -9.29711151345 Force two-norm initial, final = 0.0807968 8.65442e-07 Force max component initial, final = 0.0717558 6.65946e-07 Final line search alpha, max atom move = 1 6.65946e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 94.39 Neigh | 0.027288 | 0.027288 | 0.027288 | 0.0 | 1.53 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 1.03 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.05382 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 811984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811984 -9.2894274 -9.2894274 14.911886 9.6808939 -5.5082321 40.562996 -9.2894274 0 812000 -9.2901167 -9.2901167 -1.384058 -3.0030599 2.4274739 -3.5765882 -9.2901167 0 812100 -9.2902393 -9.2902393 0.13263355 0.18355181 0.033705576 0.18064326 -9.2902393 0 812200 -9.29024 -9.29024 -0.0089997379 -0.01029032 0.026812111 -0.043521004 -9.29024 0 812300 -9.2902402 -9.2902402 -0.0093535638 -0.040400793 -0.018081086 0.030421187 -9.2902402 0 812400 -9.2902403 -9.2902403 -0.029218513 -0.047140924 -0.024008241 -0.016506374 -9.2902403 0 812500 -9.2902403 -9.2902403 -0.001098524 0.0047248849 -0.013490401 0.0054699443 -9.2902403 0 812600 -9.2902403 -9.2902403 9.851029e-05 -0.00022261713 0.00020548077 0.00031266723 -9.2902403 0 812649 -9.2902403 -9.2902403 0.00012144112 0.00014753278 0.00032552809 -0.00010873751 -9.2902403 0 Loop time of 2.91208 on 1 procs for 665 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28942737972 -9.29024034181 -9.29024034181 Force two-norm initial, final = 0.113852 1.17998e-06 Force max component initial, final = 0.107298 8.61622e-07 Final line search alpha, max atom move = 1 8.61622e-07 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7068 | 2.7068 | 2.7068 | 0.0 | 92.95 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 0.49 Comm | 0.066096 | 0.066096 | 0.066096 | 0.0 | 2.27 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.03 Other | | 0.1237 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812649 -9.281291 -9.281291 16.804218 6.2453909 -3.6129379 47.7802 -9.281291 0 812700 -9.2823386 -9.2823386 -0.91655658 -1.0911966 -0.29672901 -1.3617442 -9.2823386 0 812800 -9.2823816 -9.2823816 -0.0197339 0.44169196 -0.32908706 -0.1718066 -9.2823816 0 812900 -9.2823824 -9.2823824 -0.073618813 -0.091758647 -0.087580205 -0.041517587 -9.2823824 0 813000 -9.2823826 -9.2823826 0.012026191 0.010528939 -0.0057005632 0.031250196 -9.2823826 0 813100 -9.2823827 -9.2823827 -0.016635354 -0.026725896 -0.0073857718 -0.015794395 -9.2823827 0 813200 -9.2823827 -9.2823827 0.0030503062 4.6023497e-05 0.0066054592 0.002499436 -9.2823827 0 813300 -9.2823827 -9.2823827 -0.0011689144 -0.0021371115 -0.00039049586 -0.00097913598 -9.2823827 0 813355 -9.2823827 -9.2823827 -4.3391401e-07 -5.2459334e-07 -1.890275e-07 -5.881212e-07 -9.2823827 0 Loop time of 2.93144 on 1 procs for 706 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28129096667 -9.28238268456 -9.28238268456 Force two-norm initial, final = 0.131007 9.00819e-08 Force max component initial, final = 0.126452 1.86039e-08 Final line search alpha, max atom move = 0.5 9.30194e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6886 | 2.6886 | 2.6886 | 0.0 | 91.72 Neigh | 0.010028 | 0.010028 | 0.010028 | 0.0 | 0.34 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.73 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.03 Other | | 0.2102 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 813355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813355 -9.273149 -9.273149 18.787381 4.5033637 -0.83810985 52.696888 -9.273149 0 813400 -9.2743314 -9.2743314 -1.0095252 -5.4086434 2.1410389 0.23902882 -9.2743314 0 813500 -9.2743895 -9.2743895 -0.10633169 -0.036317461 -0.078810715 -0.20386688 -9.2743895 0 813600 -9.2743896 -9.2743896 -0.041614847 0.0061251525 -0.015321446 -0.11564825 -9.2743896 0 813700 -9.2743898 -9.2743898 -0.01933957 0.037237446 0.017748631 -0.11300479 -9.2743898 0 813800 -9.2743898 -9.2743898 0.052874324 0.10500573 0.030645191 0.022972048 -9.2743898 0 813900 -9.2743898 -9.2743898 0.0099090856 0.018692891 0.012870565 -0.0018361991 -9.2743898 0 814000 -9.2743898 -9.2743898 0.0065956586 0.0016490448 0.012922446 0.0052154851 -9.2743898 0 814063 -9.2743899 -9.2743899 -1.6927646e-06 1.3401541e-05 -9.9911225e-06 -8.488712e-06 -9.2743899 0 Loop time of 1.83099 on 1 procs for 708 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 = -9.27314898633 -9.27438985001 -9.27438985001 Force two-norm initial, final = 0.143263 2.93414e-07 Force max component initial, final = 0.139544 5.60813e-08 Final line search alpha, max atom move = 1 5.60813e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6931 | 1.6931 | 1.6931 | 0.0 | 92.47 Neigh | 0.0325 | 0.0325 | 0.0325 | 0.0 | 1.77 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 1.21 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.08223 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 814063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814063 -9.2656746 -9.2656746 15.571731 -0.27711911 -1.8712943 48.863606 -9.2656746 0 814100 -9.2666932 -9.2666932 -0.39850016 -1.0220095 0.048189895 -0.22168089 -9.2666932 0 814200 -9.2667811 -9.2667811 0.011587781 0.024068721 0.014041831 -0.0033472098 -9.2667811 0 814300 -9.2667817 -9.2667817 -0.029910904 0.10889414 -0.14215265 -0.056474206 -9.2667817 0 814400 -9.2667819 -9.2667819 -0.0089906544 0.080025098 -0.086472697 -0.020524364 -9.2667819 0 814500 -9.266782 -9.266782 -0.021200158 0.00085499711 -0.026481614 -0.037973857 -9.266782 0 814600 -9.266782 -9.266782 -0.00061277802 0.001618379 -0.0054843876 0.0020276746 -9.266782 0 814700 -9.266782 -9.266782 0.0058992998 0.0084479697 0.0043669965 0.0048829331 -9.266782 0 814800 -9.266782 -9.266782 0.00028593288 -0.0009975662 0.0001497745 0.0017055903 -9.266782 0 814846 -9.266782 -9.266782 0.0006009161 0.00025960526 0.00065657797 0.00088656508 -9.266782 0 Loop time of 2.28329 on 1 procs for 783 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26567457417 -9.26678196657 -9.26678196657 Force two-norm initial, final = 0.132665 4.34287e-06 Force max component initial, final = 0.12948 2.34907e-06 Final line search alpha, max atom move = 1 2.34907e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1594 | 2.1594 | 2.1594 | 0.0 | 94.57 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 1.21 Comm | 0.023785 | 0.023785 | 0.023785 | 0.0 | 1.04 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.04 Other | | 0.07139 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 814846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814846 -9.2590019 -9.2590019 14.42789 -0.36317043 -1.3885772 45.035417 -9.2590019 0 814900 -9.25991 -9.25991 0.53134362 -2.3206152 -2.7085902 6.6232362 -9.25991 0 815000 -9.2599333 -9.2599333 0.023423737 0.34944021 -0.11350688 -0.16566212 -9.2599333 0 815100 -9.2599402 -9.2599402 -0.12129677 0.14218592 -0.6006109 0.094534656 -9.2599402 0 815200 -9.2599438 -9.2599438 -0.28760675 -0.28961011 -0.30878803 -0.2644221 -9.2599438 0 815300 -9.2599461 -9.2599461 0.11018032 0.11670884 0.13097833 0.082853785 -9.2599461 0 815400 -9.2599461 -9.2599461 -0.01629234 0.0067059989 -0.034116543 -0.021466476 -9.2599461 0 815500 -9.2599461 -9.2599461 -0.0067923526 -0.0074361809 -0.0091693555 -0.0037715214 -9.2599461 0 815600 -9.2599461 -9.2599461 -0.001612994 -0.0022821516 -0.0010505758 -0.0015062545 -9.2599461 0 815658 -9.2599461 -9.2599461 3.6929604e-05 -1.4078535e-05 7.8517942e-05 4.6349404e-05 -9.2599461 0 Loop time of 2.06175 on 1 procs for 812 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25900185552 -9.25994614958 -9.25994614958 Force two-norm initial, final = 0.122312 2.5693e-07 Force max component initial, final = 0.11941 2.08301e-07 Final line search alpha, max atom move = 1 2.08301e-07 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 94.68 Neigh | 0.0096819 | 0.0096819 | 0.0096819 | 0.0 | 0.47 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 1.18 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.05 Other | | 0.07459 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 815658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815658 -9.2531781 -9.2531781 12.989089 -1.583706 -0.66476106 41.215733 -9.2531781 0 815700 -9.2539049 -9.2539049 2.4503828 0.80315273 5.121621 1.4263746 -9.2539049 0 815800 -9.2539513 -9.2539513 -0.026693914 0.071590506 -0.18902761 0.037355365 -9.2539513 0 815900 -9.2539518 -9.2539518 0.027217561 0.019104986 0.054076797 0.0084708998 -9.2539518 0 816000 -9.2539519 -9.2539519 0.0086840133 0.0022266942 0.019561814 0.0042635316 -9.2539519 0 816100 -9.253952 -9.253952 0.0021414772 0.0048054004 -0.0044052756 0.0060243066 -9.253952 0 816200 -9.253952 -9.253952 0.00071886998 0.0017962395 -0.00093537599 0.0012957464 -9.253952 0 816300 -9.253952 -9.253952 0.00017131552 0.00025324883 0.00012153359 0.00013916415 -9.253952 0 816313 -9.253952 -9.253952 -2.4157278e-05 -6.7856427e-06 -6.6592226e-05 9.0603405e-07 -9.253952 0 Loop time of 1.79102 on 1 procs for 655 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25317806276 -9.25395200049 -9.25395200049 Force two-norm initial, final = 0.111901 2.30197e-07 Force max component initial, final = 0.109347 1.76757e-07 Final line search alpha, max atom move = 1 1.76757e-07 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 93.42 Neigh | 0.010479 | 0.010479 | 0.010479 | 0.0 | 0.59 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 1.12 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.05 Other | | 0.08636 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 816313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816313 -9.2539537 -9.2539537 -0.0034601845 -0.00081216962 0.0012403423 -0.010808726 -9.2539537 0 816400 -9.2539537 -9.2539537 0.00010864815 1.3454249e-05 0.0004458228 -0.0001333326 -9.2539537 0 816500 -9.2539537 -9.2539537 1.3898575e-05 3.699148e-05 4.3249687e-05 -3.8545443e-05 -9.2539537 0 816582 -9.2539537 -9.2539537 4.6414037e-05 7.7819244e-05 2.7655318e-05 3.376755e-05 -9.2539537 0 Loop time of 0.606762 on 1 procs for 269 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25395368282 -9.25395368288 -9.25395368288 Force two-norm initial, final = 2.95516e-05 2.40598e-07 Force max component initial, final = 2.86915e-05 2.06569e-07 Final line search alpha, max atom move = 1 2.06569e-07 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57517 | 0.57517 | 0.57517 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074062 | 0.0074062 | 0.0074062 | 0.0 | 1.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.05 Other | | 0.02385 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816582 -9.2481849 -9.2481849 11.775001 -1.4916359 -0.1489373 36.965577 -9.2481849 0 816600 -9.2487057 -9.2487057 1.1457164 1.7182859 0.58108769 1.1377755 -9.2487057 0 816700 -9.2487952 -9.2487952 -0.15889224 0.063584079 -0.47700196 -0.063258842 -9.2487952 0 816800 -9.2487959 -9.2487959 -0.059692129 0.052991406 -0.12244281 -0.10962499 -9.2487959 0 816900 -9.248796 -9.248796 0.024146736 -0.067497367 0.12443067 0.015506906 -9.248796 0 817000 -9.2487961 -9.2487961 0.031455615 0.045302618 0.065576454 -0.016512226 -9.2487961 0 817100 -9.2487961 -9.2487961 0.0052190911 0.0061677015 0.019079336 -0.0095897642 -9.2487961 0 817200 -9.2487961 -9.2487961 0.00089432173 0.015030501 0.01392914 -0.026276675 -9.2487961 0 817300 -9.2487961 -9.2487961 0.00080800021 0.0019038606 -0.00031141037 0.00083155036 -9.2487961 0 817400 -9.2487961 -9.2487961 -0.00044553781 -0.00082244074 0.00019863301 -0.0007128057 -9.2487961 0 817438 -9.2487961 -9.2487961 -0.00055474006 -0.0003542729 -0.00073189485 -0.00057805242 -9.2487961 0 Loop time of 2.19774 on 1 procs for 856 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24818485636 -9.24879610414 -9.24879610414 Force two-norm initial, final = 0.100282 2.70152e-06 Force max component initial, final = 0.0981242 1.94367e-06 Final line search alpha, max atom move = 1 1.94367e-06 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0652 | 2.0652 | 2.0652 | 0.0 | 93.97 Neigh | 0.010573 | 0.010573 | 0.010573 | 0.0 | 0.48 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 1.14 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.09561 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 817438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817438 -9.2440093 -9.2440093 9.9105319 -1.7233558 -0.038957363 31.493909 -9.2440093 0 817500 -9.244448 -9.244448 -1.0063486 -1.2802776 -1.5564731 -0.18229531 -9.244448 0 817600 -9.2444561 -9.2444561 0.047388306 0.030933498 -0.065619578 0.176851 -9.2444561 0 817700 -9.2444565 -9.2444565 -0.064012877 -0.17646526 -0.0487102 0.03313683 -9.2444565 0 817800 -9.2444567 -9.2444567 -0.0030776239 0.041392992 -0.031210577 -0.019415287 -9.2444567 0 817900 -9.2444567 -9.2444567 0.0054479376 0.01964612 0.0044175264 -0.0077198333 -9.2444567 0 818000 -9.2444567 -9.2444567 0.0001841641 0.011517566 -0.0047618135 -0.00620326 -9.2444567 0 818024 -9.2444567 -9.2444567 0.00047802518 0.0010608925 0.00033976955 3.3413467e-05 -9.2444567 0 Loop time of 1.31356 on 1 procs for 586 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24400930071 -9.24445672763 -9.24445672763 Force two-norm initial, final = 0.085492 3.56391e-06 Force max component initial, final = 0.083642 2.81892e-06 Final line search alpha, max atom move = 1 2.81892e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 94.58 Neigh | 0.0062294 | 0.0062294 | 0.0062294 | 0.0 | 0.47 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 1.22 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.05 Other | | 0.04817 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 818024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818024 -9.2405867 -9.2405867 8.1209594 -1.7160269 0.014628296 26.064277 -9.2405867 0 818100 -9.2408937 -9.2408937 0.35371385 0.34086517 0.4745045 0.24577187 -9.2408937 0 818200 -9.2408965 -9.2408965 0.044205814 0.078568661 0.033256517 0.020792264 -9.2408965 0 818300 -9.2408965 -9.2408965 -0.014048953 -0.030204668 -0.011709981 -0.00023221112 -9.2408965 0 818400 -9.2408965 -9.2408965 -2.4498112e-05 -0.00067028358 0.00039770803 0.00019908122 -9.2408965 0 818500 -9.2408965 -9.2408965 -2.9285408e-05 7.5570841e-05 -0.00023110107 6.7674005e-05 -9.2408965 0 818525 -9.2408965 -9.2408965 6.8060409e-05 0.00047114228 -0.00050200992 0.00023504887 -9.2408965 0 Loop time of 1.24334 on 1 procs for 501 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24058667436 -9.24089652884 -9.24089652884 Force two-norm initial, final = 0.0707989 2.27089e-06 Force max component initial, final = 0.0692525 1.33428e-06 Final line search alpha, max atom move = 1 1.33428e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 93.95 Neigh | 0.0034199 | 0.0034199 | 0.0034199 | 0.0 | 0.28 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 1.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.04 Other | | 0.05778 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 818525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818525 -9.2378702 -9.2378702 6.4268177 -1.5456923 0.032220418 20.793925 -9.2378702 0 818600 -9.2380685 -9.2380685 0.075182005 0.0053960105 0.75819772 -0.53804771 -9.2380685 0 818700 -9.2380702 -9.2380702 -0.0078581491 0.018994818 0.0021451545 -0.04471442 -9.2380702 0 818800 -9.2380702 -9.2380702 0.0048685888 0.017982154 -0.0050932936 0.0017169063 -9.2380702 0 818900 -9.2380702 -9.2380702 0.00038623275 -0.00057873817 -0.00079272145 0.0025301579 -9.2380702 0 818950 -9.2380702 -9.2380702 -0.00020820523 -0.00015595805 -0.00023944718 -0.00022921047 -9.2380702 0 Loop time of 1.326 on 1 procs for 425 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23787024495 -9.23807019886 -9.23807019886 Force two-norm initial, final = 0.0565163 1.11519e-06 Force max component initial, final = 0.0552699 6.36622e-07 Final line search alpha, max atom move = 1 6.36622e-07 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 92.18 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 1.46 Comm | 0.029517 | 0.029517 | 0.029517 | 0.0 | 2.23 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.04 Other | | 0.05423 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 818950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818950 -9.2358191 -9.2358191 4.8303795 -1.2650993 0.03142768 15.72481 -9.2358191 0 819000 -9.2359322 -9.2359322 0.014157327 0.17167683 0.45257953 -0.58178438 -9.2359322 0 819100 -9.2359349 -9.2359349 0.031022436 0.045443262 0.025091358 0.022532688 -9.2359349 0 819200 -9.2359351 -9.2359351 0.016470803 -0.0039329455 0.044850523 0.0084948317 -9.2359351 0 819300 -9.2359352 -9.2359352 0.0070735228 -0.0092391761 0.014938324 0.01552142 -9.2359352 0 819400 -9.2359352 -9.2359352 -0.00014287768 0.0010724783 -0.00016483871 -0.0013362726 -9.2359352 0 819500 -9.2359352 -9.2359352 -0.00049711053 -0.00023371668 -0.0024352137 0.0011775988 -9.2359352 0 819600 -9.2359352 -9.2359352 3.1156219e-05 6.1259113e-05 1.9855066e-05 1.2354479e-05 -9.2359352 0 819656 -9.2359352 -9.2359352 -2.7047644e-08 -2.7697409e-08 4.4072428e-08 -9.7517949e-08 -9.2359352 0 Loop time of 2.11756 on 1 procs for 706 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 = -9.23581911773 -9.23593517491 -9.23593517491 Force two-norm initial, final = 0.0427594 1.38095e-08 Force max component initial, final = 0.0418091 2.77225e-09 Final line search alpha, max atom move = 0.5 1.38613e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0278 | 2.0278 | 2.0278 | 0.0 | 95.76 Neigh | 0.0063658 | 0.0063658 | 0.0063658 | 0.0 | 0.30 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 0.96 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.04 Other | | 0.06199 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819656 -9.2343999 -9.2343999 3.3229153 -0.91482483 0.019800198 10.863771 -9.2343999 0 819700 -9.2344539 -9.2344539 0.1823549 0.26904809 0.24188729 0.036129328 -9.2344539 0 819800 -9.2344562 -9.2344562 -0.024976114 -0.04203506 -0.0093520333 -0.023541248 -9.2344562 0 819900 -9.2344562 -9.2344562 -0.0060683767 0.0067635354 -0.0077267644 -0.017241901 -9.2344562 0 820000 -9.2344562 -9.2344562 -0.0033023192 -0.012405329 -0.004080733 0.0065791043 -9.2344562 0 820100 -9.2344562 -9.2344562 0.0012999721 0.0027664631 0.0024590341 -0.001325581 -9.2344562 0 820200 -9.2344562 -9.2344562 -0.00013954257 0.00064828493 0.0013292713 -0.0023961839 -9.2344562 0 820295 -9.2344562 -9.2344562 -0.00020644336 -0.00049582062 -0.0007739547 0.00065044522 -9.2344562 0 Loop time of 1.48129 on 1 procs for 639 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23439993544 -9.23445622256 -9.23445622256 Force two-norm initial, final = 0.0295506 3.01029e-06 Force max component initial, final = 0.0288914 2.05858e-06 Final line search alpha, max atom move = 1 2.05858e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4061 | 1.4061 | 1.4061 | 0.0 | 94.92 Neigh | 0.0032189 | 0.0032189 | 0.0032189 | 0.0 | 0.22 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 1.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.05384 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 820295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820295 -9.233589 -9.233589 1.8891865 -0.52763676 0.0014754687 6.1937208 -9.233589 0 820300 -9.2336004 -9.2336004 -4.2155506 -2.7859954 -2.357901 -7.5027553 -9.2336004 0 820400 -9.2336075 -9.2336075 -0.024313558 -0.04383572 0.042507949 -0.071612903 -9.2336075 0 820500 -9.2336076 -9.2336076 -0.027201684 -0.065914242 0.031967473 -0.047658281 -9.2336076 0 820600 -9.2336076 -9.2336076 -0.0043107641 -0.0080042649 -0.007231656 0.0023036286 -9.2336076 0 820700 -9.2336076 -9.2336076 -0.0039957748 -0.0020373195 -0.0057280004 -0.0042220045 -9.2336076 0 820800 -9.2336076 -9.2336076 -3.555438e-05 -0.00070463155 -3.7496207e-05 0.00063546461 -9.2336076 0 820900 -9.2336076 -9.2336076 0.00029504701 0.00047876277 -0.00051429507 0.00092067335 -9.2336076 0 821000 -9.2336076 -9.2336076 -6.4020066e-07 -1.8616199e-07 -7.1957985e-07 -1.0148601e-06 -9.2336076 0 821001 -9.2336076 -9.2336076 -6.4020066e-07 -1.8616199e-07 -7.1957985e-07 -1.0148601e-06 -9.2336076 0 Loop time of 1.58286 on 1 procs for 706 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23358902806 -9.23360763091 -9.23360763091 Force two-norm initial, final = 0.0168492 9.09598e-08 Force max component initial, final = 0.0164745 2.22755e-08 Final line search alpha, max atom move = 0.5 1.11378e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 93.90 Neigh | 0.002281 | 0.002281 | 0.002281 | 0.0 | 0.14 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 1.99 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.06167 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 821001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821001 -9.2333728 -9.2333728 0.51395608 -0.1264317 -0.017913423 1.6862134 -9.2333728 0 821100 -9.2333742 -9.2333742 0.0091028362 0.023769092 0.0041597576 -0.00062034103 -9.2333742 0 821200 -9.2333742 -9.2333742 -0.0066049682 -0.0049480236 -0.0036943996 -0.011172481 -9.2333742 0 821300 -9.2333742 -9.2333742 -1.4513469e-05 -5.5755134e-05 -5.5874008e-05 6.8088736e-05 -9.2333742 0 821356 -9.2333742 -9.2333742 -7.3332521e-09 -3.5032278e-09 -1.9792612e-08 1.2960831e-09 -9.2333742 0 Loop time of 0.874384 on 1 procs for 355 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23337278083 -9.23337418466 -9.23337418466 Force two-norm initial, final = 0.00458386 7.23871e-09 Force max component initial, final = 0.00448553 1.36745e-09 Final line search alpha, max atom move = 0.5 6.83727e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8342 | 0.8342 | 0.8342 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095255 | 0.0095255 | 0.0095255 | 0.0 | 1.09 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.04 Other | | 0.03024 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19384 ave 19384 max 19384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19384 Ave neighs/atom = 167.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821356 -9.2337479 -9.2337479 -0.81967172 0.26704273 -0.038681895 -2.687376 -9.2337479 0 821400 -9.2337513 -9.2337513 0.018265398 -0.33353864 0.059662092 0.32867275 -9.2337513 0 821500 -9.2337515 -9.2337515 -0.0086230825 -0.038450284 -0.016855043 0.029436079 -9.2337515 0 821600 -9.2337515 -9.2337515 -0.009749218 -0.020253866 -0.018065191 0.0090714025 -9.2337515 0 821700 -9.2337515 -9.2337515 -0.00025289891 -0.0010666613 -0.0004889907 0.00079695526 -9.2337515 0 821800 -9.2337515 -9.2337515 0.00036864918 0.00063815304 4.0020472e-05 0.00042777405 -9.2337515 0 821817 -9.2337515 -9.2337515 1.3793455e-05 3.2023949e-06 1.8814756e-06 3.6296495e-05 -9.2337515 0 Loop time of 0.991952 on 1 procs for 461 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23374790744 -9.23375153992 -9.23375153992 Force two-norm initial, final = 0.0073207 1.08146e-07 Force max component initial, final = 0.00714894 9.65556e-08 Final line search alpha, max atom move = 1 9.65556e-08 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93912 | 0.93912 | 0.93912 | 0.0 | 94.67 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.08 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 1.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.03919 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821817 -9.2347215 -9.2347215 -2.1271103 0.6352164 -0.058406929 -6.9581404 -9.2347215 0 821900 -9.2347463 -9.2347463 0.015504127 0.013302448 0.020088008 0.013121925 -9.2347463 0 822000 -9.2347463 -9.2347463 0.022367149 0.017042717 0.036142121 0.013916608 -9.2347463 0 822100 -9.2347463 -9.2347463 0.014064023 0.020012171 0.0080495931 0.014130304 -9.2347463 0 822200 -9.2347463 -9.2347463 0.0034669206 0.0030176086 0.0034073787 0.0039757744 -9.2347463 0 822271 -9.2347463 -9.2347463 7.2820523e-05 5.7302019e-05 0.0002693061 -0.00010814655 -9.2347463 0 Loop time of 0.993883 on 1 procs for 454 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23472148349 -9.23474630129 -9.23474630129 Force two-norm initial, final = 0.0189395 8.4513e-07 Force max component initial, final = 0.0185092 7.16303e-07 Final line search alpha, max atom move = 1 7.16303e-07 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93873 | 0.93873 | 0.93873 | 0.0 | 94.45 Neigh | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.29 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 1.25 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.03933 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822271 -9.2363108 -9.2363108 -3.4227417 0.96045634 -0.074918928 -11.153763 -9.2363108 0 822300 -9.2363706 -9.2363706 0.29185863 0.59234893 0.23768675 0.0455402 -9.2363706 0 822400 -9.236375 -9.236375 -0.30144617 -0.16692566 -0.10678327 -0.63062958 -9.236375 0 822500 -9.2363755 -9.2363755 0.090466038 0.20206664 0.08964726 -0.020315786 -9.2363755 0 822600 -9.2363757 -9.2363757 -0.055269963 0.013381564 -0.059012001 -0.12017945 -9.2363757 0 822700 -9.2363759 -9.2363759 0.0048537288 0.0041084956 -0.00385122 0.014303911 -9.2363759 0 822800 -9.2363759 -9.2363759 -0.019484628 -0.02503775 -0.021191713 -0.01222442 -9.2363759 0 822900 -9.2363759 -9.2363759 0.0027596448 0.0041228482 0.0016978186 0.0024582676 -9.2363759 0 823000 -9.2363759 -9.2363759 -2.3306582e-06 8.6692299e-05 -9.1338433e-06 -8.455043e-05 -9.2363759 0 823007 -9.2363759 -9.2363759 2.2272611e-06 9.8780122e-07 5.0998286e-06 5.941533e-07 -9.2363759 0 Loop time of 2.03438 on 1 procs for 736 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 = -9.23631083465 -9.2363758746 -9.2363758746 Force two-norm initial, final = 0.0303456 9.57387e-08 Force max component initial, final = 0.0296665 1.89585e-08 Final line search alpha, max atom move = 0.5 9.47927e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9232 | 1.9232 | 1.9232 | 0.0 | 94.53 Neigh | 0.0029371 | 0.0029371 | 0.0029371 | 0.0 | 0.14 Comm | 0.037361 | 0.037361 | 0.037361 | 0.0 | 1.84 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.06973 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823007 -9.2385431 -9.2385431 -4.7192711 1.223588 -0.086200442 -15.295201 -9.2385431 0 823100 -9.2386676 -9.2386676 0.37651991 0.57939634 0.71692839 -0.16676501 -9.2386676 0 823200 -9.2386678 -9.2386678 0.098117067 0.15687578 0.11020664 0.027268774 -9.2386678 0 823300 -9.2386679 -9.2386679 -0.010260987 -0.021744517 -0.018228198 0.0091897548 -9.2386679 0 823400 -9.238668 -9.238668 0.0029891233 0.0018952387 0.003186238 0.0038858932 -9.238668 0 823500 -9.238668 -9.238668 0.0016233817 0.0012219558 0.00046058219 0.0031876073 -9.238668 0 823519 -9.238668 -9.238668 -0.00073916646 -0.00040018947 1.9707136e-05 -0.0018370171 -9.238668 0 Loop time of 1.4678 on 1 procs for 512 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23854314216 -9.23866797264 -9.23866797264 Force two-norm initial, final = 0.0415919 5.02754e-06 Force max component initial, final = 0.0406744 4.88514e-06 Final line search alpha, max atom move = 1 4.88514e-06 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3796 | 1.3796 | 1.3796 | 0.0 | 93.99 Neigh | 0.0063038 | 0.0063038 | 0.0063038 | 0.0 | 0.43 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 1.14 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.06427 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 823519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823519 -9.2414544 -9.2414544 -6.0267404 1.4022197 -0.086868809 -19.395572 -9.2414544 0 823600 -9.2416578 -9.2416578 -0.073328198 -0.091071907 -0.070663307 -0.058249381 -9.2416578 0 823700 -9.241659 -9.241659 -0.040604934 -0.078296103 -0.029639663 -0.013879035 -9.241659 0 823800 -9.2416593 -9.2416593 -0.01650467 -0.018733072 -0.0029088221 -0.027872117 -9.2416593 0 823900 -9.2416594 -9.2416594 0.011777109 0.061031376 0.053566278 -0.079266326 -9.2416594 0 824000 -9.2416594 -9.2416594 -0.0012448406 -0.0026142188 -0.0025703146 0.0014500115 -9.2416594 0 824100 -9.2416594 -9.2416594 0.0026599916 0.0047609757 0.0063449583 -0.0031259593 -9.2416594 0 824200 -9.2416594 -9.2416594 -0.0011306842 -0.0015488655 -0.0013166519 -0.00052653528 -9.2416594 0 824300 -9.2416594 -9.2416594 -4.1981322e-05 -2.2154177e-05 -2.9097734e-05 -7.4692054e-05 -9.2416594 0 824307 -9.2416594 -9.2416594 -8.4462928e-05 -0.00011243255 -2.3612909e-05 -0.00011734333 -9.2416594 0 Loop time of 1.95135 on 1 procs for 788 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24145443058 -9.24165941084 -9.24165941084 Force two-norm initial, final = 0.0527107 4.45826e-07 Force max component initial, final = 0.0515655 3.1197e-07 Final line search alpha, max atom move = 1 3.1197e-07 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8468 | 1.8468 | 1.8468 | 0.0 | 94.64 Neigh | 0.0044196 | 0.0044196 | 0.0044196 | 0.0 | 0.23 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 1.22 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.06 Other | | 0.07495 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 824307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824307 -9.2450873 -9.2450873 -7.347441 1.4700643 -0.069694502 -23.442693 -9.2450873 0 824400 -9.2453929 -9.2453929 -0.26833091 -0.16496387 -0.1839815 -0.45604734 -9.2453929 0 824500 -9.2453934 -9.2453934 0.033352109 -0.060594161 0.073020332 0.087630156 -9.2453934 0 824600 -9.2453934 -9.2453934 0.055340301 0.078564273 0.022396818 0.065059812 -9.2453934 0 824700 -9.2453935 -9.2453935 0.0037718702 0.0021739602 0.0015596995 0.0075819509 -9.2453935 0 824800 -9.2453935 -9.2453935 -0.0038962364 -0.0040949522 -0.0043618856 -0.0032318714 -9.2453935 0 824900 -9.2453935 -9.2453935 0.00083912646 0.0013754452 0.0012593741 -0.00011743993 -9.2453935 0 825000 -9.2453935 -9.2453935 -7.0486879e-05 -0.00016812359 -0.00020264375 0.00015930671 -9.2453935 0 825007 -9.2453935 -9.2453935 3.0639665e-05 -2.4430183e-05 -1.3208261e-05 0.00012955744 -9.2453935 0 Loop time of 1.78681 on 1 procs for 700 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24508729743 -9.24539346253 -9.24539346253 Force two-norm initial, final = 0.0636686 3.57302e-07 Force max component initial, final = 0.0623052 3.44333e-07 Final line search alpha, max atom move = 1 3.44333e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 95.02 Neigh | 0.0051801 | 0.0051801 | 0.0051801 | 0.0 | 0.29 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 1.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.06257 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 825007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825007 -9.2495409 -9.2495409 -7.4741346 3.0623645 0.12322245 -25.607991 -9.2495409 0 825100 -9.2499394 -9.2499394 -0.12766972 -0.15045194 -0.12892567 -0.10363154 -9.2499394 0 825200 -9.2499402 -9.2499402 0.073390898 0.098359361 0.051357368 0.070455966 -9.2499402 0 825300 -9.2499403 -9.2499403 0.036319798 0.061782483 0.042458597 0.0047183143 -9.2499403 0 825400 -9.2499404 -9.2499404 -0.0075423135 0.022705896 -0.033093264 -0.012239572 -9.2499404 0 825500 -9.2499405 -9.2499405 0.013193685 6.3579899e-05 0.028947364 0.010570111 -9.2499405 0 825600 -9.2499405 -9.2499405 -0.00073312781 0.0045951525 -0.0077007048 0.00090616895 -9.2499405 0 825700 -9.2499405 -9.2499405 -0.0014420713 -0.0042470803 0.0014653223 -0.001544456 -9.2499405 0 825800 -9.2499405 -9.2499405 -0.00078447891 -0.0015498092 -0.0014507849 0.00064715731 -9.2499405 0 825900 -9.2499405 -9.2499405 -0.00014704923 -0.0001422683 -0.0001831582 -0.00011572119 -9.2499405 0 825913 -9.2499405 -9.2499405 0.00011742253 4.5005307e-05 8.4840797e-05 0.0002224215 -9.2499405 0 Loop time of 2.64081 on 1 procs for 906 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24954091258 -9.2499404578 -9.2499404578 Force two-norm initial, final = 0.0700374 6.6541e-07 Force max component initial, final = 0.0680335 5.90929e-07 Final line search alpha, max atom move = 1 5.90929e-07 Iterations, force evaluations = 906 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4587 | 2.4587 | 2.4587 | 0.0 | 93.10 Neigh | 0.041489 | 0.041489 | 0.041489 | 0.0 | 1.57 Comm | 0.055222 | 0.055222 | 0.055222 | 0.0 | 2.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.04 Other | | 0.0841 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 825913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825913 -9.254776 -9.254776 -10.01287 1.053618 0.063623002 -31.15585 -9.254776 0 826000 -9.2553398 -9.2553398 0.029658597 0.046055136 0.037114283 0.0058063729 -9.2553398 0 826100 -9.2553424 -9.2553424 0.033651172 -0.022249857 0.067188552 0.056014821 -9.2553424 0 826200 -9.2553429 -9.2553429 0.12811668 0.2624297 -0.0044482187 0.12636857 -9.2553429 0 826300 -9.2553433 -9.2553433 -0.025989617 -0.038623871 -0.008366596 -0.030978384 -9.2553433 0 826400 -9.2553433 -9.2553433 -0.01239514 -0.04399272 -0.0043355901 0.01114289 -9.2553433 0 826500 -9.2553433 -9.2553433 -0.00067316731 -0.00084813117 -0.00066425451 -0.00050711626 -9.2553433 0 826600 -9.2553433 -9.2553433 -0.00055771563 0.00076008372 -0.0017196779 -0.00071355268 -9.2553433 0 826632 -9.2553433 -9.2553433 -6.8963471e-05 0.00026430255 -0.00019027715 -0.00028091582 -9.2553433 0 Loop time of 2.0012 on 1 procs for 719 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 = -9.254776014 -9.25534333795 -9.25534333795 Force two-norm initial, final = 0.084495 1.2133e-06 Force max component initial, final = 0.0827387 7.46019e-07 Final line search alpha, max atom move = 1 7.46019e-07 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9008 | 1.9008 | 1.9008 | 0.0 | 94.98 Neigh | 0.010114 | 0.010114 | 0.010114 | 0.0 | 0.51 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 1.11 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.06705 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 826632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826632 -9.260855 -9.260855 -11.900259 -0.34074619 0.17091393 -35.530944 -9.260855 0 826700 -9.261594 -9.261594 0.0038171937 0.054081313 -0.15310444 0.11047471 -9.261594 0 826800 -9.2616036 -9.2616036 -0.20172156 0.19838832 -0.34082608 -0.46272692 -9.2616036 0 826900 -9.2616053 -9.2616053 -0.12131367 -0.20922575 0.073866655 -0.22858191 -9.2616053 0 827000 -9.2616074 -9.2616074 -0.0386341 -0.014662693 -0.036932956 -0.064306652 -9.2616074 0 827100 -9.2616075 -9.2616075 -0.0088868325 -0.01450912 -0.0049520371 -0.0071993405 -9.2616075 0 827200 -9.2616075 -9.2616075 -0.0037797806 -0.018840231 0.0020699564 0.0054309324 -9.2616075 0 827300 -9.2616075 -9.2616075 -0.00046040579 -0.00039537569 -0.00058457039 -0.0004012713 -9.2616075 0 827342 -9.2616075 -9.2616075 0.00041640046 -0.00067729169 0.00056074393 0.0013657491 -9.2616075 0 Loop time of 2.0074 on 1 procs for 710 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 = -9.26085498261 -9.26160752039 -9.26160752039 Force two-norm initial, final = 0.096242 4.32831e-06 Force max component initial, final = 0.0943083 3.62506e-06 Final line search alpha, max atom move = 1 3.62506e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 94.18 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.58 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 1.08 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.08237 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 827342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827342 -9.2679193 -9.2679193 -12.565992 -0.63717423 0.76901715 -37.829818 -9.2679193 0 827400 -9.2687645 -9.2687645 0.18137371 0.084605706 -0.31580921 0.77532464 -9.2687645 0 827500 -9.2687921 -9.2687921 -0.055903422 -0.19986159 -0.17566188 0.20781321 -9.2687921 0 827600 -9.2687923 -9.2687923 0.056090073 0.051089032 0.11710091 8.0277006e-05 -9.2687923 0 827700 -9.2687924 -9.2687924 0.010267824 -0.024646766 0.075485311 -0.020035072 -9.2687924 0 827800 -9.2687924 -9.2687924 0.0029572868 0.0042629526 0.00038856375 0.0042203441 -9.2687924 0 827884 -9.2687924 -9.2687924 -0.00027339905 -0.00053354189 -6.2912513e-05 -0.00022374275 -9.2687924 0 Loop time of 1.25375 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26791929088 -9.26879239212 -9.26879239212 Force two-norm initial, final = 0.10257 1.97369e-06 Force max component initial, final = 0.100348 1.41427e-06 Final line search alpha, max atom move = 1 1.41427e-06 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 93.33 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 1.18 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 1.39 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.05051 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 827884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827884 -9.2756985 -9.2756985 -13.157762 -1.0789762 1.1912326 -39.585541 -9.2756985 0 827900 -9.2765346 -9.2765346 -1.7369438 0.6259966 5.024736 -10.861564 -9.2765346 0 828000 -9.2766739 -9.2766739 -0.022754173 -0.15715873 0.023897204 0.064999007 -9.2766739 0 828100 -9.2766748 -9.2766748 0.058468408 -0.10173105 0.19148075 0.085655528 -9.2766748 0 828200 -9.2766749 -9.2766749 -0.0042517042 -0.017698185 0.015176221 -0.010233149 -9.2766749 0 828300 -9.2766749 -9.2766749 0.0042268789 0.0041554264 0.0025776727 0.0059475377 -9.2766749 0 828400 -9.2766749 -9.2766749 -0.00057855481 -6.3504225e-05 -0.00028954173 -0.0013826185 -9.2766749 0 828500 -9.2766749 -9.2766749 1.8889622e-05 9.3680167e-06 1.661968e-05 3.0681169e-05 -9.2766749 0 828590 -9.2766749 -9.2766749 -1.1291648e-09 -4.9518055e-09 3.6659143e-09 -2.1016033e-09 -9.2766749 0 Loop time of 1.73445 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27569849252 -9.27667493102 -9.27667493102 Force two-norm initial, final = 0.10739 8.71979e-10 Force max component initial, final = 0.104939 2.53037e-10 Final line search alpha, max atom move = 0.5 1.26518e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6337 | 1.6337 | 1.6337 | 0.0 | 94.19 Neigh | 0.014411 | 0.014411 | 0.014411 | 0.0 | 0.83 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 1.24 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.06376 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 828590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828590 -9.2838063 -9.2838063 -13.731978 -3.3603331 1.8835675 -39.719167 -9.2838063 0 828600 -9.2845258 -9.2845258 5.1525147 16.912549 22.854252 -24.309257 -9.2845258 0 828700 -9.2848036 -9.2848036 -0.0021481927 -1.4206568 0.91700157 0.49721068 -9.2848036 0 828800 -9.2848097 -9.2848097 0.087084231 0.19089423 0.0095657711 0.060792695 -9.2848097 0 828900 -9.2848099 -9.2848099 -0.038206648 -0.11286231 0.043186796 -0.044944427 -9.2848099 0 829000 -9.2848101 -9.2848101 0.036939211 0.02514523 0.057906682 0.027765722 -9.2848101 0 829100 -9.2848101 -9.2848101 0.011802262 0.014214508 0.0052291674 0.015963109 -9.2848101 0 829200 -9.2848101 -9.2848101 0.00028780232 0.00010810535 0.00086087234 -0.00010557074 -9.2848101 0 829300 -9.2848101 -9.2848101 -4.225871e-05 -0.00043492034 -0.00038649964 0.00069464385 -9.2848101 0 829400 -9.2848101 -9.2848101 6.3386362e-05 -0.00030515989 0.00026097547 0.0002343435 -9.2848101 0 829408 -9.2848101 -9.2848101 8.1254838e-05 0.000117018 0.00018394899 -5.7202478e-05 -9.2848101 0 Loop time of 2.51764 on 1 procs for 818 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2838063154 -9.2848101407 -9.2848101407 Force two-norm initial, final = 0.108171 6.24713e-07 Force max component initial, final = 0.105227 4.87037e-07 Final line search alpha, max atom move = 1 4.87037e-07 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3617 | 2.3617 | 2.3617 | 0.0 | 93.81 Neigh | 0.046002 | 0.046002 | 0.046002 | 0.0 | 1.83 Comm | 0.024159 | 0.024159 | 0.024159 | 0.0 | 0.96 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.04 Other | | 0.08458 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 829408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829408 -9.2916801 -9.2916801 -13.071652 -5.3176348 3.1591519 -37.056473 -9.2916801 0 829500 -9.2925556 -9.2925556 -3.0140551 -1.9364055 -2.3260652 -4.7796947 -9.2925556 0 829600 -9.2925687 -9.2925687 0.33482359 0.70267976 0.25427196 0.047519048 -9.2925687 0 829700 -9.2925694 -9.2925694 0.13043243 0.14313161 0.056429379 0.1917363 -9.2925694 0 829800 -9.2925699 -9.2925699 -0.0017750147 -0.19532103 0.088662889 0.1013331 -9.2925699 0 829900 -9.2925701 -9.2925701 0.018510304 0.03038259 -0.014962078 0.040110399 -9.2925701 0 830000 -9.2925701 -9.2925701 -0.035377281 -0.061818726 -0.027790572 -0.016522545 -9.2925701 0 830100 -9.2925701 -9.2925701 0.00098223996 0.001611507 0.015652494 -0.014317281 -9.2925701 0 830169 -9.2925701 -9.2925701 -0.00041254808 -0.00061260444 -0.00046928422 -0.00015575556 -9.2925701 0 Loop time of 1.75843 on 1 procs for 761 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29168013302 -9.29257012274 -9.29257012274 Force two-norm initial, final = 0.101819 2.17292e-06 Force max component initial, final = 0.0981121 1.62086e-06 Final line search alpha, max atom move = 1 1.62086e-06 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6404 | 1.6404 | 1.6404 | 0.0 | 93.29 Neigh | 0.012655 | 0.012655 | 0.012655 | 0.0 | 0.72 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 1.27 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.06 Other | | 0.08185 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 32 Dangerous builds = 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 : 830169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830169 -9.2984966 -9.2984966 -11.156876 -7.433011 4.9565598 -30.994176 -9.2984966 0 830200 -9.2990697 -9.2990697 -0.64940588 -0.3993229 -0.89794591 -0.65094882 -9.2990697 0 830300 -9.299115 -9.299115 0.11017834 0.14526017 0.12780853 0.057466311 -9.299115 0 830400 -9.2991157 -9.2991157 -0.087932285 -0.081969133 -0.1621218 -0.019705927 -9.2991157 0 830500 -9.2991158 -9.2991158 0.0055642248 0.0033010234 0.045287457 -0.031895806 -9.2991158 0 830600 -9.2991158 -9.2991158 -0.0003130513 -0.00016907886 4.1182691e-06 -0.0007741933 -9.2991158 0 830700 -9.2991158 -9.2991158 0.0001601857 0.00018838145 9.4971829e-05 0.00019720382 -9.2991158 0 830733 -9.2991158 -9.2991158 1.6662577e-07 5.1784906e-06 9.3416813e-07 -5.6127814e-06 -9.2991158 0 Loop time of 1.88333 on 1 procs for 564 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 = -9.29849661229 -9.29911584343 -9.29911584343 Force two-norm initial, final = 0.0873346 3.66301e-08 Force max component initial, final = 0.082013 1.48537e-08 Final line search alpha, max atom move = 1 1.48537e-08 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 94.23 Neigh | 0.016001 | 0.016001 | 0.016001 | 0.0 | 0.85 Comm | 0.02949 | 0.02949 | 0.02949 | 0.0 | 1.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.03 Other | | 0.06239 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830733 -9.3032398 -9.3032398 -8.0143706 -9.4260807 6.4718012 -21.088832 -9.3032398 0 830800 -9.3035181 -9.3035181 -0.022560027 0.0046332377 -0.030899808 -0.041413511 -9.3035181 0 830900 -9.3035244 -9.3035244 0.21638111 0.24492629 0.13750808 0.26670896 -9.3035244 0 831000 -9.3035248 -9.3035248 0.055655245 0.10172172 0.048395159 0.016848858 -9.3035248 0 831100 -9.3035249 -9.3035249 0.070156803 0.069609106 0.082167372 0.058693932 -9.3035249 0 831200 -9.303525 -9.303525 0.00015779334 0.00055142319 0.00085088041 -0.00092892358 -9.303525 0 831251 -9.303525 -9.303525 0.00018743369 0.00012812143 0.00022114743 0.0002130322 -9.303525 0 Loop time of 1.81047 on 1 procs for 518 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30323980049 -9.30352496579 -9.30352496579 Force two-norm initial, final = 0.0647215 1.17422e-06 Force max component initial, final = 0.055778 5.84617e-07 Final line search alpha, max atom move = 1 5.84617e-07 Iterations, force evaluations = 518 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6865 | 1.6865 | 1.6865 | 0.0 | 93.15 Neigh | 0.0082152 | 0.0082152 | 0.0082152 | 0.0 | 0.45 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 2.84 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.0636 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 18 Dangerous builds = 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 : 831251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831251 -9.3052667 -9.3052667 -3.543526 -10.370373 8.4935816 -8.7537863 -9.3052667 0 831300 -9.305319 -9.305319 -0.058056402 -0.1964109 0.022677161 -0.00043546506 -9.305319 0 831400 -9.3053198 -9.3053198 -0.013096079 0.02324931 -0.016667899 -0.045869649 -9.3053198 0 831500 -9.3053199 -9.3053199 -0.031211618 -0.042342745 -0.068590064 0.017297956 -9.3053199 0 831600 -9.3053199 -9.3053199 -0.0098208685 0.0024463869 -0.021488546 -0.010420447 -9.3053199 0 831700 -9.3053199 -9.3053199 0.0024190487 0.0011508736 0.00054084685 0.0055654257 -9.3053199 0 831800 -9.3053199 -9.3053199 -2.9999405e-05 -4.7366921e-05 -2.3290775e-05 -1.9340518e-05 -9.3053199 0 831900 -9.3053199 -9.3053199 9.1665561e-08 2.6831251e-06 -5.5462073e-07 -1.8535077e-06 -9.3053199 0 831927 -9.3053199 -9.3053199 1.9538096e-07 2.1778554e-07 1.7974153e-07 1.8861581e-07 -9.3053199 0 Loop time of 1.62572 on 1 procs for 676 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 = -9.30526671381 -9.30531994039 -9.30531994039 Force two-norm initial, final = 0.0426691 9.13882e-10 Force max component initial, final = 0.0274206 5.75916e-10 Final line search alpha, max atom move = 1 5.75916e-10 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 92.30 Neigh | 0.0044472 | 0.0044472 | 0.0044472 | 0.0 | 0.27 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 1.19 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1004 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831927 -9.3046739 -9.3046739 1.200166 -10.068386 10.495463 3.1734205 -9.3046739 0 832000 -9.3046871 -9.3046871 0.0048701164 0.0065035381 0.0076992036 0.00040760745 -9.3046871 0 832100 -9.3046871 -9.3046871 0.0014039164 0.0070807267 0.0016645674 -0.004533545 -9.3046871 0 832200 -9.3046871 -9.3046871 -2.3147294e-05 -8.2357825e-06 5.2824442e-06 -6.6488545e-05 -9.3046871 0 832260 -9.3046871 -9.3046871 -2.4212739e-05 -5.395591e-06 -1.8686762e-05 -4.8555865e-05 -9.3046871 0 Loop time of 0.978832 on 1 procs for 333 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30467393365 -9.30468711494 -9.30468711494 Force two-norm initial, final = 0.0394042 1.39029e-07 Force max component initial, final = 0.0277479 1.2837e-07 Final line search alpha, max atom move = 1 1.2837e-07 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93787 | 0.93787 | 0.93787 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098653 | 0.0098653 | 0.0098653 | 0.0 | 1.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.05 Other | | 0.03057 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 832260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832260 -9.3023032 -9.3023032 4.78641 -8.352734 10.804256 11.907708 -9.3023032 0 832300 -9.3023815 -9.3023815 0.41002754 0.35204828 0.32194225 0.55609208 -9.3023815 0 832400 -9.302385 -9.302385 0.19743542 0.12899338 0.11086345 0.35244944 -9.302385 0 832500 -9.3023869 -9.3023869 0.079333304 0.18061182 0.11837499 -0.060986893 -9.3023869 0 832600 -9.3023881 -9.3023881 0.22519843 0.48401047 0.20235872 -0.010773912 -9.3023881 0 832700 -9.3023892 -9.3023892 0.047110115 0.047389255 0.075440471 0.018500618 -9.3023892 0 832800 -9.3023892 -9.3023892 0.0037129129 0.0073919372 0.011684436 -0.0079376342 -9.3023892 0 832900 -9.3023892 -9.3023892 0.00062899008 0.0011262753 0.0004700917 0.0002906032 -9.3023892 0 833000 -9.3023892 -9.3023892 -2.1374645e-05 1.4336997e-05 -8.4305078e-05 5.8441471e-06 -9.3023892 0 833100 -9.3023892 -9.3023892 5.3771144e-07 -1.499724e-06 1.9268274e-06 1.1860309e-06 -9.3023892 0 833116 -9.3023892 -9.3023892 -8.5847529e-08 -3.1697067e-07 -4.6583607e-08 1.0601169e-07 -9.3023892 0 Loop time of 3.31708 on 1 procs for 856 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30230319059 -9.30238920941 -9.30238920941 Force two-norm initial, final = 0.0484574 1.40427e-09 Force max component initial, final = 0.0314829 8.38376e-10 Final line search alpha, max atom move = 1 8.38376e-10 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0712 | 3.0712 | 3.0712 | 0.0 | 92.59 Neigh | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.06 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 1.81 Output | 0.012502 | 0.012502 | 0.012502 | 0.0 | 0.38 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.03 Other | | 0.1704 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833116 -9.299099 -9.299099 6.1952697 -7.7979052 10.103528 16.280186 -9.299099 0 833200 -9.2992488 -9.2992488 0.34446342 0.78614737 0.36149104 -0.11424815 -9.2992488 0 833300 -9.2992498 -9.2992498 0.059844058 -0.071442044 0.15235884 0.098615376 -9.2992498 0 833400 -9.2992498 -9.2992498 -0.0008582488 0.027279841 -0.031759758 0.0019051709 -9.2992498 0 833500 -9.2992498 -9.2992498 -0.0014976028 -0.0067327896 0.013669224 -0.011429243 -9.2992498 0 833600 -9.2992499 -9.2992499 0.0016329565 0.0027293299 0.00074891486 0.0014206249 -9.2992499 0 833649 -9.2992499 -9.2992499 -1.1072154e-05 -0.00051968427 -0.0010251607 0.0015116285 -9.2992499 0 Loop time of 1.53711 on 1 procs for 533 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29909901566 -9.29924985731 -9.29924985731 Force two-norm initial, final = 0.0555949 5.03172e-06 Force max component initial, final = 0.0430501 3.99701e-06 Final line search alpha, max atom move = 1 3.99701e-06 Iterations, force evaluations = 533 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 93.49 Neigh | 0.0059147 | 0.0059147 | 0.0059147 | 0.0 | 0.38 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 1.02 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.04 Other | | 0.07756 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833649 -9.2957948 -9.2957948 6.5363259 -6.2783601 8.7375412 17.149797 -9.2957948 0 833700 -9.2959496 -9.2959496 0.97724873 1.0284664 0.98297241 0.92030738 -9.2959496 0 833800 -9.2959543 -9.2959543 0.32329494 0.29466658 0.53104235 0.1441759 -9.2959543 0 833900 -9.2959556 -9.2959556 -0.19937237 -0.25000815 -0.38302407 0.034915116 -9.2959556 0 834000 -9.2959566 -9.2959566 0.03398641 0.069729977 0.069113112 -0.036883859 -9.2959566 0 834100 -9.2959576 -9.2959576 0.0035965509 0.00068647124 0.0045416067 0.0055615749 -9.2959576 0 834200 -9.2959576 -9.2959576 -0.00071254314 -0.0019238327 -0.0001216386 -9.2158154e-05 -9.2959576 0 834300 -9.2959576 -9.2959576 -2.885095e-05 -3.9338484e-05 8.0842357e-06 -5.52986e-05 -9.2959576 0 834341 -9.2959576 -9.2959576 5.1600943e-05 7.1471948e-05 8.6113983e-05 -2.7831034e-06 -9.2959576 0 Loop time of 2.13898 on 1 procs for 692 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29579476372 -9.29595755993 -9.29595755993 Force two-norm initial, final = 0.0545429 2.96722e-07 Force max component initial, final = 0.045359 2.27788e-07 Final line search alpha, max atom move = 1 2.27788e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0415 | 2.0415 | 2.0415 | 0.0 | 95.44 Neigh | 0.0043569 | 0.0043569 | 0.0043569 | 0.0 | 0.20 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 1.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.06997 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834341 -9.2928415 -9.2928415 5.9145704 -4.7969881 7.0368902 15.503809 -9.2928415 0 834400 -9.292971 -9.292971 -0.093061583 -0.10274839 -0.13741977 -0.039016585 -9.292971 0 834500 -9.292974 -9.292974 0.32588692 0.081596504 0.19889518 0.69716906 -9.292974 0 834600 -9.2929743 -9.2929743 -0.051303682 0.017554549 -0.13357917 -0.037886421 -9.2929743 0 834700 -9.2929744 -9.2929744 0.010686609 0.0066427803 -0.0034649873 0.028882035 -9.2929744 0 834800 -9.2929744 -9.2929744 -0.01308704 -0.012205864 -0.017609155 -0.0094460994 -9.2929744 0 834900 -9.2929744 -9.2929744 -0.00013764545 0.001811215 -0.0025991631 0.00037501173 -9.2929744 0 835000 -9.2929744 -9.2929744 0.00089561569 0.0016153896 -0.00010974775 0.0011812052 -9.2929744 0 835047 -9.2929744 -9.2929744 -4.9753685e-06 -4.1242173e-06 -7.0368908e-06 -3.7649975e-06 -9.2929744 0 Loop time of 1.8014 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29284152534 -9.29297441504 -9.29297441504 Force two-norm initial, final = 0.0477118 4.44827e-07 Force max component initial, final = 0.0410146 9.22441e-08 Final line search alpha, max atom move = 0.5 4.6122e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 95.10 Neigh | 0.0047898 | 0.0047898 | 0.0047898 | 0.0 | 0.27 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 1.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.06216 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 835047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835047 -9.2905082 -9.2905082 4.6859783 -3.3880299 5.1901807 12.255784 -9.2905082 0 835100 -9.2905878 -9.2905878 -0.20001173 -0.17522474 -0.24444692 -0.18036352 -9.2905878 0 835200 -9.2905898 -9.2905898 -0.051210686 -0.044923422 -0.098767819 -0.0099408165 -9.2905898 0 835300 -9.2905902 -9.2905902 -0.13168011 -0.27810782 -0.0064537408 -0.11047877 -9.2905902 0 835400 -9.2905905 -9.2905905 0.021623728 -0.019664921 -0.36629497 0.45083107 -9.2905905 0 835500 -9.2905906 -9.2905906 -0.046752855 -0.042063678 -0.023991573 -0.074203314 -9.2905906 0 835600 -9.2905906 -9.2905906 -0.0040573571 -0.0036471611 -0.0024953261 -0.0060295842 -9.2905906 0 835700 -9.2905906 -9.2905906 -0.0030803115 -0.0014720005 -0.0017907102 -0.0059782239 -9.2905906 0 835800 -9.2905906 -9.2905906 8.5913131e-05 7.3078837e-05 -8.04902e-05 0.00026515076 -9.2905906 0 835900 -9.2905906 -9.2905906 -0.00013056938 -0.00033364294 -0.00018296975 0.00012490455 -9.2905906 0 836000 -9.2905906 -9.2905906 -8.43576e-05 -9.7376806e-05 -4.7787214e-05 -0.00010790878 -9.2905906 0 836039 -9.2905906 -9.2905906 -5.3878587e-06 -4.859628e-06 -2.9839304e-06 -8.3200178e-06 -9.2905906 0 Loop time of 2.94628 on 1 procs for 992 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 = -9.29050815427 -9.29059064888 -9.29059064888 Force two-norm initial, final = 0.0370686 2.8176e-08 Force max component initial, final = 0.0324298 2.20149e-08 Final line search alpha, max atom move = 1 2.20149e-08 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8248 | 2.8248 | 2.8248 | 0.0 | 95.88 Neigh | 0.0022886 | 0.0022886 | 0.0022886 | 0.0 | 0.08 Comm | 0.034411 | 0.034411 | 0.034411 | 0.0 | 1.17 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 Other | | 0.0836 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836039 -9.2889014 -9.2889014 2.8711824 -2.6111023 3.03884 8.1858096 -9.2889014 0 836100 -9.2889379 -9.2889379 0.32553705 -0.41896798 0.36049248 1.0350867 -9.2889379 0 836200 -9.2889383 -9.2889383 0.012756312 -0.0027770211 0.0076466376 0.03339932 -9.2889383 0 836300 -9.2889384 -9.2889384 0.002125929 0.0039477794 -0.00054856155 0.002978569 -9.2889384 0 836400 -9.2889384 -9.2889384 0.0013009842 0.0015375572 0.00053413302 0.0018312623 -9.2889384 0 836500 -9.2889384 -9.2889384 -0.00012715606 -0.00012252241 -0.00013092453 -0.00012802125 -9.2889384 0 836558 -9.2889384 -9.2889384 -3.6462838e-05 -8.35146e-06 -2.142363e-05 -7.9613424e-05 -9.2889384 0 Loop time of 1.39694 on 1 procs for 519 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 = -9.28890142669 -9.28893835275 -9.28893835275 Force two-norm initial, final = 0.0246009 2.25134e-07 Force max component initial, final = 0.021664 2.10693e-07 Final line search alpha, max atom move = 1 2.10693e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 95.56 Neigh | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.16 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 1.03 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.04 Other | | 0.04467 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836558 -9.2881115 -9.2881115 1.214688 -1.4406201 1.2316509 3.8530332 -9.2881115 0 836600 -9.2881193 -9.2881193 -0.054933046 0.027697655 -0.14382869 -0.048668104 -9.2881193 0 836700 -9.2881197 -9.2881197 -0.0048325371 -0.0022478163 0.019720292 -0.031970087 -9.2881197 0 836800 -9.2881197 -9.2881197 0.012312078 -0.004201812 0.017772262 0.023365785 -9.2881197 0 836900 -9.2881197 -9.2881197 1.3166085e-05 0.00044844387 -0.0021697852 0.0017608395 -9.2881197 0 837000 -9.2881197 -9.2881197 -0.0003086333 -0.00017091805 -0.00023071609 -0.00052426577 -9.2881197 0 837100 -9.2881197 -9.2881197 8.3463355e-06 6.7177832e-06 8.1332047e-06 1.0188019e-05 -9.2881197 0 837114 -9.2881197 -9.2881197 9.6692972e-06 9.5543763e-06 1.0876955e-05 8.5765599e-06 -9.2881197 0 Loop time of 1.4087 on 1 procs for 556 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2881115278 -9.28811969818 -9.28811969818 Force two-norm initial, final = 0.0115856 4.46095e-08 Force max component initial, final = 0.0101982 2.87904e-08 Final line search alpha, max atom move = 1 2.87904e-08 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 92.52 Neigh | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.11 Comm | 0.027612 | 0.027612 | 0.027612 | 0.0 | 1.96 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.05 Other | | 0.07555 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837114 -9.2881309 -9.2881309 -0.13388622 0.1698816 -0.13052889 -0.44101135 -9.2881309 0 837200 -9.2881311 -9.2881311 0.015158497 0.047923348 0.01453692 -0.016984779 -9.2881311 0 837300 -9.2881311 -9.2881311 -0.0039991151 -0.0032231154 -0.004577973 -0.004196257 -9.2881311 0 837392 -9.2881311 -9.2881311 -0.00021140366 -0.0005179695 -0.00048815724 0.00037191576 -9.2881311 0 Loop time of 0.864611 on 1 procs for 278 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28813094928 -9.28813108655 -9.28813108655 Force two-norm initial, final = 0.00133344 2.34406e-06 Force max component initial, final = 0.00116732 1.37102e-06 Final line search alpha, max atom move = 1 1.37102e-06 Iterations, force evaluations = 278 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83086 | 0.83086 | 0.83086 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079629 | 0.0079629 | 0.0079629 | 0.0 | 0.92 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.04 Other | | 0.0254 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837392 -9.2889612 -9.2889612 -1.4398801 1.7474973 -1.4556037 -4.6115341 -9.2889612 0 837400 -9.2889699 -9.2889699 0.21935348 0.24406475 0.18109032 0.23290538 -9.2889699 0 837500 -9.2889734 -9.2889734 0.019122492 -0.087109994 0.030061306 0.11441616 -9.2889734 0 837600 -9.2889736 -9.2889736 -0.0064325875 0.065746182 -0.047613226 -0.037430719 -9.2889736 0 837700 -9.2889737 -9.2889737 -0.0056831576 -0.023060377 0.046753393 -0.040742488 -9.2889737 0 837800 -9.2889738 -9.2889738 0.015691546 0.005162454 0.033825496 0.0080866876 -9.2889738 0 837861 -9.2889738 -9.2889738 -0.0011687493 -0.0011535867 -0.0010037849 -0.0013488763 -9.2889738 0 Loop time of 1.37019 on 1 procs for 469 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 = -9.28896116071 -9.28897379859 -9.28897379859 Force two-norm initial, final = 0.0138921 5.64355e-06 Force max component initial, final = 0.0122063 3.57044e-06 Final line search alpha, max atom move = 1 3.57044e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 95.31 Neigh | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 0.17 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 0.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.04 Other | | 0.04791 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837861 -9.2906018 -9.2906018 -2.964862 3.2050459 -3.5076766 -8.5919554 -9.2906018 0 837900 -9.2906446 -9.2906446 -0.42164567 -0.28891988 -0.38455468 -0.59146246 -9.2906446 0 838000 -9.2906474 -9.2906474 0.093623911 -0.1329891 0.0018111323 0.4120497 -9.2906474 0 838100 -9.2906488 -9.2906488 0.11522306 0.070516656 0.020147631 0.2550049 -9.2906488 0 838200 -9.2906493 -9.2906493 -0.14853612 -0.10063098 -0.15515398 -0.18982341 -9.2906493 0 838300 -9.2906498 -9.2906498 -0.058950408 -0.055865962 -0.049345147 -0.071640114 -9.2906498 0 838400 -9.2906499 -9.2906499 0.015412485 0.03638759 0.0063420513 0.0035078132 -9.2906499 0 838500 -9.2906499 -9.2906499 -0.0042471595 -0.016633523 -0.001938499 0.0058305439 -9.2906499 0 838600 -9.2906499 -9.2906499 -0.0050518581 -0.0047672067 -0.0066321874 -0.0037561801 -9.2906499 0 838700 -9.2906499 -9.2906499 0.00072380045 0.0024844146 0.0023245328 -0.0026375461 -9.2906499 0 838800 -9.2906499 -9.2906499 0.0014264666 -0.00091519841 0.0022488548 0.0029457433 -9.2906499 0 838900 -9.2906499 -9.2906499 -0.0010196112 -0.0014608352 -0.00075839145 -0.00083960706 -9.2906499 0 839000 -9.2906499 -9.2906499 -2.3926616e-05 -7.9374244e-05 -3.0466963e-05 3.806136e-05 -9.2906499 0 839100 -9.2906499 -9.2906499 -4.0138982e-06 -2.4479835e-06 -6.0745514e-06 -3.5191597e-06 -9.2906499 0 839200 -9.2906499 -9.2906499 -3.7127018e-10 3.0532363e-09 -3.3131157e-10 -3.8357353e-09 -9.2906499 0 839254 -9.2906499 -9.2906499 -3.5347679e-10 2.9025361e-10 -3.8791549e-10 -9.6276851e-10 -9.2906499 0 Loop time of 4.61054 on 1 procs for 1393 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 = -9.2906017844 -9.29064986586 -9.29064986586 Force two-norm initial, final = 0.0264927 3.99206e-12 Force max component initial, final = 0.0227409 2.54828e-12 Final line search alpha, max atom move = 1 2.54828e-12 Iterations, force evaluations = 1393 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3892 | 4.3892 | 4.3892 | 0.0 | 95.20 Neigh | 0.0031309 | 0.0031309 | 0.0031309 | 0.0 | 0.07 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.83 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.03 Other | | 0.1777 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839254 -9.2930348 -9.2930348 -4.0118222 4.6084699 -5.2439387 -11.399998 -9.2930348 0 839300 -9.2931152 -9.2931152 0.12118112 0.20636909 -0.2006652 0.35783946 -9.2931152 0 839400 -9.2931182 -9.2931182 0.11364073 0.2934487 -0.00085627525 0.048329751 -9.2931182 0 839500 -9.2931187 -9.2931187 0.064903548 -0.0015571231 0.20727992 -0.011012152 -9.2931187 0 839600 -9.2931189 -9.2931189 -0.056925528 -0.022604741 -0.097772339 -0.050399503 -9.2931189 0 839700 -9.293119 -9.293119 0.0075247672 0.0018899902 0.015561017 0.0051232947 -9.293119 0 839800 -9.293119 -9.293119 0.0013532934 0.0029579236 -0.0001147952 0.0012167516 -9.293119 0 839837 -9.293119 -9.293119 -8.8472192e-05 -0.00021204047 3.0176126e-05 -8.3552235e-05 -9.293119 0 Loop time of 1.32923 on 1 procs for 583 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29303482679 -9.29311896648 -9.29311896648 Force two-norm initial, final = 0.036096 8.11521e-07 Force max component initial, final = 0.030169 5.61004e-07 Final line search alpha, max atom move = 1 5.61004e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 93.57 Neigh | 0.0040109 | 0.0040109 | 0.0040109 | 0.0 | 0.30 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 1.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.06325 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839837 -9.296008 -9.296008 -5.5712584 4.6923701 -6.7079906 -14.698155 -9.296008 0 839900 -9.2961376 -9.2961376 -0.078543064 0.83760767 -0.76062464 -0.31261222 -9.2961376 0 840000 -9.2961405 -9.2961405 0.0075979504 0.0063894642 0.011846339 0.0045580477 -9.2961405 0 840100 -9.2961405 -9.2961405 -0.00023378479 -0.0001139162 -0.00082816345 0.0002407253 -9.2961405 0 840142 -9.2961405 -9.2961405 -6.1635131e-06 4.315168e-06 -8.7666637e-07 -2.1929041e-05 -9.2961405 0 Loop time of 1.03612 on 1 procs for 305 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29600798091 -9.29614052372 -9.29614052372 Force two-norm initial, final = 0.0453775 1.57118e-07 Force max component initial, final = 0.0388913 5.80267e-08 Final line search alpha, max atom move = 1 5.80267e-08 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96789 | 0.96789 | 0.96789 | 0.0 | 93.42 Neigh | 0.0043304 | 0.0043304 | 0.0043304 | 0.0 | 0.42 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 1.99 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.03 Other | | 0.04286 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840142 -9.2992616 -9.2992616 -6.5728764 4.9319317 -8.1405503 -16.510011 -9.2992616 0 840200 -9.2994115 -9.2994115 0.49051707 0.34938236 0.41042862 0.71174024 -9.2994115 0 840300 -9.2994205 -9.2994205 -0.17889704 -0.12835298 -0.23120572 -0.17713243 -9.2994205 0 840400 -9.2994231 -9.2994231 0.0059171363 0.0055418549 0.0053733967 0.0068361574 -9.2994231 0 840500 -9.2994231 -9.2994231 7.2683559e-06 6.4946181e-06 9.9800284e-06 5.3304211e-06 -9.2994231 0 840584 -9.2994231 -9.2994231 -4.9849073e-07 -3.4014657e-05 1.7427299e-05 1.5091886e-05 -9.2994231 0 Loop time of 1.49781 on 1 procs for 442 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29926159002 -9.29942313999 -9.29942313999 Force two-norm initial, final = 0.0513125 1.78056e-07 Force max component initial, final = 0.0436762 8.99493e-08 Final line search alpha, max atom move = 1 8.99493e-08 Iterations, force evaluations = 442 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 94.23 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 1.25 Comm | 0.014329 | 0.014329 | 0.014329 | 0.0 | 0.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.04 Other | | 0.05268 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 14 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 : 840584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840584 -9.3022831 -9.3022831 -5.4111531 7.4149044 -9.359861 -14.288503 -9.3022831 0 840600 -9.302393 -9.302393 3.8916038 5.5288847 0.25384324 5.8920834 -9.302393 0 840700 -9.3024111 -9.3024111 -0.18688664 0.014092902 -0.4859401 -0.088812712 -9.3024111 0 840800 -9.3024128 -9.3024128 0.019590082 -0.24418494 0.30250301 0.00045218548 -9.3024128 0 840900 -9.3024135 -9.3024135 0.0017852398 0.0014771645 5.3263327e-05 0.0038252916 -9.3024135 0 841000 -9.3024135 -9.3024135 0.0026121367 0.00077420088 0.0031589031 0.0039033062 -9.3024135 0 841055 -9.3024135 -9.3024135 2.3748615e-05 1.2021578e-05 2.5196604e-05 3.4027662e-05 -9.3024135 0 Loop time of 1.47643 on 1 procs for 471 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 = -9.30228307717 -9.30241352208 -9.30241352208 Force two-norm initial, final = 0.0500046 1.7792e-07 Force max component initial, final = 0.0377902 9.00014e-08 Final line search alpha, max atom move = 1 9.00014e-08 Iterations, force evaluations = 471 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 94.45 Neigh | 0.0048554 | 0.0048554 | 0.0048554 | 0.0 | 0.33 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 0.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.04 Other | | 0.06269 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 841055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841055 -9.3043105 -9.3043105 -3.8784519 8.0179724 -10.100802 -9.5525259 -9.3043105 0 841100 -9.3043709 -9.3043709 0.027602576 -0.0011487511 0.14690706 -0.062950582 -9.3043709 0 841200 -9.304372 -9.304372 0.00071737177 -0.042705929 0.043176541 0.0016815034 -9.304372 0 841300 -9.3043722 -9.3043722 -0.06304564 -0.13057925 -0.064661697 0.0061040264 -9.3043722 0 841400 -9.3043722 -9.3043722 0.018680293 0.0574005 -0.017049606 0.015689986 -9.3043722 0 841500 -9.3043722 -9.3043722 0.00049822236 -2.6253893e-05 -0.00033275618 0.0018536772 -9.3043722 0 841600 -9.3043722 -9.3043722 0.0020016801 -0.00076391202 0.00081387193 0.0059550805 -9.3043722 0 841700 -9.3043722 -9.3043722 -0.00020689351 -0.00020230981 -0.00021432894 -0.00020404177 -9.3043722 0 841761 -9.3043722 -9.3043722 8.5241321e-08 -3.1283912e-06 2.8671735e-06 5.1694167e-07 -9.3043722 0 Loop time of 2.26049 on 1 procs for 706 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30431048704 -9.30437221943 -9.30437221943 Force two-norm initial, final = 0.0428361 1.96466e-07 Force max component initial, final = 0.0267094 3.77855e-08 Final line search alpha, max atom move = 0.5 1.88927e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1573 | 2.1573 | 2.1573 | 0.0 | 95.44 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.18 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 0.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.04 Other | | 0.07832 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 841761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841761 -9.3044503 -9.3044503 -0.14345636 10.06885 -10.115088 -0.38413115 -9.3044503 0 841800 -9.3044576 -9.3044576 -3.0697677e-05 -0.0028361464 0.00024565793 0.0024983954 -9.3044576 0 841900 -9.3044576 -9.3044576 0.00027572764 0.00039698861 0.00010582205 0.00032437226 -9.3044576 0 Loop time of 0.306048 on 1 procs for 139 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 = -9.30445033279 -9.30445759823 -9.30445759823 Force two-norm initial, final = 0.0377491 1.39693e-06 Force max component initial, final = 0.0267435 1.04932e-06 Final line search alpha, max atom move = 1 1.04932e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28961 | 0.28961 | 0.28961 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 1.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.05 Other | | 0.01239 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841900 -9.3019195 -9.3019195 5.0088181 10.913456 -8.5915139 12.704513 -9.3019195 0 842000 -9.3020165 -9.3020165 0.094446733 0.097827769 -0.065354091 0.25086652 -9.3020165 0 842100 -9.3020172 -9.3020172 0.037738021 0.041785708 -0.014255151 0.085683506 -9.3020172 0 842200 -9.3020172 -9.3020172 0.025265885 0.030702476 -0.0051917362 0.050286915 -9.3020172 0 842300 -9.3020172 -9.3020172 5.0025883e-05 -0.0037217777 0.0010805278 0.0027913276 -9.3020172 0 842399 -9.3020172 -9.3020172 -0.0001334604 -0.00021127283 -0.00010490959 -8.4198776e-05 -9.3020172 0 Loop time of 1.42982 on 1 procs for 499 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30191945785 -9.30201720342 -9.30201720342 Force two-norm initial, final = 0.0503737 7.90884e-07 Force max component initial, final = 0.0335896 5.58561e-07 Final line search alpha, max atom move = 1 5.58561e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 91.01 Neigh | 0.0036333 | 0.0036333 | 0.0036333 | 0.0 | 0.25 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 1.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.109 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842399 -9.2966332 -9.2966332 10.282436 10.465309 -6.9181226 27.300122 -9.2966332 0 842400 -9.2966545 -9.2966545 -6.3636297 -4.8847867 -10.047982 -4.1581203 -9.2966545 0 842500 -9.2970228 -9.2970228 -1.5129854 -0.66610289 -1.9950769 -1.8777764 -9.2970228 0 842600 -9.2970322 -9.2970322 -0.086974029 -0.21732465 -0.087029699 0.043432267 -9.2970322 0 842700 -9.2970342 -9.2970342 0.12881309 0.026948608 0.36053136 -0.0010407078 -9.2970342 0 842800 -9.2970357 -9.2970357 0.012103041 0.015502478 0.0048471482 0.015959497 -9.2970357 0 842900 -9.2970357 -9.2970357 0.00088179103 0.00096740605 0.0010817284 0.00059623859 -9.2970357 0 843000 -9.2970357 -9.2970357 4.0862937e-05 3.7034162e-05 -1.7758324e-05 0.00010331297 -9.2970357 0 843082 -9.2970357 -9.2970357 7.9005707e-07 3.5400286e-06 2.9464031e-06 -4.1162604e-06 -9.2970357 0 Loop time of 2.17071 on 1 procs for 683 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 = -9.29663324711 -9.29703571306 -9.29703571306 Force two-norm initial, final = 0.0811754 3.84411e-08 Force max component initial, final = 0.0721909 1.08838e-08 Final line search alpha, max atom move = 1 1.08838e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 93.46 Neigh | 0.010708 | 0.010708 | 0.010708 | 0.0 | 0.49 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 0.93 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.11 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 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 : 843082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843082 -9.2893311 -9.2893311 14.951914 9.6535054 -5.4825217 40.684759 -9.2893311 0 843100 -9.290028 -9.290028 -1.1682878 -0.446131 -2.6166166 -0.44211564 -9.290028 0 843200 -9.2901476 -9.2901476 -0.16129496 -0.29077748 -0.0087939244 -0.18431347 -9.2901476 0 843300 -9.2901483 -9.2901483 0.077878295 0.053605416 0.069122049 0.11090742 -9.2901483 0 843400 -9.2901484 -9.2901484 0.0011986757 -0.0064797119 -0.0017089832 0.011784722 -9.2901484 0 843500 -9.2901484 -9.2901484 0.00065877587 -0.00021972846 -0.00082671149 0.0030227676 -9.2901484 0 843554 -9.2901484 -9.2901484 6.3689368e-05 1.3160825e-05 0.00010462215 7.3285124e-05 -9.2901484 0 Loop time of 1.75229 on 1 procs for 472 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28933107811 -9.29014838078 -9.29014838078 Force two-norm initial, final = 0.114146 5.03143e-07 Force max component initial, final = 0.107621 2.7692e-07 Final line search alpha, max atom move = 1 2.7692e-07 Iterations, force evaluations = 472 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.663 | 1.663 | 1.663 | 0.0 | 94.91 Neigh | 0.011945 | 0.011945 | 0.011945 | 0.0 | 0.68 Comm | 0.02779 | 0.02779 | 0.02779 | 0.0 | 1.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.03 Other | | 0.04882 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 843554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843554 -9.2811905 -9.2811905 16.821759 6.2143323 -3.592187 47.843132 -9.2811905 0 843600 -9.2822531 -9.2822531 -3.7351354 1.4904031 -6.7862748 -5.9095344 -9.2822531 0 843700 -9.2822842 -9.2822842 0.063984852 0.049494725 0.083982581 0.058477249 -9.2822842 0 843800 -9.2822844 -9.2822844 0.072192173 0.028441631 -0.014884079 0.20301897 -9.2822844 0 843900 -9.2822844 -9.2822844 -0.021318043 0.0062617552 0.0015862143 -0.0718021 -9.2822844 0 844000 -9.2822845 -9.2822845 0.0029052833 0.0037690816 0.0074471975 -0.0025004292 -9.2822845 0 844100 -9.2822845 -9.2822845 -0.00073468957 -0.0051391856 -0.00083074593 0.0037658628 -9.2822845 0 844200 -9.2822845 -9.2822845 -0.00082916723 0.0014448333 0.00045150106 -0.004383836 -9.2822845 0 844300 -9.2822845 -9.2822845 0.00085714336 0.0013040246 0.00046037896 0.00080702654 -9.2822845 0 844400 -9.2822845 -9.2822845 -4.3911962e-05 4.0620305e-07 -0.00017126251 3.9120424e-05 -9.2822845 0 844500 -9.2822845 -9.2822845 2.6426231e-05 -1.3046686e-05 4.8854525e-05 4.3470853e-05 -9.2822845 0 844600 -9.2822845 -9.2822845 7.1307108e-07 -3.1623608e-05 3.2779067e-05 9.8375434e-07 -9.2822845 0 844603 -9.2822845 -9.2822845 -1.2828933e-05 -1.4053227e-05 -1.2407348e-05 -1.2026224e-05 -9.2822845 0 Loop time of 3.10579 on 1 procs for 1049 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28119051274 -9.28228449469 -9.28228449469 Force two-norm initial, final = 0.131161 5.94833e-08 Force max component initial, final = 0.126619 3.72172e-08 Final line search alpha, max atom move = 1 3.72172e-08 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9353 | 2.9353 | 2.9353 | 0.0 | 94.51 Neigh | 0.013482 | 0.013482 | 0.013482 | 0.0 | 0.43 Comm | 0.04817 | 0.04817 | 0.04817 | 0.0 | 1.55 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.04 Other | | 0.1075 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844603 -9.273054 -9.273054 18.784874 4.4749001 -0.82450823 52.70423 -9.273054 0 844700 -9.2742888 -9.2742888 -0.15512616 -0.18308486 -0.099990514 -0.18230311 -9.2742888 0 844800 -9.2742945 -9.2742945 -0.1052427 -0.12355132 -0.10426769 -0.087909103 -9.2742945 0 844900 -9.2742947 -9.2742947 -0.050345387 -0.097713002 -0.040135978 -0.013187182 -9.2742947 0 845000 -9.2742949 -9.2742949 -0.020242924 -0.027615183 -0.074272436 0.041158846 -9.2742949 0 845100 -9.2742949 -9.2742949 -5.6929327e-05 -0.00097487604 -0.00058961787 0.0013937059 -9.2742949 0 845200 -9.2742949 -9.2742949 2.6602225e-05 1.4147713e-05 1.8882109e-05 4.6776852e-05 -9.2742949 0 845295 -9.2742949 -9.2742949 -4.3600067e-06 -4.5293469e-06 5.6123687e-08 -8.6067968e-06 -9.2742949 0 Loop time of 2.7992 on 1 procs for 692 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 = -9.2730540465 -9.27429486339 -9.27429486339 Force two-norm initial, final = 0.143276 2.65067e-08 Force max component initial, final = 0.139565 2.27899e-08 Final line search alpha, max atom move = 1 2.27899e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6637 | 2.6637 | 2.6637 | 0.0 | 95.16 Neigh | 0.015408 | 0.015408 | 0.015408 | 0.0 | 0.55 Comm | 0.041527 | 0.041527 | 0.041527 | 0.0 | 1.48 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.03 Other | | 0.07757 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 845295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845295 -9.2655891 -9.2655891 15.557116 -0.30008818 -1.8618315 48.833267 -9.2655891 0 845300 -9.2662301 -9.2662301 -50.945837 -56.420429 -57.705684 -38.711397 -9.2662301 0 845400 -9.2666927 -9.2666927 -0.26356412 1.297324 -0.39080137 -1.697215 -9.2666927 0 845500 -9.2666941 -9.2666941 -0.029229967 -0.050957852 0.006606219 -0.043338267 -9.2666941 0 845600 -9.2666943 -9.2666943 -0.014787332 0.011204107 -0.024280499 -0.031285604 -9.2666943 0 845700 -9.2666943 -9.2666943 -0.00071810904 1.148528e-05 0.00049372812 -0.0026595405 -9.2666943 0 845800 -9.2666943 -9.2666943 -0.00010039217 0.00016296859 -0.00042091914 -4.3225968e-05 -9.2666943 0 845900 -9.2666943 -9.2666943 1.6292861e-06 1.0600072e-06 1.5830637e-06 2.2447874e-06 -9.2666943 0 846000 -9.2666943 -9.2666943 -3.1757739e-10 2.0945091e-09 -6.304941e-09 3.2576997e-09 -9.2666943 0 846001 -9.2666943 -9.2666943 -3.1757739e-10 2.0945091e-09 -6.304941e-09 3.2576997e-09 -9.2666943 0 Loop time of 2.64904 on 1 procs for 706 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 = -9.26558914743 -9.26669430049 -9.26669430049 Force two-norm initial, final = 0.132582 2.22915e-10 Force max component initial, final = 0.129401 5.41318e-11 Final line search alpha, max atom move = 0.5 2.70659e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4888 | 2.4888 | 2.4888 | 0.0 | 93.95 Neigh | 0.012551 | 0.012551 | 0.012551 | 0.0 | 0.47 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 1.39 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.03 Other | | 0.1098 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 846001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846001 -9.2589274 -9.2589274 14.405838 -0.38025517 -1.3837022 44.981472 -9.2589274 0 846100 -9.2598577 -9.2598577 0.28108324 1.2251728 -2.0100819 1.6281588 -9.2598577 0 846200 -9.2598692 -9.2598692 0.01562627 -0.035100825 0.026584255 0.05539538 -9.2598692 0 846300 -9.2598694 -9.2598694 0.0003250913 0.010015229 -0.0021944552 -0.0068454997 -9.2598694 0 846400 -9.2598694 -9.2598694 -0.00084901368 -0.001093114 -0.0008757359 -0.00057819113 -9.2598694 0 846470 -9.2598694 -9.2598694 0.00019852147 0.00033097052 -0.00024939246 0.00051398634 -9.2598694 0 Loop time of 1.1852 on 1 procs for 469 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 = -9.25892738888 -9.25986938909 -9.25986938909 Force two-norm initial, final = 0.122165 1.766e-06 Force max component initial, final = 0.119268 1.36278e-06 Final line search alpha, max atom move = 1 1.36278e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 93.17 Neigh | 0.011942 | 0.011942 | 0.011942 | 0.0 | 1.01 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 1.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.04 Other | | 0.05451 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 846470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846470 -9.2531138 -9.2531138 12.966586 -1.5923346 -0.66166938 41.153761 -9.2531138 0 846500 -9.2538179 -9.2538179 -0.79605514 -1.901237 -0.96976377 0.48283536 -9.2538179 0 846600 -9.253881 -9.253881 0.42692466 0.91864906 0.25149208 0.11063284 -9.253881 0 846700 -9.2538834 -9.2538834 0.17562442 0.42683045 0.15963024 -0.059587429 -9.2538834 0 846800 -9.2538844 -9.2538844 -0.05185494 0.085833247 0.1734076 -0.41480567 -9.2538844 0 846900 -9.2538854 -9.2538854 0.0024390849 -0.0060997033 0.010114513 0.0033024451 -9.2538854 0 847000 -9.2538854 -9.2538854 0.0045913021 0.013554513 0.0012063431 -0.00098694947 -9.2538854 0 847100 -9.2538854 -9.2538854 0.00016215801 0.00015655661 0.00048232567 -0.00015240825 -9.2538854 0 847102 -9.2538854 -9.2538854 -0.00030875599 -9.7034e-05 -0.00052531285 -0.00030392111 -9.2538854 0 Loop time of 1.46318 on 1 procs for 632 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25311379253 -9.25388543774 -9.25388543774 Force two-norm initial, final = 0.111733 1.74452e-06 Force max component initial, final = 0.109184 1.39436e-06 Final line search alpha, max atom move = 1 1.39436e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 94.18 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 0.78 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 1.25 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.05 Other | | 0.05472 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847102 -9.2541138 -9.2541138 -0.46705847 -0.10905595 0.17607938 -1.4681988 -9.2541138 0 847200 -9.2541149 -9.2541149 -0.010823607 0.002849703 -0.014695143 -0.020625381 -9.2541149 0 847300 -9.2541149 -9.2541149 0.0055504727 -0.0025890153 -0.0032685318 0.022508965 -9.2541149 0 847400 -9.2541149 -9.2541149 0.00058568248 0.0013712093 0.00078441459 -0.00039857645 -9.2541149 0 847500 -9.2541149 -9.2541149 2.7329952e-05 -0.00011301634 0.00016103747 3.3968726e-05 -9.2541149 0 847600 -9.2541149 -9.2541149 1.9386816e-06 4.1214236e-06 4.9057478e-06 -3.2111266e-06 -9.2541149 0 847642 -9.2541149 -9.2541149 1.1804171e-07 6.7082251e-07 -7.3840198e-07 4.2170459e-07 -9.2541149 0 Loop time of 1.29411 on 1 procs for 540 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2541138307 -9.25411494385 -9.25411494385 Force two-norm initial, final = 0.00401785 3.54114e-09 Force max component initial, final = 0.00389732 1.96004e-09 Final line search alpha, max atom move = 1 1.96004e-09 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 1.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.04 Other | | 0.04484 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847642 -9.2483572 -9.2483572 11.74666 -1.5107689 -0.11547035 36.866218 -9.2483572 0 847700 -9.248938 -9.248938 0.82395451 1.4125502 -1.2381606 2.297474 -9.248938 0 847800 -9.2489654 -9.2489654 0.023467969 0.13597569 0.053441387 -0.11901317 -9.2489654 0 847900 -9.2489656 -9.2489656 -0.0029324639 -0.0092430331 0.0064673448 -0.0060217034 -9.2489656 0 848000 -9.2489656 -9.2489656 0.00041436365 0.0075217801 -0.0014907206 -0.0047879686 -9.2489656 0 848100 -9.2489656 -9.2489656 0.0025881322 -0.0016622691 0.0022138298 0.0072128361 -9.2489656 0 848200 -9.2489656 -9.2489656 -0.00044188458 0.00026364977 -0.00091531863 -0.00067398488 -9.2489656 0 848294 -9.2489656 -9.2489656 -0.00020883683 -0.00019353572 -0.00022945278 -0.00020352198 -9.2489656 0 Loop time of 1.61933 on 1 procs for 652 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24835717873 -9.24896558521 -9.24896558521 Force two-norm initial, final = 0.100014 9.82261e-07 Force max component initial, final = 0.097859 6.09341e-07 Final line search alpha, max atom move = 1 6.09341e-07 Iterations, force evaluations = 652 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 94.82 Neigh | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 0.55 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 1.12 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.04 Other | | 0.05589 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 848294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848294 -9.2441861 -9.2441861 9.8904021 -1.7360917 -0.01113426 31.418432 -9.2441861 0 848300 -9.2444793 -9.2444793 -6.2635816 -8.2606282 -7.838037 -2.6920798 -9.2444793 0 848400 -9.2446159 -9.2446159 -1.6282565 -4.8741436 -3.1660113 3.1553855 -9.2446159 0 848500 -9.2446312 -9.2446312 0.089346357 0.14496512 0.068699494 0.054374458 -9.2446312 0 848600 -9.2446314 -9.2446314 0.048248416 0.034805336 0.05453953 0.055400383 -9.2446314 0 848700 -9.2446317 -9.2446317 -0.084630285 -0.10092303 -0.088962844 -0.064004985 -9.2446317 0 848800 -9.2446317 -9.2446317 -0.0073556595 0.0093301041 -0.019940413 -0.01145667 -9.2446317 0 848900 -9.2446317 -9.2446317 0.0085893596 0.0094774671 0.0154762 0.00081441189 -9.2446317 0 849000 -9.2446317 -9.2446317 0.001772179 0.0017907485 0.0017700822 0.0017557061 -9.2446317 0 849100 -9.2446317 -9.2446317 -0.001355033 -0.0034213976 0.0015561499 -0.0021998513 -9.2446317 0 849200 -9.2446317 -9.2446317 -0.0015894258 -0.0044833294 -0.001434211 0.0011492628 -9.2446317 0 849300 -9.2446317 -9.2446317 -7.1401581e-05 -5.3704428e-05 -0.00020045911 3.99588e-05 -9.2446317 0 849377 -9.2446317 -9.2446317 1.7649263e-05 6.1418632e-05 2.014202e-05 -2.8612862e-05 -9.2446317 0 Loop time of 2.59411 on 1 procs for 1083 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24418614471 -9.24463170654 -9.24463170654 Force two-norm initial, final = 0.0852895 2.2216e-07 Force max component initial, final = 0.0834402 1.63194e-07 Final line search alpha, max atom move = 0.5 8.15968e-08 Iterations, force evaluations = 1083 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.454 | 2.454 | 2.454 | 0.0 | 94.60 Neigh | 0.0037444 | 0.0037444 | 0.0037444 | 0.0 | 0.14 Comm | 0.044385 | 0.044385 | 0.044385 | 0.0 | 1.71 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.05 Other | | 0.09057 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 849377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849377 -9.2407672 -9.2407672 8.1042644 -1.7252163 0.036089719 26.00192 -9.2407672 0 849400 -9.2410424 -9.2410424 -0.32257031 0.45221233 -1.2426551 -0.17726815 -9.2410424 0 849500 -9.2410756 -9.2410756 -0.025496936 -0.05741701 -0.040037155 0.020963357 -9.2410756 0 849600 -9.2410758 -9.2410758 0.012989239 0.063521266 -0.00066554477 -0.023888004 -9.2410758 0 849700 -9.2410758 -9.2410758 -0.0032289144 -0.021948332 0.0080443913 0.0042171973 -9.2410758 0 849800 -9.2410758 -9.2410758 6.9990092e-05 0.0022379249 0.00039341634 -0.0024213709 -9.2410758 0 849878 -9.2410758 -9.2410758 3.090362e-08 5.2679587e-08 4.8742404e-06 -4.8342091e-06 -9.2410758 0 Loop time of 1.82272 on 1 procs for 501 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2407672085 -9.24107584674 -9.24107584674 Force two-norm initial, final = 0.0706318 5.52258e-08 Force max component initial, final = 0.0690856 1.336e-08 Final line search alpha, max atom move = 0.5 6.68001e-09 Iterations, force evaluations = 501 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7093 | 1.7093 | 1.7093 | 0.0 | 93.78 Neigh | 0.0038736 | 0.0038736 | 0.0038736 | 0.0 | 0.21 Comm | 0.037698 | 0.037698 | 0.037698 | 0.0 | 2.07 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.03 Other | | 0.0712 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 849878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849878 -9.2380547 -9.2380547 6.4121561 -1.5505491 0.049550373 20.737467 -9.2380547 0 849900 -9.2382289 -9.2382289 -0.28876954 -0.45814735 -0.21789221 -0.19026905 -9.2382289 0 850000 -9.2382529 -9.2382529 -0.004088292 0.14447939 -0.082814084 -0.073930186 -9.2382529 0 850100 -9.2382534 -9.2382534 -0.082785114 0.0034140867 -0.24427593 -0.0074934943 -9.2382534 0 850200 -9.2382535 -9.2382535 -0.0032302804 -0.017087443 -0.018955795 0.026352397 -9.2382535 0 850300 -9.2382536 -9.2382536 0.0057297284 0.015780372 0.012595952 -0.011187139 -9.2382536 0 850400 -9.2382536 -9.2382536 -0.00065480571 0.00095942545 -0.00087364534 -0.0020501973 -9.2382536 0 850488 -9.2382536 -9.2382536 1.5385531e-05 1.6766752e-05 1.7020307e-05 1.2369535e-05 -9.2382536 0 Loop time of 1.70922 on 1 procs for 610 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 = -9.23805465912 -9.23825361697 -9.23825361697 Force two-norm initial, final = 0.0563647 7.9346e-08 Force max component initial, final = 0.0551188 4.52513e-08 Final line search alpha, max atom move = 1 4.52513e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 93.81 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 1.39 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 1.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.04 Other | | 0.06348 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 850488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850488 -9.2360077 -9.2360077 4.8166186 -1.2663571 0.044038802 15.672174 -9.2360077 0 850500 -9.2360992 -9.2360992 0.68218444 1.1239371 0.24552368 0.67709256 -9.2360992 0 850600 -9.2361228 -9.2361228 0.058758617 0.065418967 0.053025192 0.057831693 -9.2361228 0 850700 -9.236123 -9.236123 0.00089897967 -0.022260025 0.066233424 -0.04127646 -9.236123 0 850800 -9.236123 -9.236123 -0.00046029162 -0.0014118035 -0.003970967 0.0040018956 -9.236123 0 850900 -9.236123 -9.236123 0.004068627 0.0021893683 0.007862985 0.0021535277 -9.236123 0 850977 -9.236123 -9.236123 -6.2234351e-05 0.00028176476 -0.00024719474 -0.00022127308 -9.236123 0 Loop time of 1.59846 on 1 procs for 489 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 = -9.23600767387 -9.23612300991 -9.23612300991 Force two-norm initial, final = 0.0426174 1.18808e-06 Force max component initial, final = 0.0416683 7.4933e-07 Final line search alpha, max atom move = 1 7.4933e-07 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 93.21 Neigh | 0.0042574 | 0.0042574 | 0.0042574 | 0.0 | 0.27 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 1.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.07422 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850977 -9.2345934 -9.2345934 3.308637 -0.91359771 0.027839973 10.811669 -9.2345934 0 851000 -9.2346445 -9.2346445 -0.51983028 -0.34085004 -0.54526821 -0.67337258 -9.2346445 0 851100 -9.2346491 -9.2346491 -0.0035528682 0.01701961 -0.011619159 -0.016059056 -9.2346491 0 851200 -9.2346491 -9.2346491 0.0090970897 0.010193706 -0.010215987 0.02731355 -9.2346491 0 851250 -9.2346491 -9.2346491 -0.001088797 -0.00096913539 -0.0019871757 -0.00031007978 -9.2346491 0 Loop time of 0.803806 on 1 procs for 273 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 = -9.23459336535 -9.23464914457 -9.23464914457 Force two-norm initial, final = 0.0294096 5.99692e-06 Force max component initial, final = 0.0287522 5.28543e-06 Final line search alpha, max atom move = 1 5.28543e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 95.55 Neigh | 0.0038321 | 0.0038321 | 0.0038321 | 0.0 | 0.48 Comm | 0.007865 | 0.007865 | 0.007865 | 0.0 | 0.98 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.04 Other | | 0.02364 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 851250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851250 -9.2337883 -9.2337883 1.8733533 -0.52524956 0.0047939601 6.1405156 -9.2337883 0 851300 -9.2338061 -9.2338061 -0.0072064297 -0.030350495 -0.070614563 0.079345769 -9.2338061 0 851400 -9.2338066 -9.2338066 -0.0026055259 -0.00037558824 -0.0025461334 -0.0048948562 -9.2338066 0 851500 -9.2338066 -9.2338066 -3.348391e-05 -0.0025326231 -1.3807893e-05 0.0024459793 -9.2338066 0 851536 -9.2338066 -9.2338066 -7.9732664e-05 -2.3055821e-05 -7.7731472e-05 -0.0001384107 -9.2338066 0 Loop time of 1.26142 on 1 procs for 286 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23378825355 -9.23380655301 -9.23380655301 Force two-norm initial, final = 0.016705 5.09222e-07 Force max component initial, final = 0.0163326 3.68147e-07 Final line search alpha, max atom move = 1 3.68147e-07 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 94.78 Neigh | 0.017206 | 0.017206 | 0.017206 | 0.0 | 1.36 Comm | 0.0078702 | 0.0078702 | 0.0078702 | 0.0 | 0.62 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.03 Other | | 0.04044 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 851536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851536 -9.2335789 -9.2335789 0.49787517 -0.12204147 -0.016981391 1.6326484 -9.2335789 0 851600 -9.2335801 -9.2335801 -0.030247203 -0.029965425 -0.047238702 -0.013537482 -9.2335801 0 851700 -9.2335802 -9.2335802 -0.022252351 0.0019081909 -0.026348113 -0.04231713 -9.2335802 0 851800 -9.2335802 -9.2335802 -0.0012035489 0.00084318355 -0.00012427714 -0.0043295532 -9.2335802 0 851900 -9.2335802 -9.2335802 -0.0010947552 -0.0016624211 -0.001222036 -0.00039980847 -9.2335802 0 852000 -9.2335802 -9.2335802 -0.0039705531 -0.0065451592 -0.0054843666 0.00011786651 -9.2335802 0 852100 -9.2335802 -9.2335802 -0.00025639988 -0.00031093223 -0.00051878635 6.0518928e-05 -9.2335802 0 852200 -9.2335802 -9.2335802 -0.0003808902 -0.00070857417 -0.00069796236 0.00026386593 -9.2335802 0 852206 -9.2335802 -9.2335802 0.00010563206 0.00016656999 0.00011511475 3.521142e-05 -9.2335802 0 Loop time of 2.41648 on 1 procs for 670 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23357888654 -9.23358020259 -9.23358020259 Force two-norm initial, final = 0.00443817 5.78702e-07 Force max component initial, final = 0.00434295 4.43098e-07 Final line search alpha, max atom move = 1 4.43098e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2553 | 2.2553 | 2.2553 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072266 | 0.072266 | 0.072266 | 0.0 | 2.99 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.03 Other | | 0.08799 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852206 -9.2339621 -9.2339621 -0.83680696 0.2728866 -0.040917557 -2.7423899 -9.2339621 0 852300 -9.2339658 -9.2339658 0.064704749 0.099585857 0.045803605 0.048724784 -9.2339658 0 852400 -9.2339659 -9.2339659 -0.0073883108 -0.036962894 0.0029586185 0.011839343 -9.2339659 0 852500 -9.2339659 -9.2339659 0.0037744456 0.0061001973 0.0062834888 -0.0010603494 -9.2339659 0 852600 -9.2339659 -9.2339659 0.00012206903 0.0001314777 0.00022181485 1.2914543e-05 -9.2339659 0 852700 -9.2339659 -9.2339659 -4.2175422e-06 -3.427057e-06 -4.3485864e-06 -4.8769833e-06 -9.2339659 0 852735 -9.2339659 -9.2339659 -1.3349986e-08 -1.9695123e-08 -5.7354558e-08 3.6999723e-08 -9.2339659 0 Loop time of 1.56675 on 1 procs for 529 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23396211279 -9.23396589578 -9.23396589578 Force two-norm initial, final = 0.00747068 2.41983e-10 Force max component initial, final = 0.00729511 1.52565e-10 Final line search alpha, max atom move = 1 1.52565e-10 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 95.47 Neigh | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 1.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.05332 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852735 -9.2349451 -9.2349451 -2.1456786 0.64191824 -0.064015461 -7.0149385 -9.2349451 0 852800 -9.2349694 -9.2349694 0.094973032 0.10337491 -0.037539098 0.21908329 -9.2349694 0 852900 -9.2349701 -9.2349701 -0.0045584454 -0.074768311 0.063115607 -0.0020226324 -9.2349701 0 853000 -9.2349703 -9.2349703 0.015717388 0.10350693 0.025307487 -0.081662252 -9.2349703 0 853100 -9.2349703 -9.2349703 -0.0046671633 -0.0036018795 -0.0043732799 -0.0060263304 -9.2349703 0 853200 -9.2349704 -9.2349704 0.00042474924 -7.9758295e-05 0.0017101566 -0.00035615062 -9.2349704 0 853300 -9.2349704 -9.2349704 -2.8385624e-05 -0.00022753395 -2.1396794e-05 0.00016377387 -9.2349704 0 853369 -9.2349704 -9.2349704 2.4512146e-05 2.8782451e-05 2.3655794e-05 2.1098194e-05 -9.2349704 0 Loop time of 1.81664 on 1 procs for 634 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23494511519 -9.23497035152 -9.23497035152 Force two-norm initial, final = 0.0190945 1.14812e-07 Force max component initial, final = 0.0186598 7.65524e-08 Final line search alpha, max atom move = 1 7.65524e-08 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7371 | 1.7371 | 1.7371 | 0.0 | 95.62 Neigh | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 0.12 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.99 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.05851 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853369 -9.2365453 -9.2365453 -3.4426125 0.96796117 -0.083969709 -11.211829 -9.2365453 0 853400 -9.2366059 -9.2366059 -0.87537523 0.58572103 -1.5911556 -1.6206911 -9.2366059 0 853500 -9.236611 -9.236611 -0.018449037 -0.047103181 0.0060389849 -0.014282914 -9.236611 0 853600 -9.236611 -9.236611 0.0234582 0.015946577 0.020051079 0.034376944 -9.236611 0 853700 -9.236611 -9.236611 -0.020795186 -0.025226787 -0.030625282 -0.0065334897 -9.236611 0 853800 -9.236611 -9.236611 5.365582e-05 5.2977361e-06 -6.149599e-06 0.00016181932 -9.236611 0 853880 -9.236611 -9.236611 2.3226557e-06 8.6085484e-06 -5.1607122e-06 3.520131e-06 -9.236611 0 Loop time of 1.43561 on 1 procs for 511 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2365452922 -9.23661104264 -9.23661104264 Force two-norm initial, final = 0.0305042 3.96988e-08 Force max component initial, final = 0.0298202 2.28917e-08 Final line search alpha, max atom move = 0.5 1.14459e-08 Iterations, force evaluations = 511 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 95.44 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.16 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 1.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.05 Other | | 0.04739 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 853880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853880 -9.2387898 -9.2387898 -4.7401157 1.2317661 -0.098187351 -15.353926 -9.2387898 0 853900 -9.2388973 -9.2388973 -0.19621668 -0.26139624 -0.58236987 0.25511609 -9.2388973 0 854000 -9.2389156 -9.2389156 -0.35258116 -0.28852156 -0.38481131 -0.38441061 -9.2389156 0 854100 -9.2389157 -9.2389157 -0.00429134 -0.0028196971 -0.00046199414 -0.0095923287 -9.2389157 0 854200 -9.2389157 -9.2389157 -2.1467568e-05 4.2118768e-05 0.00022022696 -0.00032674843 -9.2389157 0 854290 -9.2389157 -9.2389157 5.1426159e-06 -1.441276e-06 2.4666079e-06 1.4402516e-05 -9.2389157 0 Loop time of 1.60765 on 1 procs for 410 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23878980864 -9.23891565991 -9.23891565991 Force two-norm initial, final = 0.0417523 2.01618e-07 Force max component initial, final = 0.0408295 5.16938e-08 Final line search alpha, max atom move = 0.5 2.58469e-08 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 93.86 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 1.21 Comm | 0.01225 | 0.01225 | 0.01225 | 0.0 | 0.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.03 Other | | 0.06645 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 854290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854290 -9.2417145 -9.2417145 -6.0473016 1.4112237 -0.10201286 -19.451116 -9.2417145 0 854300 -9.2418801 -9.2418801 -0.31539863 -3.7303235 2.505755 0.27837259 -9.2418801 0 854400 -9.2419194 -9.2419194 -0.12095554 -0.023638703 -0.36047596 0.021248032 -9.2419194 0 854500 -9.2419199 -9.2419199 -0.055417453 0.1365714 -0.18521388 -0.11760988 -9.2419199 0 854600 -9.2419204 -9.2419204 -0.0034525157 -0.17842702 0.11666114 0.051408331 -9.2419204 0 854700 -9.2419208 -9.2419208 -0.022839331 -0.049647971 -0.032491757 0.013621735 -9.2419208 0 854800 -9.2419208 -9.2419208 -0.0027105643 0.0072590909 -0.003976304 -0.01141448 -9.2419208 0 854900 -9.2419208 -9.2419208 -0.00051967635 -0.0009602523 0.0012720021 -0.0018707788 -9.2419208 0 855000 -9.2419208 -9.2419208 2.4638109e-06 -8.060301e-05 3.4447664e-05 5.3546779e-05 -9.2419208 0 855100 -9.2419208 -9.2419208 8.2884608e-05 6.4313725e-06 0.00017472008 6.750237e-05 -9.2419208 0 855105 -9.2419208 -9.2419208 -8.7022272e-05 -0.00012363293 -9.1597803e-05 -4.5836085e-05 -9.2419208 0 Loop time of 2.08234 on 1 procs for 815 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2417145216 -9.24192082398 -9.24192082398 Force two-norm initial, final = 0.0528629 4.41293e-07 Force max component initial, final = 0.0517118 3.28569e-07 Final line search alpha, max atom move = 1 3.28569e-07 Iterations, force evaluations = 815 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 94.25 Neigh | 0.0032973 | 0.0032973 | 0.0032973 | 0.0 | 0.16 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.09 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.09266 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 855105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855105 -9.245367 -9.245367 -6.7495727 2.3091364 -0.0031379771 -22.554717 -9.245367 0 855200 -9.2456689 -9.2456689 0.10830488 0.023019479 0.39343841 -0.091543235 -9.2456689 0 855300 -9.2456692 -9.2456692 -0.012342626 -0.011601212 -0.00026463904 -0.025162027 -9.2456692 0 855400 -9.2456693 -9.2456693 0.001161472 0.001632089 -0.00068385467 0.0025361817 -9.2456693 0 855490 -9.2456693 -9.2456693 3.6078677e-05 3.2534178e-05 4.6577125e-05 2.9124727e-05 -9.2456693 0 Loop time of 1.18324 on 1 procs for 385 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 = -9.24536695226 -9.24566928514 -9.24566928514 Force two-norm initial, final = 0.0615217 3.85799e-07 Force max component initial, final = 0.0599435 1.23745e-07 Final line search alpha, max atom move = 0.5 6.18723e-08 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 94.29 Neigh | 0.0091271 | 0.0091271 | 0.0091271 | 0.0 | 0.77 Comm | 0.010647 | 0.010647 | 0.010647 | 0.0 | 0.90 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Other | | 0.04739 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 855490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855490 -9.2498289 -9.2498289 -7.4920071 3.0724657 0.10234252 -25.65083 -9.2498289 0 855500 -9.2501241 -9.2501241 -10.549009 -23.507979 -4.7599946 -3.3790526 -9.2501241 0 855600 -9.2502297 -9.2502297 -0.1363746 0.18946008 -0.71567794 0.11709407 -9.2502297 0 855700 -9.2502299 -9.2502299 -0.0060074905 -0.0047916172 -0.032238116 0.019007262 -9.2502299 0 855800 -9.25023 -9.25023 0.0042391273 -0.0032444016 0.0076306 0.0083311835 -9.25023 0 855900 -9.25023 -9.25023 0.00019091832 0.00031605957 0.00042617694 -0.00016948157 -9.25023 0 855973 -9.25023 -9.25023 -8.1175672e-05 -0.00015794295 7.3947484e-05 -0.00015953155 -9.25023 0 Loop time of 1.55725 on 1 procs for 483 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 = -9.24982891869 -9.25022997093 -9.25022997093 Force two-norm initial, final = 0.0701556 6.34371e-07 Force max component initial, final = 0.0681454 4.23831e-07 Final line search alpha, max atom move = 1 4.23831e-07 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 93.89 Neigh | 0.0067954 | 0.0067954 | 0.0067954 | 0.0 | 0.44 Comm | 0.033586 | 0.033586 | 0.033586 | 0.0 | 2.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.03 Other | | 0.0542 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 855973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855973 -9.2550758 -9.2550758 -10.025079 1.0616829 0.040066134 -31.176985 -9.2550758 0 856000 -9.2555815 -9.2555815 1.2450867 2.3631488 1.3835208 -0.011409486 -9.2555815 0 856100 -9.2556409 -9.2556409 0.30067209 0.33885667 0.087765129 0.47539446 -9.2556409 0 856200 -9.2556418 -9.2556418 0.19352972 0.2954872 0.10326318 0.18183877 -9.2556418 0 856300 -9.2556425 -9.2556425 0.13194329 0.14904803 0.090201239 0.15658059 -9.2556425 0 856400 -9.2556439 -9.2556439 0.095623364 -0.33014856 0.53736508 0.079653572 -9.2556439 0 856500 -9.2556442 -9.2556442 0.010786465 0.044492384 0.016641929 -0.028774917 -9.2556442 0 856600 -9.2556442 -9.2556442 0.0079808937 0.019548178 -0.021583837 0.02597834 -9.2556442 0 856700 -9.2556442 -9.2556442 -0.00083712701 -0.0020545475 -0.0012640749 0.00080724136 -9.2556442 0 856800 -9.2556442 -9.2556442 0.00046968832 0.00091226149 0.00082959952 -0.00033279606 -9.2556442 0 856900 -9.2556442 -9.2556442 -1.1446481e-06 -1.2768951e-06 -2.4763693e-06 3.1931997e-07 -9.2556442 0 857000 -9.2556442 -9.2556442 8.0444965e-08 1.2903783e-07 7.5869054e-08 3.6428013e-08 -9.2556442 0 857100 -9.2556442 -9.2556442 6.5156427e-10 1.64448e-09 -1.1601037e-11 3.2181383e-10 -9.2556442 0 857108 -9.2556442 -9.2556442 1.1338574e-10 1.9602968e-10 -4.6533374e-11 1.9066091e-10 -9.2556442 0 Loop time of 2.88874 on 1 procs for 1135 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25507578743 -9.25564417658 -9.25564417658 Force two-norm initial, final = 0.0845529 8.06941e-13 Force max component initial, final = 0.0827925 5.20262e-13 Final line search alpha, max atom move = 1 5.20262e-13 Iterations, force evaluations = 1135 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7382 | 2.7382 | 2.7382 | 0.0 | 94.79 Neigh | 0.0088096 | 0.0088096 | 0.0088096 | 0.0 | 0.30 Comm | 0.03366 | 0.03366 | 0.03366 | 0.0 | 1.17 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.05 Other | | 0.1064 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 857108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857108 -9.2611704 -9.2611704 -11.907321 -0.3463189 0.15071475 -35.526359 -9.2611704 0 857200 -9.261906 -9.261906 -0.35750343 -0.38959229 -0.028684603 -0.65423341 -9.261906 0 857300 -9.2619156 -9.2619156 0.0002999604 0.003203551 -0.00040154065 -0.0019021292 -9.2619156 0 857400 -9.2619156 -9.2619156 -0.044994273 -0.039040358 -0.078504425 -0.017438035 -9.2619156 0 857500 -9.2619156 -9.2619156 -5.7169708e-05 0.00037654429 0.00010506632 -0.00065311974 -9.2619156 0 857541 -9.2619156 -9.2619156 2.9640127e-05 0.00028157261 -1.7554496e-05 -0.00017509774 -9.2619156 0 Loop time of 1.67411 on 1 procs for 433 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26117036103 -9.26191561695 -9.26191561695 Force two-norm initial, final = 0.0962286 1.17942e-06 Force max component initial, final = 0.0942934 7.46839e-07 Final line search alpha, max atom move = 1 7.46839e-07 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 94.25 Neigh | 0.018025 | 0.018025 | 0.018025 | 0.0 | 1.08 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 0.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.0636 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 857541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857541 -9.2682275 -9.2682275 -12.860369 -1.3055449 0.59675743 -37.872319 -9.2682275 0 857600 -9.2690577 -9.2690577 -0.15417036 -0.73356313 -0.060235934 0.33128799 -9.2690577 0 857700 -9.2690991 -9.2690991 -0.046374819 -0.10611737 -0.090999605 0.057992516 -9.2690991 0 857800 -9.2691004 -9.2691004 0.022659098 0.022694211 0.023350393 0.021932691 -9.2691004 0 857900 -9.2691005 -9.2691005 -0.043234231 -0.07369359 -0.025074844 -0.030934259 -9.2691005 0 858000 -9.2691005 -9.2691005 -0.00034784403 -0.0017362128 0.0017231307 -0.00103045 -9.2691005 0 858100 -9.2691005 -9.2691005 0.0026252177 0.0037524081 0.0017768919 0.0023463533 -9.2691005 0 858200 -9.2691005 -9.2691005 0.00055685295 0.0007972515 0.00021967904 0.00065362832 -9.2691005 0 858258 -9.2691005 -9.2691005 -1.9274081e-07 -8.9349947e-08 -5.4801399e-07 5.9141501e-08 -9.2691005 0 Loop time of 2.86803 on 1 procs for 717 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26822752575 -9.26910047714 -9.26910047714 Force two-norm initial, final = 0.102722 1.76812e-08 Force max component initial, final = 0.100458 3.6613e-09 Final line search alpha, max atom move = 0.5 1.83065e-09 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5695 | 2.5695 | 2.5695 | 0.0 | 89.59 Neigh | 0.072028 | 0.072028 | 0.072028 | 0.0 | 2.51 Comm | 0.045083 | 0.045083 | 0.045083 | 0.0 | 1.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.1804 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 858258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858258 -9.2759729 -9.2759729 -13.090435 -1.0512092 1.1645033 -39.384598 -9.2759729 0 858300 -9.2768645 -9.2768645 -0.20324596 -0.072802166 -0.67617933 0.13924361 -9.2768645 0 858400 -9.2769291 -9.2769291 -0.97871149 -1.1927023 -1.4795859 -0.26384627 -9.2769291 0 858500 -9.2769336 -9.2769336 -0.47539486 -0.43746239 -0.6782684 -0.31045379 -9.2769336 0 858600 -9.2769362 -9.2769362 0.36051593 0.22831891 0.46956107 0.3836678 -9.2769362 0 858700 -9.2769395 -9.2769395 -0.012425343 -0.0043324132 -0.0038308194 -0.029112797 -9.2769395 0 858800 -9.2769395 -9.2769395 -0.0028746629 -0.0085272291 -0.0095310748 0.0094343154 -9.2769395 0 858900 -9.2769395 -9.2769395 0.0010620629 0.0011632232 0.0011535106 0.00086945483 -9.2769395 0 858962 -9.2769395 -9.2769395 -2.667604e-05 -5.4734989e-05 -5.7476054e-05 3.2182923e-05 -9.2769395 0 Loop time of 1.91039 on 1 procs for 704 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27597285999 -9.27693950882 -9.27693950882 Force two-norm initial, final = 0.106843 4.03977e-07 Force max component initial, final = 0.104404 1.52274e-07 Final line search alpha, max atom move = 0.5 7.61372e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7976 | 1.7976 | 1.7976 | 0.0 | 94.10 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 0.74 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 1.10 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Other | | 0.07653 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 858962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858962 -9.2840111 -9.2840111 -13.607532 -3.3426419 1.8630271 -39.342983 -9.2840111 0 859000 -9.2849336 -9.2849336 -0.92105468 -1.2868368 -0.46737109 -1.0089562 -9.2849336 0 859100 -9.2849876 -9.2849876 -0.11708445 -0.72091048 0.78991502 -0.42025788 -9.2849876 0 859200 -9.2849917 -9.2849917 -0.14317691 0.10614188 -0.32481585 -0.21085677 -9.2849917 0 859300 -9.2849951 -9.2849951 -0.026485182 0.0042679815 -0.011099387 -0.07262414 -9.2849951 0 859400 -9.2849954 -9.2849954 -0.00041654894 -0.0012750619 0.0023925496 -0.0023671345 -9.2849954 0 859500 -9.2849954 -9.2849954 -7.8208186e-06 7.2332816e-06 2.5674252e-05 -5.6369989e-05 -9.2849954 0 859600 -9.2849954 -9.2849954 -8.7527024e-06 7.3159502e-06 -1.1906228e-05 -2.166783e-05 -9.2849954 0 859631 -9.2849954 -9.2849954 8.7371091e-06 1.2515476e-05 2.8163755e-07 1.3414213e-05 -9.2849954 0 Loop time of 1.86427 on 1 procs for 669 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28401105703 -9.28499537952 -9.28499537952 Force two-norm initial, final = 0.10715 5.34499e-08 Force max component initial, final = 0.104228 3.55406e-08 Final line search alpha, max atom move = 1 3.55406e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7428 | 1.7428 | 1.7428 | 0.0 | 93.48 Neigh | 0.012714 | 0.012714 | 0.012714 | 0.0 | 0.68 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 1.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.04 Other | | 0.08882 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 859631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859631 -9.2917535 -9.2917535 -12.853416 -5.2787696 3.1425377 -36.424017 -9.2917535 0 859700 -9.2925679 -9.2925679 -0.019404575 -0.16700774 -0.36689875 0.47569277 -9.2925679 0 859800 -9.29261 -9.29261 -0.46305236 -0.31996035 -0.81094781 -0.25824891 -9.29261 0 859900 -9.2926117 -9.2926117 -0.096187793 -0.054708048 -0.17444112 -0.059414212 -9.2926117 0 860000 -9.2926119 -9.2926119 0.0011009305 0.0087305083 0.00038280913 -0.0058105259 -9.2926119 0 860100 -9.2926119 -9.2926119 -0.00033361628 0.0007428436 0.0018246118 -0.0035683042 -9.2926119 0 860200 -9.2926119 -9.2926119 -2.9947861e-05 0.00020629613 -0.00020843374 -8.770597e-05 -9.2926119 0 860263 -9.2926119 -9.2926119 6.418344e-05 8.5402097e-05 0.00010357961 3.5686066e-06 -9.2926119 0 Loop time of 1.67388 on 1 procs for 632 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29175348751 -9.29261189109 -9.29261189109 Force two-norm initial, final = 0.100109 3.56066e-07 Force max component initial, final = 0.0964363 2.74064e-07 Final line search alpha, max atom move = 1 2.74064e-07 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5736 | 1.5736 | 1.5736 | 0.0 | 94.01 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 1.63 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 1.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.05373 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 860263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860263 -9.2983677 -9.2983677 -11.138082 -7.5885269 4.3281203 -30.153838 -9.2983677 0 860300 -9.2989103 -9.2989103 -9.449933 -13.123176 -9.167088 -6.0595348 -9.2989103 0 860400 -9.2989443 -9.2989443 -0.14634599 0.27434592 -0.47082233 -0.24256156 -9.2989443 0 860500 -9.2989473 -9.2989473 -0.18837745 0.047339726 -0.10607669 -0.50639537 -9.2989473 0 860600 -9.29895 -9.29895 -0.047521265 -0.12719511 -0.041778542 0.026409857 -9.29895 0 860700 -9.2989515 -9.2989515 0.010046513 0.054669807 0.013442187 -0.037972454 -9.2989515 0 860800 -9.2989515 -9.2989515 -0.0003739555 -0.00020935831 -0.00034738723 -0.00056512097 -9.2989515 0 860815 -9.2989515 -9.2989515 0.00022944029 0.00035120014 0.00018153402 0.00015558671 -9.2989515 0 Loop time of 1.30639 on 1 procs for 552 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2983677349 -9.29895149257 -9.29895149257 Force two-norm initial, final = 0.0849987 1.4309e-06 Force max component initial, final = 0.0797892 9.28909e-07 Final line search alpha, max atom move = 1 9.28909e-07 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 94.55 Neigh | 0.0076573 | 0.0076573 | 0.0076573 | 0.0 | 0.59 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 1.19 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.04715 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 860815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860815 -9.3028404 -9.3028404 -7.2635551 -9.0520305 7.0231969 -19.761832 -9.3028404 0 860900 -9.3030872 -9.3030872 -0.13254304 -0.1633912 -0.09914812 -0.1350898 -9.3030872 0 861000 -9.3030891 -9.3030891 -0.012593085 -0.087901123 0.082658974 -0.032537106 -9.3030891 0 861100 -9.3030895 -9.3030895 -0.051846517 0.0037374125 -0.1594151 0.00013814158 -9.3030895 0 861200 -9.3030899 -9.3030899 -0.00087170827 0.0055958729 0.041190195 -0.049401193 -9.3030899 0 861300 -9.3030899 -9.3030899 -0.0082250845 -0.015740004 -0.015480319 0.0065450692 -9.3030899 0 861400 -9.3030899 -9.3030899 0.028168803 0.026287697 0.043267298 0.014951414 -9.3030899 0 861500 -9.3030899 -9.3030899 -0.012121143 -0.0099525087 0.0024300889 -0.028841008 -9.3030899 0 861600 -9.30309 -9.30309 -0.0002326485 -0.0011251548 -0.0010937342 0.0015209435 -9.30309 0 861669 -9.30309 -9.30309 0.00019124627 0.00010765536 9.613095e-05 0.00036995249 -9.30309 0 Loop time of 2.33914 on 1 procs for 854 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30284043696 -9.30308995268 -9.30308995268 Force two-norm initial, final = 0.0615904 1.74062e-06 Force max component initial, final = 0.0522683 9.78577e-07 Final line search alpha, max atom move = 1 9.78577e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2228 | 2.2228 | 2.2228 | 0.0 | 95.03 Neigh | 0.0075557 | 0.0075557 | 0.0075557 | 0.0 | 0.32 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 1.03 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.04 Other | | 0.08353 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861669 -9.30455 -9.30455 -2.7344876 -9.929368 9.028143 -7.302238 -9.30455 0 861700 -9.3045867 -9.3045867 0.19011957 0.14405196 -0.095606706 0.52191346 -9.3045867 0 861800 -9.3045886 -9.3045886 0.060672669 -0.1333353 0.14596931 0.16938399 -9.3045886 0 861900 -9.3045888 -9.3045888 0.01470048 0.032452696 0.053861168 -0.042212425 -9.3045888 0 862000 -9.3045889 -9.3045889 0.052575835 0.015962507 0.012686569 0.12907843 -9.3045889 0 862100 -9.3045889 -9.3045889 0.0013737136 0.0016846771 0.0014011583 0.0010353054 -9.3045889 0 862200 -9.3045889 -9.3045889 0.00018278276 -9.9362284e-05 -0.00019285485 0.0008405654 -9.3045889 0 862235 -9.3045889 -9.3045889 2.6733046e-06 1.1755718e-05 4.8271487e-05 -5.2007291e-05 -9.3045889 0 Loop time of 1.66324 on 1 procs for 566 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30454998476 -9.30458887562 -9.30458887562 Force two-norm initial, final = 0.0406441 2.56147e-07 Force max component initial, final = 0.0262553 1.37521e-07 Final line search alpha, max atom move = 1 1.37521e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5704 | 1.5704 | 1.5704 | 0.0 | 94.42 Neigh | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 0.15 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 0.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.07489 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 862235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862235 -9.3037091 -9.3037091 1.6246812 -9.7988223 10.292799 4.3800674 -9.3037091 0 862300 -9.303727 -9.303727 -0.044867212 -0.049360205 -0.0089486133 -0.076292818 -9.303727 0 862400 -9.3037272 -9.3037272 -0.021123174 -0.10040935 0.032570254 0.0044695756 -9.3037272 0 862500 -9.3037272 -9.3037272 -0.00034929573 0.0022743945 -0.0072528148 0.0039305331 -9.3037272 0 862600 -9.3037272 -9.3037272 0.020911555 0.035658376 0.01818047 0.0088958188 -9.3037272 0 862700 -9.3037272 -9.3037272 0.0084961733 0.011017654 0.0069932759 0.0074775901 -9.3037272 0 862743 -9.3037272 -9.3037272 -0.00026542474 -6.4716586e-05 -0.00086557896 0.00013402132 -9.3037272 0 Loop time of 1.39315 on 1 procs for 508 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30370911319 -9.30372719809 -9.30372719809 Force two-norm initial, final = 0.0394091 2.62814e-06 Force max component initial, final = 0.0272134 2.28807e-06 Final line search alpha, max atom move = 1 2.28807e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 93.24 Neigh | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.11 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 2.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.03 Other | | 0.05599 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862743 -9.3011795 -9.3011795 5.0856747 -8.0853144 10.527631 12.814707 -9.3011795 0 862800 -9.3012751 -9.3012751 -0.95755439 -2.1398901 -0.70997898 -0.022794109 -9.3012751 0 862900 -9.3012772 -9.3012772 0.02348062 -0.0031678647 0.0062848459 0.067324878 -9.3012772 0 863000 -9.3012772 -9.3012772 0.0074384786 0.010249955 0.0052145703 0.0068509101 -9.3012772 0 863100 -9.3012772 -9.3012772 -0.0011125773 -0.0011348417 -0.0069874849 0.0047845948 -9.3012772 0 863145 -9.3012772 -9.3012772 0.00026113617 0.00056202426 0.00032492349 -0.00010353925 -9.3012772 0 Loop time of 0.981382 on 1 procs for 402 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30117952065 -9.30127720375 -9.30127720375 Force two-norm initial, final = 0.0494099 1.93034e-06 Force max component initial, final = 0.0338829 1.48663e-06 Final line search alpha, max atom move = 1 1.48663e-06 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92032 | 0.92032 | 0.92032 | 0.0 | 93.78 Neigh | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.35 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 1.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.04 Other | | 0.04644 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 863145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863145 -9.2978927 -9.2978927 6.3686038 -7.5608538 9.7976799 16.868985 -9.2978927 0 863200 -9.2980489 -9.2980489 0.037650314 0.060177826 0.015198633 0.037574482 -9.2980489 0 863300 -9.2980529 -9.2980529 -0.061924559 -0.03867619 -0.065675934 -0.081421552 -9.2980529 0 863400 -9.2980529 -9.2980529 0.00062927215 -0.0032692472 0.001584768 0.0035722957 -9.2980529 0 863500 -9.2980529 -9.2980529 3.6482033e-05 1.0699725e-05 4.6023771e-05 5.2722603e-05 -9.2980529 0 863525 -9.2980529 -9.2980529 -1.7091675e-06 -4.6818199e-06 8.4271037e-06 -8.8727863e-06 -9.2980529 0 Loop time of 1.27903 on 1 procs for 380 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 = -9.29789266063 -9.29805289794 -9.29805289794 Force two-norm initial, final = 0.0562711 1.91811e-07 Force max component initial, final = 0.0446102 3.90906e-08 Final line search alpha, max atom move = 0.5 1.95453e-08 Iterations, force evaluations = 380 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 93.89 Neigh | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.20 Comm | 0.011123 | 0.011123 | 0.011123 | 0.0 | 0.87 Output | 0.015866 | 0.015866 | 0.015866 | 0.0 | 1.24 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.04 Other | | 0.04822 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 863525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863525 -9.2945555 -9.2945555 6.6144939 -6.0885424 8.4447031 17.487321 -9.2945555 0 863600 -9.2947226 -9.2947226 0.12129114 0.14656961 0.15073082 0.06657299 -9.2947226 0 863700 -9.2947234 -9.2947234 -0.089933533 -0.1167427 -0.077510962 -0.075546935 -9.2947234 0 863800 -9.2947234 -9.2947234 -0.025753135 -0.019583284 -0.0048558347 -0.052820285 -9.2947234 0 863900 -9.2947234 -9.2947234 0.023851136 0.025898412 0.0099860154 0.035668981 -9.2947234 0 864000 -9.2947234 -9.2947234 0.007066937 -0.021641096 0.023127646 0.019714261 -9.2947234 0 864100 -9.2947234 -9.2947234 -0.010179387 -0.01550901 -0.0054748647 -0.009554288 -9.2947234 0 864200 -9.2947234 -9.2947234 0.00034443983 -0.0014053053 0.002283607 0.00015501785 -9.2947234 0 864274 -9.2947234 -9.2947234 1.8672912e-05 2.0970058e-05 1.4490025e-05 2.0558652e-05 -9.2947234 0 Loop time of 2.49334 on 1 procs for 749 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 = -9.2945555331 -9.29472343481 -9.29472343481 Force two-norm initial, final = 0.0548567 1.42312e-07 Force max component initial, final = 0.0462553 5.54879e-08 Final line search alpha, max atom move = 1 5.54879e-08 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3729 | 2.3729 | 2.3729 | 0.0 | 95.17 Neigh | 0.0057759 | 0.0057759 | 0.0057759 | 0.0 | 0.23 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.93 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.04 Other | | 0.09034 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864274 -9.2915965 -9.2915965 5.9347195 -4.6545959 6.7839028 15.674852 -9.2915965 0 864300 -9.2917201 -9.2917201 0.9088828 1.2488916 0.87881515 0.59894164 -9.2917201 0 864400 -9.2917363 -9.2917363 -0.93679376 -1.1684359 -1.267343 -0.37460243 -9.2917363 0 864500 -9.291739 -9.291739 0.03978101 -0.10980269 0.056784369 0.17236135 -9.291739 0 864600 -9.2917392 -9.2917392 0.012830846 -0.0050811999 0.034584385 0.0089893524 -9.2917392 0 864700 -9.2917392 -9.2917392 -0.029544165 -0.02106357 -0.035892515 -0.031676412 -9.2917392 0 864736 -9.2917392 -9.2917392 8.0185165e-05 -0.00055974411 0.0005102416 0.00029005801 -9.2917392 0 Loop time of 1.77153 on 1 procs for 462 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29159648332 -9.29173924822 -9.29173924822 Force two-norm initial, final = 0.0477667 2.99786e-06 Force max component initial, final = 0.0414705 1.4814e-06 Final line search alpha, max atom move = 1 1.4814e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 94.07 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 1.56 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 0.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.03 Other | | 0.06338 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 864736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864736 -9.2892778 -9.2892778 4.6766411 -3.287869 4.9946048 12.323187 -9.2892778 0 864800 -9.2893588 -9.2893588 0.11658826 0.075864508 0.28062904 -0.0067287754 -9.2893588 0 864900 -9.2893605 -9.2893605 -0.058430822 -0.067626096 -0.064868667 -0.042797704 -9.2893605 0 865000 -9.2893606 -9.2893606 0.0013940536 -0.036341592 0.079967828 -0.039444075 -9.2893606 0 865100 -9.2893606 -9.2893606 -0.047152555 -0.042635876 -0.037652373 -0.061169417 -9.2893606 0 865200 -9.2893606 -9.2893606 -0.0046916009 -0.0093136156 -0.0062182684 0.0014570811 -9.2893606 0 865300 -9.2893606 -9.2893606 -0.00016635482 -0.0002819515 -0.00033188017 0.00011476721 -9.2893606 0 865387 -9.2893606 -9.2893606 4.0507133e-05 0.00010314702 6.3544859e-05 -4.5170478e-05 -9.2893606 0 Loop time of 1.74321 on 1 procs for 651 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28927777205 -9.28936062523 -9.28936062523 Force two-norm initial, final = 0.0369805 3.65921e-07 Force max component initial, final = 0.032611 2.73021e-07 Final line search alpha, max atom move = 1 2.73021e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.638 | 1.638 | 1.638 | 0.0 | 93.96 Neigh | 0.0022912 | 0.0022912 | 0.0022912 | 0.0 | 0.13 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 1.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.07024 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 865387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865387 -9.2876946 -9.2876946 2.8408772 -2.5638207 2.8998367 8.1866155 -9.2876946 0 865400 -9.287724 -9.287724 -0.16022491 -0.01847014 -0.15749905 -0.30470554 -9.287724 0 865500 -9.2877303 -9.2877303 0.00014410165 0.14606452 -0.093590255 -0.052041962 -9.2877303 0 865600 -9.2877311 -9.2877311 -0.039818339 0.013783456 -0.064703786 -0.068534687 -9.2877311 0 865700 -9.2877312 -9.2877312 0.0076115832 0.060823199 -0.045847036 0.007858587 -9.2877312 0 865800 -9.2877313 -9.2877313 0.0017801418 0.0041236159 0.0031352612 -0.0019184517 -9.2877313 0 865900 -9.2877313 -9.2877313 0.000343092 0.00019654795 0.0002587142 0.00057401386 -9.2877313 0 865952 -9.2877313 -9.2877313 2.0100465e-05 -2.0187585e-05 -1.2972525e-05 9.3461506e-05 -9.2877313 0 Loop time of 2.59966 on 1 procs for 565 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28769456333 -9.28773127478 -9.28773127478 Force two-norm initial, final = 0.0244495 3.64608e-07 Force max component initial, final = 0.021668 2.47363e-07 Final line search alpha, max atom move = 1 2.47363e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.474 | 2.474 | 2.474 | 0.0 | 95.17 Neigh | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.06 Comm | 0.04385 | 0.04385 | 0.04385 | 0.0 | 1.69 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.07929 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865952 -9.2869035 -9.2869035 1.2014734 -1.3844577 1.1629613 3.8259165 -9.2869035 0 866000 -9.2869112 -9.2869112 -0.10785892 -0.029512334 -0.061451252 -0.23261317 -9.2869112 0 866100 -9.2869115 -9.2869115 -0.0039311695 -0.00029838209 -0.00077669724 -0.010718429 -9.2869115 0 866200 -9.2869115 -9.2869115 -0.00035824875 -0.002744623 -0.00011395447 0.0017838312 -9.2869115 0 866300 -9.2869115 -9.2869115 -1.5012926e-05 0.00012049014 -0.00011185561 -5.3673303e-05 -9.2869115 0 866307 -9.2869115 -9.2869115 -2.2867302e-08 -1.5720866e-06 1.9603812e-06 -4.5689648e-07 -9.2869115 0 Loop time of 1.15869 on 1 procs for 355 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 = -9.28690347811 -9.28691148312 -9.28691148312 Force two-norm initial, final = 0.0114204 1.56644e-07 Force max component initial, final = 0.0101273 4.20195e-08 Final line search alpha, max atom move = 0.5 2.10097e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 93.71 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.16 Comm | 0.0099738 | 0.0099738 | 0.0099738 | 0.0 | 0.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.03 Other | | 0.06062 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866307 -9.2869329 -9.2869329 -0.15382928 0.17952408 -0.14374094 -0.49727096 -9.2869329 0 866400 -9.286933 -9.286933 -0.00030600571 0.0011624554 -0.0016331753 -0.00044729733 -9.286933 0 866500 -9.286933 -9.286933 -0.00011612504 -5.3266543e-06 -3.4309254e-05 -0.00030873922 -9.286933 0 866556 -9.286933 -9.286933 -9.7355179e-06 -7.8292705e-05 6.3505722e-05 -1.4419571e-05 -9.286933 0 Loop time of 0.720239 on 1 procs for 249 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28693286715 -9.28693303676 -9.28693303676 Force two-norm initial, final = 0.00148941 3.50391e-07 Force max component initial, final = 0.00131635 2.07251e-07 Final line search alpha, max atom move = 1 2.07251e-07 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69176 | 0.69176 | 0.69176 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068097 | 0.0068097 | 0.0068097 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.04 Other | | 0.02137 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866556 -9.2877844 -9.2877844 -1.4658888 1.711426 -1.4146417 -4.6944507 -9.2877844 0 866600 -9.287799 -9.287799 0.23833233 0.10725172 -0.10459012 0.71233538 -9.287799 0 866700 -9.2877998 -9.2877998 0.047846835 0.048648723 0.089014949 0.0058768333 -9.2877998 0 866800 -9.2877999 -9.2877999 -0.0067963109 0.0076484043 0.0068597988 -0.034897136 -9.2877999 0 866900 -9.2877999 -9.2877999 -0.012573949 -0.016017265 -0.013829653 -0.0078749289 -9.2877999 0 867000 -9.2877999 -9.2877999 0.0029386459 0.0045054316 0.0012535995 0.0030569068 -9.2877999 0 867100 -9.2877999 -9.2877999 0.0012989252 0.000442867 0.0022125865 0.0012413219 -9.2877999 0 867131 -9.2877999 -9.2877999 -0.00080268977 -0.00026647578 -0.0014312251 -0.00071036839 -9.2877999 0 Loop time of 1.95945 on 1 procs for 575 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 = -9.28778439964 -9.28779988961 -9.28779988961 Force two-norm initial, final = 0.0140344 4.34245e-06 Force max component initial, final = 0.0124269 3.7884e-06 Final line search alpha, max atom move = 1 3.7884e-06 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 93.75 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.09 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 1.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.03 Other | | 0.09509 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867131 -9.2894691 -9.2894691 -2.3848303 3.5188164 -2.7515186 -7.9217888 -9.2894691 0 867200 -9.2895098 -9.2895098 -0.045631246 -0.061030605 -0.053755911 -0.022107221 -9.2895098 0 867300 -9.28951 -9.28951 -0.032236328 -0.03353041 -0.052683801 -0.010494773 -9.28951 0 867400 -9.28951 -9.28951 -0.050184785 -0.096436579 0.0053438914 -0.059461666 -9.28951 0 867500 -9.2895102 -9.2895102 -0.089943106 -0.17390775 -0.1223737 0.02645213 -9.2895102 0 867600 -9.2895103 -9.2895103 -0.0062526882 -0.01327966 -0.018278486 0.012800081 -9.2895103 0 867700 -9.2895103 -9.2895103 1.0135259e-05 -0.00062908473 -0.00026072005 0.00092021055 -9.2895103 0 867800 -9.2895103 -9.2895103 0.00039083758 0.00011960723 1.7014424e-05 0.0010358911 -9.2895103 0 867850 -9.2895103 -9.2895103 2.0846636e-06 2.4530043e-05 -2.4332259e-05 6.0562077e-06 -9.2895103 0 Loop time of 1.9654 on 1 procs for 719 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28946908073 -9.28951025175 -9.28951025175 Force two-norm initial, final = 0.0246057 3.48451e-07 Force max component initial, final = 0.0209684 6.4919e-08 Final line search alpha, max atom move = 1 6.4919e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8422 | 1.8422 | 1.8422 | 0.0 | 93.73 Neigh | 0.0026991 | 0.0026991 | 0.0026991 | 0.0 | 0.14 Comm | 0.033263 | 0.033263 | 0.033263 | 0.0 | 1.69 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.08622 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 867850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867850 -9.2918721 -9.2918721 -4.0022372 4.1461907 -4.6720393 -11.480863 -9.2918721 0 867900 -9.2919557 -9.2919557 -0.08136423 -0.075820594 -0.11506083 -0.053211266 -9.2919557 0 868000 -9.2919572 -9.2919572 -0.017706603 -0.0068153573 -0.032565916 -0.013738537 -9.2919572 0 868100 -9.2919573 -9.2919573 0.00027144491 0.00070133643 -0.00018350635 0.00029650464 -9.2919573 0 868188 -9.2919573 -9.2919573 1.3998307e-05 8.8771975e-05 6.2160794e-05 -0.00010893785 -9.2919573 0 Loop time of 1.08752 on 1 procs for 338 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29187211497 -9.2919572596 -9.2919572596 Force two-norm initial, final = 0.0353375 4.20329e-07 Force max component initial, final = 0.0303861 2.88335e-07 Final line search alpha, max atom move = 1 2.88335e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99561 | 0.99561 | 0.99561 | 0.0 | 91.55 Neigh | 0.0052154 | 0.0052154 | 0.0052154 | 0.0 | 0.48 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 0.98 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.03 Other | | 0.0756 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868188 -9.2948587 -9.2948587 -6.2225243 4.2448211 -7.1945751 -15.717819 -9.2948587 0 868200 -9.2949736 -9.2949736 -2.3159824 -3.5121301 -5.401684 1.965867 -9.2949736 0 868300 -9.2950016 -9.2950016 0.065489783 -0.071319645 -0.053725005 0.321514 -9.2950016 0 868400 -9.2950018 -9.2950018 -0.095840683 -0.15693521 -0.067716367 -0.062870473 -9.2950018 0 868500 -9.2950019 -9.2950019 0.026359091 -0.037972848 0.077995737 0.039054383 -9.2950019 0 868600 -9.295002 -9.295002 0.004140849 -0.020784099 0.0055841894 0.027622457 -9.295002 0 868700 -9.295002 -9.295002 0.0007316351 -0.0021379078 0.0036154952 0.00071731786 -9.295002 0 868800 -9.295002 -9.295002 -0.00010107731 -0.00015413922 -9.7002815e-06 -0.00013939244 -9.295002 0 868857 -9.295002 -9.295002 8.1720745e-05 0.00011854176 0.00010270227 2.3918207e-05 -9.295002 0 Loop time of 3.085 on 1 procs for 669 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29485868129 -9.29500201731 -9.29500201731 Force two-norm initial, final = 0.0479568 4.20823e-07 Force max component initial, final = 0.0415935 3.13586e-07 Final line search alpha, max atom move = 1 3.13586e-07 Iterations, force evaluations = 669 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8767 | 2.8767 | 2.8767 | 0.0 | 93.25 Neigh | 0.028681 | 0.028681 | 0.028681 | 0.0 | 0.93 Comm | 0.039761 | 0.039761 | 0.039761 | 0.0 | 1.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.03 Other | | 0.1389 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 868857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868857 -9.2981619 -9.2981619 -6.6484083 4.7749097 -7.8859795 -16.834155 -9.2981619 0 868900 -9.2983208 -9.2983208 -0.46720873 -0.020168942 0.59643937 -1.9778966 -9.2983208 0 869000 -9.2983279 -9.2983279 -0.077755985 -0.24742037 0.043306781 -0.029154362 -9.2983279 0 869100 -9.2983287 -9.2983287 -0.037938788 -0.004705011 -0.017126049 -0.091985304 -9.2983287 0 869200 -9.298329 -9.298329 -0.067339251 -0.17639237 -0.10070528 0.0750799 -9.298329 0 869300 -9.2983292 -9.2983292 0.0027940791 0.0038069149 0.0015520381 0.0030232843 -9.2983292 0 869400 -9.2983292 -9.2983292 0.00021247937 4.3048136e-05 0.00026990307 0.00032448691 -9.2983292 0 869402 -9.2983292 -9.2983292 -0.00010505951 0.00084816976 -0.00023174061 -0.00093160769 -9.2983292 0 Loop time of 1.31254 on 1 procs for 545 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29816192016 -9.29832921507 -9.29832921507 Force two-norm initial, final = 0.051702 3.48724e-06 Force max component initial, final = 0.0445371 2.46481e-06 Final line search alpha, max atom move = 1 2.46481e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 93.95 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 0.46 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 1.09 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.05834 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 869402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869402 -9.3012661 -9.3012661 -5.5530487 7.1990015 -9.0754062 -14.782741 -9.3012661 0 869500 -9.3014018 -9.3014018 -0.24213531 -0.22859465 -0.56842944 0.070618161 -9.3014018 0 869600 -9.3014037 -9.3014037 0.098255439 0.031317128 0.14120857 0.12224062 -9.3014037 0 869700 -9.3014042 -9.3014042 0.11376525 0.18017464 0.058328571 0.10279253 -9.3014042 0 869800 -9.3014048 -9.3014048 0.00091684734 -0.0021793804 0.0053013063 -0.00037138392 -9.3014048 0 869900 -9.3014048 -9.3014048 -0.0014336896 0.0011087146 -0.0038299141 -0.0015798694 -9.3014048 0 870000 -9.3014048 -9.3014048 -2.1213653e-05 -1.0534893e-05 -8.3062244e-06 -4.4799843e-05 -9.3014048 0 870100 -9.3014048 -9.3014048 1.1627629e-06 -5.7870489e-06 -2.1118942e-06 1.1387232e-05 -9.3014048 0 870113 -9.3014048 -9.3014048 2.7087051e-09 -4.2550692e-07 4.8814569e-07 -5.4512663e-08 -9.3014048 0 Loop time of 2.18063 on 1 procs for 711 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30126611665 -9.30140477879 -9.30140477879 Force two-norm initial, final = 0.0504724 2.42983e-09 Force max component initial, final = 0.0391002 1.29108e-09 Final line search alpha, max atom move = 0.5 6.45539e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0576 | 2.0576 | 2.0576 | 0.0 | 94.36 Neigh | 0.0037739 | 0.0037739 | 0.0037739 | 0.0 | 0.17 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 0.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.09935 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 870113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870113 -9.3034299 -9.3034299 -4.1124043 7.7480465 -9.8111445 -10.274115 -9.3034299 0 870200 -9.3034996 -9.3034996 0.084163015 0.25180745 0.06397223 -0.063290633 -9.3034996 0 870300 -9.3035 -9.3035 -0.012369571 -0.021052219 -0.0029054317 -0.013151063 -9.3035 0 870400 -9.3035 -9.3035 -0.0011804733 -0.0028942997 -0.00087136033 0.00022423999 -9.3035 0 870439 -9.3035 -9.3035 0.00067887718 -0.00015589376 0.0021673951 2.5130244e-05 -9.3035 0 Loop time of 1.50192 on 1 procs for 326 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30342993483 -9.30350003562 -9.30350003562 Force two-norm initial, final = 0.0432467 5.79554e-06 Force max component initial, final = 0.0271694 5.73194e-06 Final line search alpha, max atom move = 1 5.73194e-06 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 97.14 Neigh | 0.0035846 | 0.0035846 | 0.0035846 | 0.0 | 0.24 Comm | 0.0096498 | 0.0096498 | 0.0096498 | 0.0 | 0.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.03 Other | | 0.02925 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 870439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870439 -9.3037718 -9.3037718 -0.17478173 9.9652654 -9.2292838 -1.2603268 -9.3037718 0 870500 -9.3037793 -9.3037793 -0.01226543 -0.056876444 0.067019654 -0.046939501 -9.3037793 0 870600 -9.3037793 -9.3037793 -0.00017091337 -0.00041781016 -0.00033487203 0.00023994208 -9.3037793 0 870665 -9.3037793 -9.3037793 5.3327357e-06 -5.2323011e-06 -8.7928304e-07 2.2109791e-05 -9.3037793 0 Loop time of 0.965223 on 1 procs for 226 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30377180805 -9.30377930451 -9.30377930451 Force two-norm initial, final = 0.0360758 1.06548e-07 Force max component initial, final = 0.0263488 5.84609e-08 Final line search alpha, max atom move = 1 5.84609e-08 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89443 | 0.89443 | 0.89443 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062914 | 0.0062914 | 0.0062914 | 0.0 | 0.65 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.04 Other | | 0.06408 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870665 -9.3014886 -9.3014886 4.262618 10.378511 -9.0179248 11.427268 -9.3014886 0 870700 -9.3015654 -9.3015654 -0.055049344 -0.059178523 -0.049387315 -0.056582195 -9.3015654 0 870800 -9.3015688 -9.3015688 -0.12740507 -0.15977224 -0.090448199 -0.13199477 -9.3015688 0 870900 -9.3015689 -9.3015689 0.040006161 -0.0078131881 0.052763504 0.075068166 -9.3015689 0 871000 -9.3015689 -9.3015689 -0.0079210676 -0.0089045406 0.023640571 -0.038499234 -9.3015689 0 871100 -9.3015689 -9.3015689 -0.0024984206 -0.0044489056 -0.0013327624 -0.0017135939 -9.3015689 0 871189 -9.3015689 -9.3015689 -0.00028529285 -0.00054658238 8.5798295e-06 -0.00031787599 -9.3015689 0 Loop time of 1.25906 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30148856466 -9.30156888986 -9.30156888986 Force two-norm initial, final = 0.047785 1.75065e-06 Force max component initial, final = 0.0302143 1.44509e-06 Final line search alpha, max atom move = 1 1.44509e-06 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 94.37 Neigh | 0.0034742 | 0.0034742 | 0.0034742 | 0.0 | 0.28 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 1.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.05086 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871189 -9.2964163 -9.2964163 9.5436944 9.970185 -7.3592795 26.020178 -9.2964163 0 871200 -9.2967019 -9.2967019 -9.5818247 -2.3574007 -17.640501 -8.7475726 -9.2967019 0 871300 -9.2967821 -9.2967821 -0.03936184 -0.091391264 -0.063093375 0.036399119 -9.2967821 0 871400 -9.296783 -9.296783 -0.029488771 0.094484135 -0.053922522 -0.12902793 -9.296783 0 871500 -9.2967831 -9.2967831 -0.012307289 0.0058566698 0.01488189 -0.057660426 -9.2967831 0 871600 -9.2967832 -9.2967832 -0.0005275464 -0.00065152017 0.00012514819 -0.0010562672 -9.2967832 0 871700 -9.2967832 -9.2967832 -0.00010205023 5.868087e-05 -0.00024696424 -0.00011786731 -9.2967832 0 871782 -9.2967832 -9.2967832 -0.00010211163 8.744037e-05 -0.00017862807 -0.00021514719 -9.2967832 0 Loop time of 2.00197 on 1 procs for 593 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29641631649 -9.29678316488 -9.29678316488 Force two-norm initial, final = 0.0778456 7.93092e-07 Force max component initial, final = 0.0688084 5.68884e-07 Final line search alpha, max atom move = 1 5.68884e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8975 | 1.8975 | 1.8975 | 0.0 | 94.78 Neigh | 0.0048103 | 0.0048103 | 0.0048103 | 0.0 | 0.24 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 1.28 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Other | | 0.07316 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871782 -9.2892679 -9.2892679 14.912117 9.7043707 -4.7761457 39.808125 -9.2892679 0 871800 -9.2899252 -9.2899252 -0.96859646 -1.1466702 -1.547197 -0.21192216 -9.2899252 0 871900 -9.2900513 -9.2900513 -0.088970257 -0.022968824 -0.12698159 -0.11696036 -9.2900513 0 872000 -9.2900515 -9.2900515 -0.028553052 -0.012939787 -0.037029563 -0.035689805 -9.2900515 0 872100 -9.2900516 -9.2900516 -0.045530307 -0.022068077 -0.067591724 -0.046931121 -9.2900516 0 872200 -9.2900517 -9.2900517 -0.0094113219 -0.014117928 -0.0045302681 -0.0095857699 -9.2900517 0 872300 -9.2900517 -9.2900517 0.025944137 0.017029527 0.032182786 0.028620098 -9.2900517 0 872400 -9.2900517 -9.2900517 -0.0069349563 0.0060906099 -0.013559618 -0.013335861 -9.2900517 0 872500 -9.2900517 -9.2900517 8.3702522e-05 0.00043820123 0.00040491317 -0.00059200684 -9.2900517 0 872600 -9.2900517 -9.2900517 -1.9576997e-05 -1.1211416e-05 -2.0508182e-05 -2.7011395e-05 -9.2900517 0 872700 -9.2900517 -9.2900517 8.4252175e-08 1.3209666e-07 2.4732118e-08 9.5927749e-08 -9.2900517 0 872744 -9.2900517 -9.2900517 1.8442022e-09 -7.8152383e-09 1.8605853e-08 -5.2580079e-09 -9.2900517 0 Loop time of 2.64855 on 1 procs for 962 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28926789498 -9.29005174974 -9.29005174974 Force two-norm initial, final = 0.111652 5.60018e-11 Force max component initial, final = 0.105303 4.92468e-11 Final line search alpha, max atom move = 1 4.92468e-11 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4837 | 2.4837 | 2.4837 | 0.0 | 93.78 Neigh | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.90 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 1.49 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.04 Other | | 0.1001 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872744 -9.2812387 -9.2812387 17.180381 6.403678 -2.802662 47.940128 -9.2812387 0 872800 -9.2822747 -9.2822747 -0.27230914 0.2767385 -0.61311525 -0.48055067 -9.2822747 0 872900 -9.2823214 -9.2823214 0.012250444 0.019393568 0.044500954 -0.02714319 -9.2823214 0 873000 -9.2823218 -9.2823218 0.010461026 0.0056503871 -0.030089292 0.055821983 -9.2823218 0 873100 -9.2823219 -9.2823219 0.00054271392 0.00053710518 0.00053492257 0.00055611402 -9.2823219 0 873200 -9.2823219 -9.2823219 0.0013101999 0.00096112345 0.0012273457 0.0017421307 -9.2823219 0 873300 -9.2823219 -9.2823219 0.00028170568 0.00014857279 0.00023701237 0.00045953186 -9.2823219 0 873400 -9.2823219 -9.2823219 3.5939828e-05 7.7725199e-06 2.6319468e-05 7.3727497e-05 -9.2823219 0 873425 -9.2823219 -9.2823219 -6.5056318e-05 -4.4553565e-05 1.8123352e-05 -0.00016873874 -9.2823219 0 Loop time of 1.92307 on 1 procs for 681 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28123871664 -9.28232185547 -9.28232185547 Force two-norm initial, final = 0.13127 4.66757e-07 Force max component initial, final = 0.126877 4.46532e-07 Final line search alpha, max atom move = 1 4.46532e-07 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8134 | 1.8134 | 1.8134 | 0.0 | 94.30 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 0.76 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 1.86 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.04 Other | | 0.05844 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 Dangerous builds = 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 : 873425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873425 -9.2732108 -9.2732108 16.690943 2.9851369 -2.4117503 49.499442 -9.2732108 0 873500 -9.2743445 -9.2743445 -0.74267076 -1.3415162 0.71074893 -1.597245 -9.2743445 0 873600 -9.2743758 -9.2743758 -0.020575052 0.074318927 0.013348665 -0.14939275 -9.2743758 0 873700 -9.274376 -9.274376 -0.003954034 -0.0095622444 0.041134442 -0.0434343 -9.274376 0 873800 -9.274376 -9.274376 -0.0051164322 0.0021032232 -0.0052921512 -0.012160368 -9.274376 0 873900 -9.274376 -9.274376 -0.0013271492 -0.0012557836 -0.0015787227 -0.0011469414 -9.274376 0 874000 -9.274376 -9.274376 -0.0001011835 -0.00018345317 -0.00012800796 7.9106417e-06 -9.274376 0 874100 -9.274376 -9.274376 -5.8101391e-06 -4.4869535e-05 -6.6119353e-06 3.4051053e-05 -9.274376 0 874117 -9.274376 -9.274376 2.501255e-05 3.3050011e-05 3.0095667e-05 1.1891971e-05 -9.274376 0 Loop time of 2.14661 on 1 procs for 692 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27321076375 -9.27437601455 -9.27437601455 Force two-norm initial, final = 0.134704 1.25641e-07 Force max component initial, final = 0.131081 8.75868e-08 Final line search alpha, max atom move = 1 8.75868e-08 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0353 | 2.0353 | 2.0353 | 0.0 | 94.82 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 1.01 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.04 Other | | 0.06767 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874117 -9.2657451 -9.2657451 15.745605 0.27685341 -1.6420812 48.602044 -9.2657451 0 874200 -9.266824 -9.266824 -0.054823018 -1.4616107 -0.43894816 1.7360898 -9.266824 0 874300 -9.2668335 -9.2668335 -0.22375093 -0.12849672 -0.30030722 -0.24244886 -9.2668335 0 874400 -9.2668337 -9.2668337 -0.031830571 -0.080849683 0.0033514958 -0.017993527 -9.2668337 0 874500 -9.2668337 -9.2668337 0.049910113 0.07003118 0.039799392 0.039899767 -9.2668337 0 874600 -9.2668337 -9.2668337 0.00474956 0.0096095259 -0.0006560135 0.0052951675 -9.2668337 0 874626 -9.2668337 -9.2668337 -1.3970544e-05 -7.7503958e-05 5.2317279e-05 -1.6724954e-05 -9.2668337 0 Loop time of 1.22565 on 1 procs for 509 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26574505734 -9.26683370084 -9.26683370084 Force two-norm initial, final = 0.131937 4.43739e-07 Force max component initial, final = 0.128787 2.05522e-07 Final line search alpha, max atom move = 1 2.05522e-07 Iterations, force evaluations = 509 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 93.96 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 1.45 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 1.19 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.05 Other | | 0.04099 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874626 -9.2590604 -9.2590604 15.015655 0.29363747 -1.0514266 45.804753 -9.2590604 0 874700 -9.260017 -9.260017 -0.083830593 -0.07118026 -0.075302432 -0.10500909 -9.260017 0 874800 -9.2600332 -9.2600332 0.069273194 0.10437391 0.032659014 0.070786658 -9.2600332 0 874900 -9.2600334 -9.2600334 -0.014011788 -0.010140764 -0.011892306 -0.020002294 -9.2600334 0 875000 -9.2600334 -9.2600334 0.0013368495 0.00088194951 0.00062764773 0.0025009511 -9.2600334 0 875100 -9.2600334 -9.2600334 7.2364001e-06 -0.00019493349 -0.00012596954 0.00034261223 -9.2600334 0 875200 -9.2600334 -9.2600334 -0.00046870439 -0.00052945748 -0.00071093761 -0.00016571807 -9.2600334 0 875220 -9.2600334 -9.2600334 -0.00011247092 6.7035242e-05 -1.7702191e-05 -0.00038674582 -9.2600334 0 Loop time of 1.52866 on 1 procs for 594 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 = -9.25906040039 -9.26003344195 -9.26003344195 Force two-norm initial, final = 0.12429 1.04802e-06 Force max component initial, final = 0.121447 1.02539e-06 Final line search alpha, max atom move = 1 1.02539e-06 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 92.96 Neigh | 0.024523 | 0.024523 | 0.024523 | 0.0 | 1.60 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 1.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.04 Other | | 0.06617 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 875220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875220 -9.2532797 -9.2532797 12.936979 -1.6030196 -0.62599687 41.039954 -9.2532797 0 875300 -9.2540332 -9.2540332 0.49858662 1.7292196 -1.6692131 1.4357533 -9.2540332 0 875400 -9.2540472 -9.2540472 0.011174773 0.04461818 0.0092620185 -0.02035588 -9.2540472 0 875500 -9.2540473 -9.2540473 0.010019444 -0.00071991647 0.032692398 -0.0019141493 -9.2540473 0 875600 -9.2540474 -9.2540474 -0.002480181 -0.0030346372 -0.003865066 -0.00054083987 -9.2540474 0 875653 -9.2540474 -9.2540474 -0.0018938529 -0.0016135363 -0.0011929491 -0.0028750732 -9.2540474 0 Loop time of 1.45195 on 1 procs for 433 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 = -9.25327967536 -9.25404736657 -9.25404736657 Force two-norm initial, final = 0.111423 9.55527e-06 Force max component initial, final = 0.10888 7.62741e-06 Final line search alpha, max atom move = 1 7.62741e-06 Iterations, force evaluations = 433 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 92.68 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 1.69 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 0.96 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.04 Other | | 0.06693 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 19 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875653 -9.2545135 -9.2545135 -0.31494157 0.39504334 0.67448302 -2.0143511 -9.2545135 0 875700 -9.2545165 -9.2545165 -0.085833639 -0.13444753 0.010141639 -0.13319503 -9.2545165 0 875800 -9.2545166 -9.2545166 -0.004151239 -0.0055844345 0.00060312929 -0.0074724119 -9.2545166 0 875900 -9.2545166 -9.2545166 -0.0067757563 -0.012828091 -0.0074415939 -5.7584256e-05 -9.2545166 0 876000 -9.2545166 -9.2545166 -3.3383839e-05 -0.00019808139 -0.00015896969 0.00025689956 -9.2545166 0 876100 -9.2545166 -9.2545166 -0.00053944795 -0.00024318985 -0.00072868039 -0.0006464736 -9.2545166 0 876139 -9.2545166 -9.2545166 4.5554282e-05 0.00011673507 -8.0695395e-06 2.7997318e-05 -9.2545166 0 Loop time of 1.43765 on 1 procs for 486 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25451348612 -9.25451662293 -9.25451662293 Force two-norm initial, final = 0.00592281 3.3341e-07 Force max component initial, final = 0.005347 3.09859e-07 Final line search alpha, max atom move = 1 3.09859e-07 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 1.00 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.04 Other | | 0.04717 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876139 -9.2487754 -9.2487754 11.065607 -2.1517957 -0.37958921 35.728206 -9.2487754 0 876200 -9.2493481 -9.2493481 -0.7725942 -1.4037578 -0.24696029 -0.6670645 -9.2493481 0 876300 -9.2493586 -9.2493586 0.65111954 0.94480793 0.72254648 0.2860042 -9.2493586 0 876400 -9.249361 -9.249361 -0.060207942 -0.1375118 0.075558401 -0.11867043 -9.249361 0 876500 -9.2493619 -9.2493619 -0.097683544 -0.024024816 -0.20373738 -0.065288435 -9.2493619 0 876600 -9.2493623 -9.2493623 -0.0025102225 -0.012009605 0.0020993399 0.0023795972 -9.2493623 0 876700 -9.2493623 -9.2493623 0.00047761395 0.0007125027 0.00025379458 0.00046654457 -9.2493623 0 876800 -9.2493623 -9.2493623 -0.00018688184 0.00036366681 -0.00066935902 -0.00025495331 -9.2493623 0 876860 -9.2493623 -9.2493623 -1.5503494e-07 3.3893011e-06 -4.0779435e-06 2.2353751e-07 -9.2493623 0 Loop time of 1.95485 on 1 procs for 721 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 = -9.24877537906 -9.24936231806 -9.24936231806 Force two-norm initial, final = 0.0970986 1.76253e-08 Force max component initial, final = 0.0948369 1.08291e-08 Final line search alpha, max atom move = 0.5 5.41455e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.815 | 1.815 | 1.815 | 0.0 | 92.84 Neigh | 0.0077491 | 0.0077491 | 0.0077491 | 0.0 | 0.40 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 1.15 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.04 Other | | 0.1086 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 876860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876860 -9.244586 -9.244586 9.8720721 -1.7605659 0.042866311 31.333916 -9.244586 0 876900 -9.2450108 -9.2450108 -1.3671459 -2.2827268 -0.97677452 -0.84193627 -9.2450108 0 877000 -9.2450296 -9.2450296 -0.0024866202 -0.011988088 -0.0084047399 0.012932967 -9.2450296 0 877100 -9.2450297 -9.2450297 -3.7387232e-05 -0.0020772376 0.0013212365 0.00064383941 -9.2450297 0 877200 -9.2450297 -9.2450297 -0.00027687038 -2.3197018e-05 -0.00037803412 -0.00042938 -9.2450297 0 877300 -9.2450297 -9.2450297 -0.0011264982 -0.00060865986 -0.00094948507 -0.0018213498 -9.2450297 0 877336 -9.2450297 -9.2450297 0.00026228977 6.1952313e-05 -0.00012053918 0.00084545618 -9.2450297 0 Loop time of 1.25913 on 1 procs for 476 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24458603146 -9.24502969529 -9.24502969529 Force two-norm initial, final = 0.0850644 2.30536e-06 Force max component initial, final = 0.0832124 2.24524e-06 Final line search alpha, max atom move = 1 2.24524e-06 Iterations, force evaluations = 476 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 94.64 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 0.33 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 1.19 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.04752 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 877336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877336 -9.2411658 -9.2411658 8.0930529 -1.7427751 0.079174666 25.942759 -9.2411658 0 877400 -9.2414577 -9.2414577 -0.83458791 0.8699664 -1.2663534 -2.1073767 -9.2414577 0 877500 -9.2414731 -9.2414731 -0.0039668135 -0.043924393 -0.11393552 0.14595948 -9.2414731 0 877600 -9.2414733 -9.2414733 0.003724283 0.0025155047 0.0004537031 0.0082036411 -9.2414733 0 877697 -9.2414733 -9.2414733 2.1384064e-05 2.1612356e-05 1.9099736e-05 2.3440102e-05 -9.2414733 0 Loop time of 1.71281 on 1 procs for 361 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24116576855 -9.24147328417 -9.24147328417 Force two-norm initial, final = 0.0704749 4.26935e-07 Force max component initial, final = 0.0689256 9.36508e-08 Final line search alpha, max atom move = 0.5 4.68254e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6206 | 1.6206 | 1.6206 | 0.0 | 94.61 Neigh | 0.017403 | 0.017403 | 0.017403 | 0.0 | 1.02 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 1.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.03 Other | | 0.05086 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 877697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877697 -9.2384524 -9.2384524 6.4032693 -1.5622442 0.083155249 20.688897 -9.2384524 0 877700 -9.2384676 -9.2384676 4.6620092 2.3945168 1.8807287 9.7107821 -9.2384676 0 877800 -9.23865 -9.23865 0.18061882 0.3023158 0.056932065 0.18260859 -9.23865 0 877900 -9.2386505 -9.2386505 -0.028015153 -0.061965591 -0.0066623965 -0.015417471 -9.2386505 0 878000 -9.2386505 -9.2386505 -0.010328628 -0.036157143 0.01636877 -0.011197512 -9.2386505 0 878100 -9.2386505 -9.2386505 0.013352126 0.016613085 0.00859938 0.014843914 -9.2386505 0 878200 -9.2386506 -9.2386506 -0.0012408672 -0.0020956746 -0.0013277741 -0.00029915305 -9.2386506 0 878300 -9.2386506 -9.2386506 0.0024218409 0.0047966021 0.0018588179 0.00061010276 -9.2386506 0 878400 -9.2386506 -9.2386506 4.317805e-05 -0.00047537321 5.5013808e-05 0.00054989355 -9.2386506 0 878500 -9.2386506 -9.2386506 -0.0002150905 -0.0001097938 -0.00013466307 -0.00040081461 -9.2386506 0 878506 -9.2386506 -9.2386506 -4.5950544e-05 -7.9269815e-05 -0.00028412452 0.00022554271 -9.2386506 0 Loop time of 2.35061 on 1 procs for 809 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2384523574 -9.23865055639 -9.23865055639 Force two-norm initial, final = 0.0562358 9.88433e-07 Force max component initial, final = 0.0549874 7.55359e-07 Final line search alpha, max atom move = 1 7.55359e-07 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2363 | 2.2363 | 2.2363 | 0.0 | 95.14 Neigh | 0.0060222 | 0.0060222 | 0.0060222 | 0.0 | 0.26 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 0.97 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.08429 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 878506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878506 -9.2364058 -9.2364058 4.8076385 -1.2732888 0.068536346 15.627668 -9.2364058 0 878600 -9.2365204 -9.2365204 -0.18851261 -0.080800681 -0.30542065 -0.17931651 -9.2365204 0 878700 -9.2365205 -9.2365205 -0.054451394 -0.037000386 -0.072262907 -0.054090888 -9.2365205 0 878800 -9.2365206 -9.2365206 -6.3594487e-05 0.00024514802 -0.00035387608 -8.2055406e-05 -9.2365206 0 878861 -9.2365206 -9.2365206 4.5670195e-07 5.080442e-07 -9.0280586e-07 1.7648675e-06 -9.2365206 0 Loop time of 0.754744 on 1 procs for 355 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23640578262 -9.23652055452 -9.23652055452 Force two-norm initial, final = 0.0424987 5.19074e-07 Force max component initial, final = 0.0415482 1.48023e-07 Final line search alpha, max atom move = 0.5 7.40116e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71016 | 0.71016 | 0.71016 | 0.0 | 94.09 Neigh | 0.0061238 | 0.0061238 | 0.0061238 | 0.0 | 0.81 Comm | 0.0094488 | 0.0094488 | 0.0094488 | 0.0 | 1.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.05 Other | | 0.02859 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 878861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878861 -9.2349936 -9.2349936 3.2983178 -0.91658284 0.044811127 10.766725 -9.2349936 0 878900 -9.2350468 -9.2350468 -0.20038528 0.053928746 -0.13402891 -0.52105567 -9.2350468 0 879000 -9.2350489 -9.2350489 0.15428668 0.13087053 0.065015461 0.26697405 -9.2350489 0 879100 -9.235049 -9.235049 0.013481804 0.010863146 0.014521958 0.015060306 -9.235049 0 879200 -9.235049 -9.235049 0.014050996 0.020414189 0.015385618 0.0063531797 -9.235049 0 879300 -9.235049 -9.235049 0.001591479 0.0024111411 0.0012102799 0.0011530161 -9.235049 0 879343 -9.235049 -9.235049 0.0011873777 0.0014444501 0.00089363117 0.0012240519 -9.235049 0 Loop time of 1.00889 on 1 procs for 482 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 = -9.23499364526 -9.23504900159 -9.23504900159 Force two-norm initial, final = 0.0292889 5.5775e-06 Force max component initial, final = 0.0286314 3.84183e-06 Final line search alpha, max atom move = 1 3.84183e-06 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95081 | 0.95081 | 0.95081 | 0.0 | 94.24 Neigh | 0.003288 | 0.003288 | 0.003288 | 0.0 | 0.33 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 1.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.04052 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 879343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879343 -9.2341928 -9.2341928 1.8629849 -0.52200081 0.016901793 6.0940537 -9.2341928 0 879400 -9.2342097 -9.2342097 0.0077419518 0.16552613 0.079184542 -0.22148481 -9.2342097 0 879500 -9.2342103 -9.2342103 0.018331383 -0.082698617 0.0086876949 0.12900507 -9.2342103 0 879600 -9.2342105 -9.2342105 0.069303593 0.070868338 0.078666516 0.058375925 -9.2342105 0 879700 -9.2342107 -9.2342107 0.018446526 0.0081777207 0.035713139 0.011448719 -9.2342107 0 879800 -9.2342108 -9.2342108 0.0475102 0.015579926 0.069053337 0.057897337 -9.2342108 0 879900 -9.2342108 -9.2342108 0.013386018 0.023585229 0.012071963 0.0045008617 -9.2342108 0 880000 -9.2342108 -9.2342108 0.0097130594 0.010262498 0.0060594256 0.012817254 -9.2342108 0 880100 -9.2342108 -9.2342108 0.0024866507 0.0017797236 0.001926923 0.0037533055 -9.2342108 0 880200 -9.2342108 -9.2342108 -0.0007406007 -0.0014049446 -0.0016528584 0.00083600089 -9.2342108 0 880251 -9.2342108 -9.2342108 -3.4304799e-05 0.0002361236 0.00015557918 -0.00049461718 -9.2342108 0 Loop time of 2.33324 on 1 procs for 908 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23419276046 -9.23421079281 -9.23421079281 Force two-norm initial, final = 0.0165786 1.58528e-06 Force max component initial, final = 0.0162083 1.31553e-06 Final line search alpha, max atom move = 1 1.31553e-06 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1695 | 2.1695 | 2.1695 | 0.0 | 92.98 Neigh | 0.00226 | 0.00226 | 0.00226 | 0.0 | 0.10 Comm | 0.04108 | 0.04108 | 0.04108 | 0.0 | 1.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.05 Other | | 0.1191 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 880251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880251 -9.2339899 -9.2339899 0.48256576 -0.11785624 -0.014583896 1.5801374 -9.2339899 0 880300 -9.2339911 -9.2339911 0.0071363542 0.017896853 0.010042924 -0.0065307145 -9.2339911 0 880400 -9.2339911 -9.2339911 -0.0037582305 -0.003101841 -0.0059901895 -0.0021826609 -9.2339911 0 880500 -9.2339911 -9.2339911 -0.00014883457 6.7693539e-05 -0.00027434861 -0.00023984864 -9.2339911 0 880600 -9.2339911 -9.2339911 -4.5216388e-05 4.3425821e-05 -0.00012413038 -5.4944603e-05 -9.2339911 0 880621 -9.2339911 -9.2339911 -1.8173562e-07 7.5973132e-07 1.339563e-06 -2.6445012e-06 -9.2339911 0 Loop time of 0.973766 on 1 procs for 370 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2339898945 -9.23399112934 -9.23399112934 Force two-norm initial, final = 0.00429538 4.50773e-08 Force max component initial, final = 0.00420307 9.14191e-09 Final line search alpha, max atom move = 0.5 4.57096e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91449 | 0.91449 | 0.91449 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099251 | 0.0099251 | 0.0099251 | 0.0 | 1.02 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.04 Other | | 0.04888 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880621 -9.234382 -9.234382 -0.85514795 0.27939189 -0.045626414 -2.7992093 -9.234382 0 880700 -9.2343859 -9.2343859 -0.00081633887 -0.15531317 -0.023752439 0.17661659 -9.2343859 0 880800 -9.234386 -9.234386 -0.01454623 -0.020131554 -0.008938051 -0.014569085 -9.234386 0 880900 -9.234386 -9.234386 -0.0014397067 -0.0058769627 0.013868299 -0.012310457 -9.234386 0 881000 -9.234386 -9.234386 0.00012713328 0.00013219924 -4.4078479e-05 0.00029327908 -9.234386 0 881100 -9.234386 -9.234386 -6.9089775e-05 -7.716792e-05 -0.00014992076 1.9819353e-05 -9.234386 0 881157 -9.234386 -9.234386 1.8115237e-08 5.708065e-07 -9.4559311e-07 4.2913232e-07 -9.234386 0 Loop time of 1.74241 on 1 procs for 536 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 = -9.23438202551 -9.23438597057 -9.23438597057 Force two-norm initial, final = 0.00762577 3.56587e-09 Force max component initial, final = 0.00744591 2.51518e-09 Final line search alpha, max atom move = 1 2.51518e-09 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6686 | 1.6686 | 1.6686 | 0.0 | 95.76 Neigh | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Comm | 0.014456 | 0.014456 | 0.014456 | 0.0 | 0.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.04 Other | | 0.05788 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881157 -9.2353764 -9.2353764 -2.1667623 0.65108667 -0.075185199 -7.0761884 -9.2353764 0 881200 -9.2354009 -9.2354009 -0.075387978 -0.025473174 -0.0047741793 -0.19591658 -9.2354009 0 881300 -9.2354017 -9.2354017 -0.068912318 -0.082823198 -0.17605196 0.052138205 -9.2354017 0 881400 -9.2354019 -9.2354019 -0.075231013 0.021553788 -0.13288537 -0.11436145 -9.2354019 0 881500 -9.235402 -9.235402 -0.045161918 0.011734197 -0.10145777 -0.045762184 -9.235402 0 881600 -9.2354021 -9.2354021 0.0042843723 -0.043081572 0.043953957 0.011980732 -9.2354021 0 881700 -9.2354021 -9.2354021 0.002987284 0.012349941 -0.0038745555 0.00048646643 -9.2354021 0 881800 -9.2354021 -9.2354021 -0.0007845474 -0.0017673103 -0.00078074595 0.00019441405 -9.2354021 0 881900 -9.2354021 -9.2354021 0.00024252004 0.00022124745 0.00031374876 0.00019256391 -9.2354021 0 882000 -9.2354021 -9.2354021 -2.9339776e-05 -3.7123192e-05 -1.77122e-05 -3.3183937e-05 -9.2354021 0 882100 -9.2354021 -9.2354021 4.1524246e-06 3.157453e-06 2.7789333e-06 6.5208875e-06 -9.2354021 0 882121 -9.2354021 -9.2354021 -6.1421791e-09 4.0822772e-08 -8.0721394e-07 7.4796463e-07 -9.2354021 0 Loop time of 2.8068 on 1 procs for 964 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23537642993 -9.23540212668 -9.23540212668 Force two-norm initial, final = 0.0192622 2.93864e-09 Force max component initial, final = 0.0188219 2.14688e-09 Final line search alpha, max atom move = 1 2.14688e-09 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6538 | 2.6538 | 2.6538 | 0.0 | 94.55 Neigh | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.07 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 1.40 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.04 Other | | 0.1106 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882121 -9.2369905 -9.2369905 -3.4662836 0.97941932 -0.10165182 -11.276618 -9.2369905 0 882200 -9.2370568 -9.2370568 -0.0262095 0.028189166 -0.030541434 -0.076276232 -9.2370568 0 882300 -9.237057 -9.237057 -0.064222711 -0.10826631 -0.021002534 -0.063399287 -9.237057 0 882400 -9.237057 -9.237057 -0.014642717 0.031698803 -0.022686656 -0.052940298 -9.237057 0 882500 -9.2370571 -9.2370571 -0.0073505396 -0.011735425 -0.0086785803 -0.001637613 -9.2370571 0 882600 -9.2370571 -9.2370571 -0.011511364 -0.010654755 -0.01416194 -0.0097173986 -9.2370571 0 882700 -9.2370571 -9.2370571 -0.0020116131 -0.002232362 -0.001798136 -0.0020043412 -9.2370571 0 882800 -9.2370571 -9.2370571 -0.001819844 -0.0009105262 -0.0015997405 -0.0029492652 -9.2370571 0 882830 -9.2370571 -9.2370571 5.3357163e-07 -1.2134091e-05 -5.1270456e-06 1.8861852e-05 -9.2370571 0 Loop time of 1.81108 on 1 procs for 709 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23699050676 -9.23705706727 -9.23705706727 Force two-norm initial, final = 0.030682 2.73378e-07 Force max component initial, final = 0.0299911 5.81758e-08 Final line search alpha, max atom move = 0.5 2.90879e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 94.95 Neigh | 0.0033114 | 0.0033114 | 0.0033114 | 0.0 | 0.18 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 1.15 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.05 Other | | 0.06628 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 882830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882830 -9.2392513 -9.2392513 -4.7656803 1.2454273 -0.12232538 -15.420143 -9.2392513 0 882900 -9.2393768 -9.2393768 -0.32198445 -0.48520298 -0.31855059 -0.16219979 -9.2393768 0 883000 -9.2393783 -9.2393783 -0.05087773 -0.086729382 -0.06591291 9.1013556e-06 -9.2393783 0 883100 -9.2393783 -9.2393783 0.012526733 0.062459105 0.011070176 -0.035949081 -9.2393783 0 883200 -9.2393783 -9.2393783 0.0044165175 0.0045059125 0.0051345292 0.0036091108 -9.2393783 0 883277 -9.2393783 -9.2393783 0.00016704881 1.3273439e-05 -8.0492876e-05 0.00056836586 -9.2393783 0 Loop time of 1.38546 on 1 procs for 447 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23925127011 -9.23937830585 -9.23937830585 Force two-norm initial, final = 0.0419343 2.85477e-06 Force max component initial, final = 0.0410036 1.51133e-06 Final line search alpha, max atom move = 1 1.51133e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 94.34 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 1.57 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 1.03 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.04 Other | | 0.04166 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 883277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883277 -9.2421942 -9.2421942 -6.0734261 1.4270382 -0.13274489 -19.514571 -9.2421942 0 883300 -9.2423769 -9.2423769 -0.63966057 0.93951518 -1.9114508 -0.94704609 -9.2423769 0 883400 -9.2424008 -9.2424008 -0.77278339 -0.84053448 -0.93117497 -0.54664071 -9.2424008 0 883500 -9.2424019 -9.2424019 0.031957324 0.068698543 0.083239081 -0.056065651 -9.2424019 0 883600 -9.2424019 -9.2424019 0.010340024 -0.0030207927 -0.0078549964 0.041895861 -9.2424019 0 883700 -9.2424019 -9.2424019 0.0056099753 -0.01199151 0.0097371497 0.019084286 -9.2424019 0 883800 -9.2424019 -9.2424019 0.016148141 0.042819069 -0.0018000458 0.0074254007 -9.2424019 0 883900 -9.242402 -9.242402 -0.002799813 -0.0021625984 -0.0035674008 -0.0026694397 -9.242402 0 884000 -9.242402 -9.242402 0.0010269974 0.0031410142 0.00070189044 -0.00076191236 -9.242402 0 884008 -9.242402 -9.242402 0.00011808208 0.00012611735 -0.0001942451 0.00042237398 -9.242402 0 Loop time of 2.9344 on 1 procs for 731 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24219415252 -9.242401953 -9.242401953 Force two-norm initial, final = 0.0530376 1.83481e-06 Force max component initial, final = 0.0518779 1.12284e-06 Final line search alpha, max atom move = 1 1.12284e-06 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7887 | 2.7887 | 2.7887 | 0.0 | 95.03 Neigh | 0.0066061 | 0.0066061 | 0.0066061 | 0.0 | 0.23 Comm | 0.037929 | 0.037929 | 0.037929 | 0.0 | 1.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.03 Other | | 0.1001 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 884008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884008 -9.2458733 -9.2458733 -6.779836 2.3173945 -0.034880373 -22.622022 -9.2458733 0 884100 -9.2461684 -9.2461684 -0.19526684 -0.051079656 0.29213494 -0.82685582 -9.2461684 0 884200 -9.2461698 -9.2461698 0.041623259 0.11952331 0.0087269828 -0.0033805203 -9.2461698 0 884300 -9.24617 -9.24617 0.029650265 0.045544981 0.031293758 0.012112056 -9.24617 0 884400 -9.24617 -9.24617 0.0047526568 0.013992539 0.00086488432 -0.00059945288 -9.24617 0 884500 -9.24617 -9.24617 0.0013485354 0.001943294 0.00065946175 0.0014428504 -9.24617 0 884600 -9.24617 -9.24617 1.1925108e-05 1.737868e-05 -2.3181376e-05 4.1578022e-05 -9.24617 0 884700 -9.24617 -9.24617 -1.9412929e-07 3.7519113e-07 -1.1800771e-06 2.2249813e-07 -9.24617 0 884713 -9.24617 -9.24617 -1.3522127e-09 1.9443396e-09 -7.0394207e-08 6.4393229e-08 -9.24617 0 Loop time of 2.2328 on 1 procs for 705 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24587331141 -9.24617003944 -9.24617003944 Force two-norm initial, final = 0.0617045 2.81309e-10 Force max component initial, final = 0.0601194 1.87017e-10 Final line search alpha, max atom move = 0.5 9.35083e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1116 | 2.1116 | 2.1116 | 0.0 | 94.57 Neigh | 0.0075362 | 0.0075362 | 0.0075362 | 0.0 | 0.34 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.09205 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 884713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884713 -9.2503307 -9.2503307 -8.107455 2.2509105 -0.033225214 -26.54005 -9.2503307 0 884800 -9.2507525 -9.2507525 -0.071279486 0.2009619 -0.18604992 -0.22875044 -9.2507525 0 884900 -9.2507536 -9.2507536 0.12568202 0.26677858 0.11175197 -0.0014844886 -9.2507536 0 885000 -9.2507539 -9.2507539 0.034034351 0.0088249262 -0.0027408294 0.096018958 -9.2507539 0 885100 -9.2507544 -9.2507544 -0.004289643 -0.040054554 0.012192516 0.014993109 -9.2507544 0 885200 -9.2507544 -9.2507544 -0.00076266199 -0.00364384 -0.00030210298 0.001657957 -9.2507544 0 885227 -9.2507544 -9.2507544 0.00032672844 -0.00021926375 -0.00025089707 0.0014503461 -9.2507544 0 Loop time of 1.15613 on 1 procs for 514 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25033074806 -9.25075441069 -9.25075441069 Force two-norm initial, final = 0.0722614 3.9724e-06 Force max component initial, final = 0.0705058 3.85298e-06 Final line search alpha, max atom move = 1 3.85298e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 93.99 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.98 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 1.25 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.04303 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 885227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885227 -9.2556199 -9.2556199 -9.4318901 1.973873 0.053105276 -30.322649 -9.2556199 0 885300 -9.256147 -9.256147 -0.20807443 1.0122264 -1.3593358 -0.27711391 -9.256147 0 885400 -9.2561723 -9.2561723 -0.057297903 -0.37241754 -0.13158422 0.33210805 -9.2561723 0 885500 -9.2561726 -9.2561726 -0.02866857 -0.088364861 0.10378651 -0.10142736 -9.2561726 0 885600 -9.2561727 -9.2561727 -0.032420331 -0.040123457 -0.0023948642 -0.054742671 -9.2561727 0 885700 -9.2561727 -9.2561727 0.020607771 0.028941338 -0.0062391244 0.039121101 -9.2561727 0 885800 -9.2561727 -9.2561727 -0.010541237 -0.004713922 -0.015175589 -0.011734202 -9.2561727 0 885900 -9.2561727 -9.2561727 0.0044022812 0.0025823397 0.0057031603 0.0049213435 -9.2561727 0 885953 -9.2561727 -9.2561727 5.607899e-05 0.00021225817 0.00027315488 -0.00031717607 -9.2561727 0 Loop time of 1.77303 on 1 procs for 726 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25561988314 -9.25617273811 -9.25617273811 Force two-norm initial, final = 0.0824322 1.61633e-06 Force max component initial, final = 0.0805177 8.42239e-07 Final line search alpha, max atom move = 1 8.42239e-07 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 94.85 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 0.63 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 1.11 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.05939 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 885953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885953 -9.2617143 -9.2617143 -11.589833 0.29845525 0.26754533 -35.335499 -9.2617143 0 886000 -9.2624098 -9.2624098 0.64214371 0.7902409 -0.084937937 1.2211282 -9.2624098 0 886100 -9.2624456 -9.2624456 0.02419188 -0.028501302 -0.0011328053 0.10220975 -9.2624456 0 886200 -9.262446 -9.262446 0.0062730973 -0.00032213856 0.010572015 0.0085694153 -9.262446 0 886300 -9.262446 -9.262446 0.00047859727 0.00090984308 0.0011741956 -0.0006482469 -9.262446 0 886400 -9.262446 -9.262446 -0.00028021609 5.4667709e-05 -0.00055192958 -0.00034338639 -9.262446 0 886500 -9.262446 -9.262446 3.2602418e-07 -5.8196782e-07 1.0401041e-06 5.1993623e-07 -9.262446 0 886529 -9.262446 -9.262446 4.7005467e-08 3.9147751e-08 6.8064711e-08 3.380394e-08 -9.262446 0 Loop time of 1.37762 on 1 procs for 576 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26171425406 -9.26244596917 -9.26244596917 Force two-norm initial, final = 0.095711 3.09558e-10 Force max component initial, final = 0.0937822 1.80545e-10 Final line search alpha, max atom move = 1 1.80545e-10 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 92.02 Neigh | 0.01467 | 0.01467 | 0.01467 | 0.0 | 1.06 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 1.23 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.05 Other | | 0.07747 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 886529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886529 -9.268747 -9.268747 -12.807782 -1.29608 0.54095471 -37.668222 -9.268747 0 886600 -9.2695998 -9.2695998 0.33282979 0.29736634 0.090170232 0.61095279 -9.2695998 0 886700 -9.2696082 -9.2696082 0.13099086 0.021718213 0.082826907 0.28842746 -9.2696082 0 886800 -9.2696093 -9.2696093 0.0004297633 -0.020504979 0.38485738 -0.36306311 -9.2696093 0 886900 -9.2696106 -9.2696106 -0.039429934 0.0085751564 -0.092659685 -0.034205274 -9.2696106 0 887000 -9.2696108 -9.2696108 -0.0070259964 -0.0050588144 -0.0085387339 -0.0074804409 -9.2696108 0 887100 -9.2696108 -9.2696108 -0.016375991 -0.010834158 -0.0076357341 -0.03065808 -9.2696108 0 887200 -9.2696108 -9.2696108 -0.0071804289 -0.01025592 -0.010838537 -0.00044683003 -9.2696108 0 887300 -9.2696108 -9.2696108 -0.00025541208 -0.00010539185 -0.00020872347 -0.0004521209 -9.2696108 0 887335 -9.2696108 -9.2696108 0.00059755677 0.00076145611 0.00098465748 4.6556732e-05 -9.2696108 0 Loop time of 2.3373 on 1 procs for 806 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2687469512 -9.26961081727 -9.26961081727 Force two-norm initial, final = 0.102166 3.31063e-06 Force max component initial, final = 0.0999116 2.61023e-06 Final line search alpha, max atom move = 1 2.61023e-06 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1438 | 2.1438 | 2.1438 | 0.0 | 91.72 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 1.18 Comm | 0.032916 | 0.032916 | 0.032916 | 0.0 | 1.41 Output | 0.0055294 | 0.0055294 | 0.0055294 | 0.0 | 0.24 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.04 Other | | 0.1266 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 887335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887335 -9.2764167 -9.2764167 -12.950583 -0.99451281 1.1058031 -38.963039 -9.2764167 0 887400 -9.2773331 -9.2773331 -0.028546274 0.12421548 -0.81251177 0.60265746 -9.2773331 0 887500 -9.2773608 -9.2773608 -0.45958259 0.49009211 -0.029621323 -1.8392186 -9.2773608 0 887600 -9.2773619 -9.2773619 0.14238475 0.19398464 0.083847455 0.14932217 -9.2773619 0 887700 -9.2773624 -9.2773624 -0.015343846 -0.051886572 0.028806962 -0.022951927 -9.2773624 0 887800 -9.2773625 -9.2773625 0.0063273067 -0.0072994689 0.018018041 0.0082633477 -9.2773625 0 887900 -9.2773625 -9.2773625 -0.0057457642 -0.014322723 2.7505957e-05 -0.0029420753 -9.2773625 0 888000 -9.2773625 -9.2773625 0.0025274994 0.00010783712 0.0038460824 0.0036285786 -9.2773625 0 888100 -9.2773625 -9.2773625 0.0017107286 0.0006993755 0.001207145 0.0032256653 -9.2773625 0 888200 -9.2773625 -9.2773625 0.00016822375 0.00019483226 0.00021612723 9.3711763e-05 -9.2773625 0 888300 -9.2773625 -9.2773625 0.00011254529 0.00019206973 0.00017070007 -2.5133919e-05 -9.2773625 0 888390 -9.2773625 -9.2773625 3.0085737e-06 4.9090198e-06 4.2954901e-06 -1.7878874e-07 -9.2773625 0 Loop time of 5.81295 on 1 procs for 1055 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27641665235 -9.27736248844 -9.27736248844 Force two-norm initial, final = 0.105694 4.43126e-08 Force max component initial, final = 0.103282 1.3003e-08 Final line search alpha, max atom move = 0.5 6.50151e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5814 | 3.5814 | 3.5814 | 0.0 | 61.61 Neigh | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.37 Comm | 0.42723 | 0.42723 | 0.42723 | 0.0 | 7.35 Output | 0.019404 | 0.019404 | 0.019404 | 0.0 | 0.33 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 3.10 Other | | 1.583 | | | 27.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 888390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888390 -9.2843114 -9.2843114 -13.355658 -3.2832668 1.8092226 -38.592928 -9.2843114 0 888400 -9.2849916 -9.2849916 5.4288207 16.816015 22.680968 -23.210522 -9.2849916 0 888500 -9.2852381 -9.2852381 0.51875371 1.3843843 0.18610774 -0.014230879 -9.2852381 0 888600 -9.2852486 -9.2852486 0.12046907 0.26590271 0.47912231 -0.3836178 -9.2852486 0 888700 -9.2852528 -9.2852528 0.17332133 0.084915743 0.42918452 0.0058637262 -9.2852528 0 888800 -9.2852571 -9.2852571 0.23676014 0.47712726 0.16624293 0.066910234 -9.2852571 0 888900 -9.2852571 -9.2852571 0.0037441159 0.0039190355 0.0032300458 0.0040832665 -9.2852571 0 889000 -9.2852571 -9.2852571 0.012626577 0.0017920775 0.016576616 0.019511039 -9.2852571 0 889100 -9.2852571 -9.2852571 0.00015234067 0.00039209035 0.00041753107 -0.00035259943 -9.2852571 0 889200 -9.2852571 -9.2852571 0.00025092223 0.00036820423 0.00035164363 3.291883e-05 -9.2852571 0 889283 -9.2852571 -9.2852571 -6.0611964e-07 -9.3205937e-07 1.321004e-06 -2.2073036e-06 -9.2852571 0 Loop time of 2.27855 on 1 procs for 893 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28431141757 -9.28525712429 -9.28525712429 Force two-norm initial, final = 0.105107 7.85184e-09 Force max component initial, final = 0.102238 5.84801e-09 Final line search alpha, max atom move = 1 5.84801e-09 Iterations, force evaluations = 893 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 90.16 Neigh | 0.015603 | 0.015603 | 0.015603 | 0.0 | 0.68 Comm | 0.042016 | 0.042016 | 0.042016 | 0.0 | 1.84 Output | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.13 Modify | 0.014307 | 0.014307 | 0.014307 | 0.0 | 0.63 Other | | 0.1494 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889283 -9.2917989 -9.2917989 -12.743083 -5.4209985 2.5072038 -35.315454 -9.2917989 0 889300 -9.2924603 -9.2924603 8.6775295 15.035127 -0.57156247 11.569024 -9.2924603 0 889400 -9.2925843 -9.2925843 -0.84552187 -0.53857409 -1.0025998 -0.99539172 -9.2925843 0 889500 -9.2926002 -9.2926002 -0.027061051 -0.27731159 0.12757083 0.06855761 -9.2926002 0 889600 -9.2926019 -9.2926019 0.025359188 -0.024289341 0.11916461 -0.018797703 -9.2926019 0 889700 -9.2926021 -9.2926021 -0.0084987809 -0.038059831 0.0044495202 0.0081139683 -9.2926021 0 889800 -9.2926021 -9.2926021 3.8914831e-05 0.0020542039 -0.00067564155 -0.0012618179 -9.2926021 0 889900 -9.2926021 -9.2926021 0.00122821 0.0018686135 -0.00078370395 0.0025997205 -9.2926021 0 890000 -9.2926021 -9.2926021 -0.00022546623 -4.4514695e-05 -0.00041317519 -0.00021870881 -9.2926021 0 890009 -9.2926021 -9.2926021 0.00050895194 0.00083872228 0.00034165131 0.00034648224 -9.2926021 0 Loop time of 1.60276 on 1 procs for 726 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29179894154 -9.2926021124 -9.2926021124 Force two-norm initial, final = 0.0970699 2.57691e-06 Force max component initial, final = 0.0934995 2.21914e-06 Final line search alpha, max atom move = 1 2.21914e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5076 | 1.5076 | 1.5076 | 0.0 | 94.06 Neigh | 0.017193 | 0.017193 | 0.017193 | 0.0 | 1.07 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 1.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.05761 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890009 -9.2980303 -9.2980303 -10.199191 -7.1640979 4.8381153 -28.27159 -9.2980303 0 890100 -9.2985267 -9.2985267 0.50204924 0.45479567 0.043954508 1.0073975 -9.2985267 0 890200 -9.2985354 -9.2985354 0.4434812 0.43834687 0.7464683 0.14562844 -9.2985354 0 890300 -9.2985372 -9.2985372 -0.08283192 -0.14867794 0.19948766 -0.29930548 -9.2985372 0 890400 -9.2985399 -9.2985399 -0.025873265 -0.0081224961 -0.012037338 -0.057459961 -9.2985399 0 890500 -9.29854 -9.29854 0.0060489305 0.005418478 0.0060192943 0.0067090193 -9.29854 0 890600 -9.29854 -9.29854 -0.00040572713 -0.0005666171 -0.00083533304 0.00018476875 -9.29854 0 890700 -9.29854 -9.29854 -0.00011050452 -2.8545432e-05 0.00016442857 -0.0004673967 -9.29854 0 890800 -9.29854 -9.29854 -1.1353021e-06 1.8735429e-06 8.4521575e-06 -1.3731607e-05 -9.29854 0 890840 -9.29854 -9.29854 1.0217963e-06 2.6369013e-06 1.7080923e-06 -1.2796047e-06 -9.29854 0 Loop time of 1.84499 on 1 procs for 831 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2980303408 -9.29854001765 -9.29854001765 Force two-norm initial, final = 0.0800274 9.10897e-09 Force max component initial, final = 0.0748079 6.97474e-09 Final line search alpha, max atom move = 1 6.97474e-09 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 92.88 Neigh | 0.010568 | 0.010568 | 0.010568 | 0.0 | 0.57 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 1.18 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.09796 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 890840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890840 -9.3019832 -9.3019832 -6.4430649 -8.7411326 6.8959182 -17.48398 -9.3019832 0 890900 -9.3021707 -9.3021707 0.30874398 0.13958849 0.83306772 -0.046424256 -9.3021707 0 891000 -9.3021767 -9.3021767 0.055514233 0.084917269 0.045396328 0.036229101 -9.3021767 0 891100 -9.3021769 -9.3021769 0.027600578 0.053338591 -0.0071393593 0.036602501 -9.3021769 0 891200 -9.302177 -9.302177 0.0015914128 -0.020244964 -0.0065643496 0.031583552 -9.302177 0 891300 -9.302177 -9.302177 -0.00015539469 0.011419066 0.0077600219 -0.019645272 -9.302177 0 891400 -9.302177 -9.302177 1.2205237e-05 -2.4530251e-05 -1.4330538e-05 7.5476501e-05 -9.302177 0 891500 -9.302177 -9.302177 -1.7358728e-06 4.6415826e-07 1.6748005e-06 -7.3465773e-06 -9.302177 0 891536 -9.302177 -9.302177 5.3828744e-06 1.201743e-05 1.0255518e-05 -6.1243247e-06 -9.302177 0 Loop time of 1.64343 on 1 procs for 696 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30198317146 -9.30217704837 -9.30217704837 Force two-norm initial, final = 0.0558358 4.68838e-08 Force max component initial, final = 0.0462449 3.17828e-08 Final line search alpha, max atom move = 1 3.17828e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.566 | 1.566 | 1.566 | 0.0 | 95.29 Neigh | 0.0032296 | 0.0032296 | 0.0032296 | 0.0 | 0.20 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 1.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.04 Other | | 0.05576 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 891536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891536 -9.3031599 -9.3031599 -1.8644859 -9.4970752 8.779976 -4.8763584 -9.3031599 0 891600 -9.3031796 -9.3031796 -0.15387229 -0.20045908 -0.16496246 -0.096195325 -9.3031796 0 891700 -9.30318 -9.30318 0.017898393 0.023723963 -0.012743587 0.042714803 -9.30318 0 891800 -9.30318 -9.30318 -0.0017115915 0.011773683 -0.0019857494 -0.014922708 -9.30318 0 891900 -9.30318 -9.30318 -0.0073638665 -0.0032189816 -0.0069418473 -0.011930771 -9.30318 0 892000 -9.30318 -9.30318 -0.0032017953 -0.0021602952 -0.010960138 0.0035150472 -9.30318 0 892100 -9.30318 -9.30318 0.0027475907 -0.00098054836 0.0030514636 0.0061718568 -9.30318 0 892200 -9.30318 -9.30318 0.00092033345 0.00076189821 0.0021659953 -0.00016689314 -9.30318 0 892300 -9.30318 -9.30318 7.4373223e-05 8.6719129e-05 8.1732648e-05 5.4667891e-05 -9.30318 0 892360 -9.30318 -9.30318 -1.846153e-05 -8.9039461e-06 -2.3417482e-05 -2.3063162e-05 -9.30318 0 Loop time of 2.1453 on 1 procs for 824 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 = -9.30315994357 -9.303180045 -9.303180045 Force two-norm initial, final = 0.0366722 1.21791e-07 Force max component initial, final = 0.0251137 6.19047e-08 Final line search alpha, max atom move = 1 6.19047e-08 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0411 | 2.0411 | 2.0411 | 0.0 | 95.14 Neigh | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.07 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.99 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.04 Other | | 0.08066 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 892360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892360 -9.3018753 -9.3018753 2.3809295 -9.2978319 9.9200354 6.5205852 -9.3018753 0 892400 -9.3019046 -9.3019046 0.071843124 0.098283225 0.23571086 -0.11846472 -9.3019046 0 892500 -9.3019058 -9.3019058 -0.042154495 0.13634851 -0.12697972 -0.13583228 -9.3019058 0 892600 -9.3019061 -9.3019061 -0.02076873 -0.021831444 -0.015729548 -0.024745197 -9.3019061 0 892700 -9.3019061 -9.3019061 0.0034095599 -0.0039358037 -0.032921549 0.047086032 -9.3019061 0 892800 -9.3019061 -9.3019061 0.00060622266 0.00024348966 0.00099989286 0.00057528545 -9.3019061 0 892900 -9.3019061 -9.3019061 1.522039e-06 1.3383825e-06 1.7563145e-06 1.47142e-06 -9.3019061 0 893000 -9.3019061 -9.3019061 6.8127176e-08 1.1436595e-07 3.1568623e-08 5.8446958e-08 -9.3019061 0 893054 -9.3019061 -9.3019061 4.0756414e-08 1.1127341e-08 6.9198643e-08 4.1943257e-08 -9.3019061 0 Loop time of 1.47851 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30187533489 -9.3019061388 -9.3019061388 Force two-norm initial, final = 0.0400703 2.16188e-10 Force max component initial, final = 0.0262304 1.82949e-10 Final line search alpha, max atom move = 1 1.82949e-10 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 94.77 Neigh | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.10 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 1.21 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.0572 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893054 -9.2990771 -9.2990771 4.9746121 -8.6229297 9.3616898 14.185076 -9.2990771 0 893100 -9.2991901 -9.2991901 -0.14232395 -0.12412769 -0.1550042 -0.14783995 -9.2991901 0 893200 -9.2991939 -9.2991939 0.0075033549 -0.0033589934 -0.0032479236 0.029116982 -9.2991939 0 893300 -9.2991939 -9.2991939 0.0031646435 0.0033555299 0.0036125735 0.0025258269 -9.2991939 0 893400 -9.2991939 -9.2991939 0.00029463993 0.0017596933 0.00088320797 -0.0017589815 -9.2991939 0 893500 -9.2991939 -9.2991939 -0.0053566827 -0.00049577831 -0.0087916924 -0.0067825775 -9.2991939 0 893600 -9.2991939 -9.2991939 1.6226491e-05 4.5888297e-05 -3.5182353e-06 6.3094101e-06 -9.2991939 0 893621 -9.2991939 -9.2991939 8.5563752e-06 4.2608808e-05 1.4145674e-06 -1.835425e-05 -9.2991939 0 Loop time of 1.19136 on 1 procs for 567 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 = -9.29907711091 -9.29919387321 -9.29919387321 Force two-norm initial, final = 0.0511335 1.30033e-07 Force max component initial, final = 0.0375114 1.12722e-07 Final line search alpha, max atom move = 1 1.12722e-07 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 94.44 Neigh | 0.0045662 | 0.0045662 | 0.0045662 | 0.0 | 0.38 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 1.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.04625 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893621 -9.2956479 -9.2956479 6.6664385 -7.1472983 9.2431572 17.903456 -9.2956479 0 893700 -9.2958237 -9.2958237 -0.0016172246 0.12268829 -0.24932328 0.12178331 -9.2958237 0 893800 -9.2958249 -9.2958249 0.16527853 0.053007947 0.26574881 0.17707885 -9.2958249 0 893900 -9.295825 -9.295825 -0.026697998 0.043334484 -0.0076718926 -0.11575659 -9.295825 0 894000 -9.2958251 -9.2958251 0.002591437 0.0043997962 0.0039838151 -0.00060930031 -9.2958251 0 894100 -9.2958251 -9.2958251 0.0064663459 0.0053612362 0.0057536231 0.0082841785 -9.2958251 0 894200 -9.2958251 -9.2958251 0.00074634876 -0.00059648696 -0.00046714034 0.0033026736 -9.2958251 0 894300 -9.2958251 -9.2958251 -0.0004222491 -0.0010894052 -0.001052603 0.0008752608 -9.2958251 0 894325 -9.2958251 -9.2958251 2.9581922e-05 4.8651268e-05 4.2185031e-05 -2.0905318e-06 -9.2958251 0 Loop time of 1.49434 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 = -9.29564788757 -9.29582511954 -9.29582511954 Force two-norm initial, final = 0.0575736 4.04793e-07 Force max component initial, final = 0.0473523 1.28729e-07 Final line search alpha, max atom move = 0.5 6.43647e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 94.67 Neigh | 0.0036323 | 0.0036323 | 0.0036323 | 0.0 | 0.24 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 1.22 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.05 Other | | 0.0569 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 894325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894325 -9.2922543 -9.2922543 6.7520592 -5.7622659 7.9240564 18.094387 -9.2922543 0 894400 -9.2924296 -9.2924296 -0.17265501 -0.66986542 0.20099008 -0.049089679 -9.2924296 0 894500 -9.2924315 -9.2924315 0.11325445 0.18718553 0.24767075 -0.095092936 -9.2924315 0 894600 -9.2924317 -9.2924317 0.092306316 0.13235273 0.13311621 0.011450002 -9.2924317 0 894700 -9.2924318 -9.2924318 0.0081635153 0.0074921401 0.013591636 0.0034067702 -9.2924318 0 894800 -9.2924321 -9.2924321 -0.0029385016 -0.0062164819 0.016347195 -0.018946218 -9.2924321 0 894900 -9.2924321 -9.2924321 -0.009189167 -0.011073722 -0.0077805753 -0.0087132038 -9.2924321 0 895000 -9.2924321 -9.2924321 -0.0022223713 -0.0041722057 -0.0015907951 -0.00090411317 -9.2924321 0 895040 -9.2924321 -9.2924321 -2.1070777e-07 2.6190719e-06 1.2787644e-05 -1.603884e-05 -9.2924321 0 Loop time of 1.94971 on 1 procs for 715 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 = -9.29225433602 -9.29243210967 -9.29243210967 Force two-norm initial, final = 0.0555094 3.49157e-07 Force max component initial, final = 0.0478681 9.98745e-08 Final line search alpha, max atom move = 0.5 4.99372e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8504 | 1.8504 | 1.8504 | 0.0 | 94.91 Neigh | 0.003629 | 0.003629 | 0.003629 | 0.0 | 0.19 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 1.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.06879 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 895040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895040 -9.2893078 -9.2893078 5.940036 -4.381816 6.3052618 15.896662 -9.2893078 0 895100 -9.2894421 -9.2894421 0.50854778 -0.73105675 0.0020803535 2.2546197 -9.2894421 0 895200 -9.289444 -9.289444 -0.035522692 -0.036427104 -0.062012872 -0.0081281001 -9.289444 0 895300 -9.289444 -9.289444 -0.0056852828 -0.03455375 -0.062717161 0.080215063 -9.289444 0 895400 -9.2894441 -9.2894441 0.0012304293 0.0013573937 0.00034162192 0.0019922722 -9.2894441 0 895500 -9.2894441 -9.2894441 0.0017331651 0.0056868317 0.0050488886 -0.0055362249 -9.2894441 0 895600 -9.2894441 -9.2894441 0.0010438958 0.0050544335 0.0011845054 -0.0031072515 -9.2894441 0 895700 -9.2894441 -9.2894441 0.00042975213 0.0015461547 0.001076309 -0.0013332073 -9.2894441 0 895800 -9.2894441 -9.2894441 -0.00034248323 -0.00041669899 -0.00041365413 -0.00019709657 -9.2894441 0 895859 -9.2894441 -9.2894441 -5.372638e-05 -2.9684115e-05 -3.1189151e-05 -0.00010030587 -9.2894441 0 Loop time of 2.05215 on 1 procs for 819 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28930777331 -9.28944410798 -9.28944410798 Force two-norm initial, final = 0.0476667 3.37053e-07 Force max component initial, final = 0.0420653 2.65417e-07 Final line search alpha, max atom move = 1 2.65417e-07 Iterations, force evaluations = 819 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9463 | 1.9463 | 1.9463 | 0.0 | 94.84 Neigh | 0.0033112 | 0.0033112 | 0.0033112 | 0.0 | 0.16 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 1.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.08013 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895859 -9.2869937 -9.2869937 4.3521371 -3.633809 4.3300194 12.360201 -9.2869937 0 895900 -9.2870714 -9.2870714 -0.72234719 -0.46889212 -1.411642 -0.2865075 -9.2870714 0 896000 -9.2870761 -9.2870761 0.14512243 0.21259946 -0.01115933 0.23392718 -9.2870761 0 896100 -9.2870761 -9.2870761 0.0097549628 -0.030665788 0.043671579 0.016259098 -9.2870761 0 896200 -9.2870761 -9.2870761 0.00025659264 0.00046701242 0.00018185542 0.00012091009 -9.2870761 0 896253 -9.2870761 -9.2870761 -0.001012007 -0.00017941383 -0.001501657 -0.0013549501 -9.2870761 0 Loop time of 1.29607 on 1 procs for 394 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 = -9.28699369211 -9.2870761417 -9.2870761417 Force two-norm initial, final = 0.0367085 5.38464e-06 Force max component initial, final = 0.0327142 3.97501e-06 Final line search alpha, max atom move = 1 3.97501e-06 Iterations, force evaluations = 394 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 93.41 Neigh | 0.0033896 | 0.0033896 | 0.0033896 | 0.0 | 0.26 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 0.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.03 Other | | 0.07042 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 896253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896253 -9.2854278 -9.2854278 3.1257353 -1.9660303 2.9991166 8.3441198 -9.2854278 0 896300 -9.2854644 -9.2854644 0.090800133 -0.19895078 0.30189017 0.169461 -9.2854644 0 896400 -9.2854652 -9.2854652 0.055843008 0.033160438 0.042762141 0.091606445 -9.2854652 0 896500 -9.2854653 -9.2854653 0.012468824 0.031166345 0.025051351 -0.018811225 -9.2854653 0 896600 -9.2854654 -9.2854654 0.013063728 -0.0079698326 -0.017435705 0.064596722 -9.2854654 0 896700 -9.2854654 -9.2854654 0.015728614 0.018565405 0.010767222 0.017853216 -9.2854654 0 896800 -9.2854654 -9.2854654 -0.0082014142 -0.011670642 -0.0065264484 -0.0064071523 -9.2854654 0 896900 -9.2854654 -9.2854654 0.00045465597 0.00073768733 0.00036340896 0.00026287162 -9.2854654 0 896965 -9.2854654 -9.2854654 2.2832043e-05 2.2208664e-05 1.9650229e-05 2.6637235e-05 -9.2854654 0 Loop time of 3.03521 on 1 procs for 712 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28542775826 -9.28546543685 -9.28546543685 Force two-norm initial, final = 0.0245356 4.07437e-07 Force max component initial, final = 0.0220882 7.81947e-08 Final line search alpha, max atom move = 0.5 3.90974e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8909 | 2.8909 | 2.8909 | 0.0 | 95.25 Neigh | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.1148 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896965 -9.2846443 -9.2846443 1.4936752 -0.85690322 1.4149114 3.9230175 -9.2846443 0 897000 -9.2846521 -9.2846521 0.57667929 0.87418283 0.47526099 0.38059407 -9.2846521 0 897100 -9.2846526 -9.2846526 -0.0024494363 -0.014865282 0.0080995315 -0.00058255891 -9.2846526 0 897200 -9.2846526 -9.2846526 0.0015542484 0.0016057668 0.00092142576 0.0021355526 -9.2846526 0 897300 -9.2846526 -9.2846526 -0.00078882213 -4.2647535e-05 -0.0020614107 -0.00026240815 -9.2846526 0 897318 -9.2846526 -9.2846526 0.00031033402 0.0003791053 -0.00090986218 0.0014617589 -9.2846526 0 Loop time of 0.80284 on 1 procs for 353 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 = -9.28464428726 -9.28465260202 -9.28465260202 Force two-norm initial, final = 0.0114982 4.70857e-06 Force max component initial, final = 0.0103861 3.86993e-06 Final line search alpha, max atom move = 1 3.86993e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76097 | 0.76097 | 0.76097 | 0.0 | 94.79 Neigh | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.19 Comm | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 1.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.04 Other | | 0.03042 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897318 -9.284691 -9.284691 -0.17809121 0.17995914 -0.15789108 -0.55634171 -9.284691 0 897400 -9.2846912 -9.2846912 0.013977283 0.0082389869 0.0094278744 0.024264988 -9.2846912 0 897500 -9.2846912 -9.2846912 0.011678546 0.017257035 0.018038361 -0.00025975709 -9.2846912 0 897600 -9.2846912 -9.2846912 -0.00019530776 0.0010245857 0.0023967665 -0.0040072755 -9.2846912 0 897700 -9.2846912 -9.2846912 0.0026700379 0.0014567993 0.0017742461 0.0047790684 -9.2846912 0 897800 -9.2846912 -9.2846912 -9.9696065e-05 -0.00034054778 -0.00029401675 0.00033547633 -9.2846912 0 897900 -9.2846912 -9.2846912 -5.1313231e-06 -4.2269481e-06 -4.2801069e-06 -6.8869143e-06 -9.2846912 0 898000 -9.2846912 -9.2846912 3.9065862e-07 7.4182234e-07 7.2415208e-07 -2.9399856e-07 -9.2846912 0 898019 -9.2846912 -9.2846912 -6.6754505e-07 -6.1358437e-07 -6.5298149e-07 -7.360693e-07 -9.2846912 0 Loop time of 1.61865 on 1 procs for 701 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28469096814 -9.28469117597 -9.28469117597 Force two-norm initial, final = 0.00164646 3.34667e-09 Force max component initial, final = 0.00147298 1.94883e-09 Final line search alpha, max atom move = 1 1.94883e-09 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 1.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.04 Other | | 0.06095 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898019 -9.2855706 -9.2855706 -1.8071045 1.5053435 -1.994913 -4.9317441 -9.2855706 0 898100 -9.2855847 -9.2855847 0.0087815982 -0.069663266 0.016336252 0.079671809 -9.2855847 0 898200 -9.2855847 -9.2855847 0.0079717954 0.017846278 0.005256037 0.00081307184 -9.2855847 0 898300 -9.2855847 -9.2855847 0.0008983944 0.0034597198 0.0012664771 -0.0020310136 -9.2855847 0 898395 -9.2855847 -9.2855847 1.33004e-06 2.9620414e-06 3.4672448e-07 6.8135402e-07 -9.2855847 0 Loop time of 0.871935 on 1 procs for 376 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28557056356 -9.28558469598 -9.28558469598 Force two-norm initial, final = 0.0149301 1.53723e-07 Force max component initial, final = 0.0130573 3.37962e-08 Final line search alpha, max atom move = 0.5 1.68981e-08 Iterations, force evaluations = 376 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8276 | 0.8276 | 0.8276 | 0.0 | 94.92 Neigh | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.19 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 1.15 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.04 Other | | 0.03226 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898395 -9.2872675 -9.2872675 -3.0234663 2.7260039 -2.8707223 -8.9256804 -9.2872675 0 898400 -9.2872967 -9.2872967 3.0059847 6.6748699 5.2008542 -2.8577699 -9.2872967 0 898500 -9.2873129 -9.2873129 -0.28125591 -0.25649821 -0.27441546 -0.31285406 -9.2873129 0 898600 -9.2873135 -9.2873135 0.11971216 0.1413579 0.060188157 0.15759042 -9.2873135 0 898700 -9.2873138 -9.2873138 -0.056736316 -0.0036753805 0.033259219 -0.19979279 -9.2873138 0 898800 -9.287314 -9.287314 0.029572643 0.0071494512 0.05030305 0.031265429 -9.287314 0 898900 -9.2873141 -9.2873141 -0.00059267107 -0.0006607248 -0.00035913184 -0.00075815657 -9.2873141 0 898944 -9.2873141 -9.2873141 -0.00068522911 -0.0011113533 -0.00024824858 -0.00069608544 -9.2873141 0 Loop time of 1.31955 on 1 procs for 549 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 = -9.28726754753 -9.28731405752 -9.28731405752 Force two-norm initial, final = 0.0263826 3.54251e-06 Force max component initial, final = 0.0236299 2.94171e-06 Final line search alpha, max atom move = 1 2.94171e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 94.83 Neigh | 0.0032876 | 0.0032876 | 0.0032876 | 0.0 | 0.25 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 1.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.04 Other | | 0.04916 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898944 -9.2896803 -9.2896803 -4.0234276 4.0058583 -4.375676 -11.700465 -9.2896803 0 899000 -9.2897643 -9.2897643 -0.10037378 -0.41025681 0.068275867 0.040859607 -9.2897643 0 899100 -9.2897708 -9.2897708 -0.087366465 -0.084146424 -0.125217 -0.052735975 -9.2897708 0 899200 -9.2897712 -9.2897712 -0.084746228 -0.10696124 -0.0093615872 -0.13791586 -9.2897712 0 899300 -9.2897718 -9.2897718 -0.023554662 -0.18475924 -0.12596607 0.24006132 -9.2897718 0 899400 -9.2897719 -9.2897719 -0.0014516986 -0.0069711731 -0.0014654096 0.0040814868 -9.2897719 0 899500 -9.2897719 -9.2897719 -0.0011296502 -0.0014133424 -0.0024541935 0.00047858514 -9.2897719 0 899600 -9.2897719 -9.2897719 -0.00062411928 -0.001014152 -0.00064188063 -0.00021632523 -9.2897719 0 899669 -9.2897719 -9.2897719 -2.2127922e-06 -4.6540057e-05 4.0321063e-05 -4.1938216e-07 -9.2897719 0 Loop time of 1.77641 on 1 procs for 725 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2896802782 -9.28977192866 -9.28977192866 Force two-norm initial, final = 0.0354887 4.6521e-07 Force max component initial, final = 0.0309722 1.23165e-07 Final line search alpha, max atom move = 0.5 6.15827e-08 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6634 | 1.6634 | 1.6634 | 0.0 | 93.64 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.21 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 1.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.08714 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 899669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899669 -9.2926829 -9.2926829 -5.0264766 5.1065375 -5.7884501 -14.397517 -9.2926829 0 899700 -9.292812 -9.292812 -0.74328603 0.95548858 -0.78279461 -2.4025521 -9.292812 0 899800 -9.2928204 -9.2928204 -0.33568119 -0.25310934 -1.0514564 0.29752218 -9.2928204 0 899900 -9.2928207 -9.2928207 -0.042359598 -0.0051194496 -0.086583388 -0.035375956 -9.2928207 0 900000 -9.2928207 -9.2928207 -0.0016522432 0.0067839825 -0.021833815 0.010093103 -9.2928207 0 900100 -9.2928208 -9.2928208 0.00090697453 -0.0026290617 0.0013112698 0.0040387154 -9.2928208 0 900200 -9.2928208 -9.2928208 0.00079772773 0.003086718 0.0024217858 -0.0031153206 -9.2928208 0 900277 -9.2928208 -9.2928208 7.7594143e-05 0.00020030308 0.00016439857 -0.00013191922 -9.2928208 0 Loop time of 1.47356 on 1 procs for 608 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 = -9.29268289988 -9.29282076871 -9.29282076871 Force two-norm initial, final = 0.0441518 8.35048e-07 Force max component initial, final = 0.0381047 5.29948e-07 Final line search alpha, max atom move = 1 5.29948e-07 Iterations, force evaluations = 608 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 93.83 Neigh | 0.0046782 | 0.0046782 | 0.0046782 | 0.0 | 0.32 Comm | 0.016606 | 0.016606 | 0.016606 | 0.0 | 1.13 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.04 Other | | 0.06887 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 900277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900277 -9.296048 -9.296048 -6.7830465 4.4770553 -7.4074201 -17.418775 -9.296048 0 900300 -9.2962046 -9.2962046 0.8534222 4.6401612 -1.8372714 -0.24262324 -9.2962046 0 900400 -9.2962214 -9.2962214 0.08816521 0.27328924 0.25890728 -0.26770089 -9.2962214 0 900500 -9.2962235 -9.2962235 0.048730198 0.24034538 0.14987842 -0.24403321 -9.2962235 0 900600 -9.2962255 -9.2962255 -0.0049822392 0.0048033102 0.03067573 -0.050425758 -9.2962255 0 900700 -9.2962258 -9.2962258 -0.026082948 -0.036027285 -0.022932637 -0.019288921 -9.2962258 0 900800 -9.2962258 -9.2962258 0.00034297787 -0.0030928775 0.0062146775 -0.0020928663 -9.2962258 0 900900 -9.2962258 -9.2962258 0.0012269831 0.0049109971 -0.0015035196 0.00027347175 -9.2962258 0 901000 -9.2962258 -9.2962258 -0.00074229591 0.0040828238 -0.010207349 0.0038976374 -9.2962258 0 901003 -9.2962258 -9.2962258 0.00060109704 0.0015357101 -0.00051444921 0.00078203028 -9.2962258 0 Loop time of 1.69652 on 1 procs for 726 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29604799311 -9.29622583448 -9.29622583448 Force two-norm initial, final = 0.0524363 5.24457e-06 Force max component initial, final = 0.0460907 4.06198e-06 Final line search alpha, max atom move = 1 4.06198e-06 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 94.48 Neigh | 0.0094995 | 0.0094995 | 0.0094995 | 0.0 | 0.56 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 1.38 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.04 Other | | 0.05995 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 901003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901003 -9.2993064 -9.2993064 -5.8200874 6.7908231 -8.5428213 -15.708264 -9.2993064 0 901100 -9.2994549 -9.2994549 0.0040982974 -0.41705892 -0.098265231 0.52761904 -9.2994549 0 901200 -9.2994592 -9.2994592 -0.49737386 -0.38456245 -0.55894431 -0.54861483 -9.2994592 0 901300 -9.2994604 -9.2994604 0.1718793 0.11467762 0.17376952 0.22719076 -9.2994604 0 901400 -9.299461 -9.299461 -0.15074218 -0.078581771 -0.22521618 -0.14842859 -9.299461 0 901500 -9.2994612 -9.2994612 0.048305027 0.0043702055 0.075838286 0.06470659 -9.2994612 0 901600 -9.2994612 -9.2994612 -0.010150855 0.018152481 -0.024593348 -0.024011699 -9.2994612 0 901700 -9.2994612 -9.2994612 0.00027914843 -0.028010668 0.0094216798 0.019426434 -9.2994612 0 901800 -9.2994612 -9.2994612 -0.001138911 0.002680939 -0.0051645258 -0.00093314601 -9.2994612 0 901900 -9.2994612 -9.2994612 -0.0015734058 -0.0064530966 0.0046730512 -0.002940172 -9.2994612 0 902000 -9.2994612 -9.2994612 -0.0018209255 -0.0023447425 -0.0011633793 -0.0019546547 -9.2994612 0 902100 -9.2994612 -9.2994612 -6.8001264e-05 0.00078808743 0.00015660796 -0.0011486992 -9.2994612 0 902200 -9.2994612 -9.2994612 -0.00015998831 -6.8759382e-05 -0.00013637468 -0.00027483086 -9.2994612 0 902294 -9.2994612 -9.2994612 -0.00032252782 -0.00020962158 -0.00033472397 -0.00042323792 -9.2994612 0 Loop time of 3.42254 on 1 procs for 1291 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29930638309 -9.2994612445 -9.2994612445 Force two-norm initial, final = 0.0514739 1.58557e-06 Force max component initial, final = 0.041554 1.11968e-06 Final line search alpha, max atom move = 1 1.11968e-06 Iterations, force evaluations = 1291 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2615 | 3.2615 | 3.2615 | 0.0 | 95.29 Neigh | 0.0051365 | 0.0051365 | 0.0051365 | 0.0 | 0.15 Comm | 0.036173 | 0.036173 | 0.036173 | 0.0 | 1.06 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.04 Other | | 0.1182 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902294 -9.3017412 -9.3017412 -4.2604697 7.4335416 -8.6452527 -11.569698 -9.3017412 0 902300 -9.3017996 -9.3017996 2.2139911 3.4444663 -2.2103405 5.4078475 -9.3017996 0 902400 -9.3018241 -9.3018241 0.49408717 0.9236645 0.17875887 0.37983815 -9.3018241 0 902500 -9.301827 -9.301827 0.34449421 0.43499198 0.42899748 0.16949316 -9.301827 0 902600 -9.3018276 -9.3018276 0.0027595425 -0.062193975 0.062538725 0.0079338772 -9.3018276 0 902700 -9.3018277 -9.3018277 -0.012742552 -0.0084782357 -0.030415638 0.00066621777 -9.3018277 0 902800 -9.3018277 -9.3018277 -0.0019065527 -0.0036874332 -0.0025972301 0.00056500509 -9.3018277 0 902900 -9.3018277 -9.3018277 -0.0001375673 -0.00027629694 2.5752547e-05 -0.00016215751 -9.3018277 0 902925 -9.3018277 -9.3018277 0.00022396663 0.00034499244 -2.8521171e-05 0.00035542863 -9.3018277 0 Loop time of 1.51414 on 1 procs for 631 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 = -9.30174122761 -9.30182770462 -9.30182770462 Force two-norm initial, final = 0.0435302 1.40892e-06 Force max component initial, final = 0.0305994 9.40079e-07 Final line search alpha, max atom move = 1 9.40079e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 95.14 Neigh | 0.0035865 | 0.0035865 | 0.0035865 | 0.0 | 0.24 Comm | 0.016666 | 0.016666 | 0.016666 | 0.0 | 1.10 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.04 Other | | 0.05268 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 902925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902925 -9.3024819 -9.3024819 -1.1720515 9.1741384 -9.3905006 -3.2997923 -9.3024819 0 903000 -9.3024946 -9.3024946 0.063974433 -0.052752273 0.1017191 0.14295647 -9.3024946 0 903100 -9.3024946 -9.3024946 0.0064971787 0.013344882 -0.0030350501 0.009181704 -9.3024946 0 903200 -9.3024946 -9.3024946 0.00027379744 3.6436576e-06 0.00047207662 0.00034567205 -9.3024946 0 903240 -9.3024946 -9.3024946 0.00012167974 0.00027150552 0.00022805159 -0.00013451789 -9.3024946 0 Loop time of 0.720385 on 1 procs for 315 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30248187727 -9.30249462839 -9.30249462839 Force two-norm initial, final = 0.0358521 1.36374e-06 Force max component initial, final = 0.024832 7.17748e-07 Final line search alpha, max atom move = 1 7.17748e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67163 | 0.67163 | 0.67163 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079017 | 0.0079017 | 0.0079017 | 0.0 | 1.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.04 Other | | 0.04051 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903240 -9.3006737 -9.3006737 3.411249 9.7983586 -8.6338042 9.0691926 -9.3006737 0 903300 -9.3007243 -9.3007243 -0.094570317 0.15059022 -0.24317999 -0.19112118 -9.3007243 0 903400 -9.3007256 -9.3007256 -0.0096620704 -0.073127197 0.041903989 0.0022369969 -9.3007256 0 903500 -9.3007259 -9.3007259 0.0041994368 -0.093662958 0.14698845 -0.040727177 -9.3007259 0 903600 -9.3007261 -9.3007261 0.0048854791 -0.004697264 0.024777118 -0.0054234169 -9.3007261 0 903700 -9.3007261 -9.3007261 -0.0002000246 8.4009095e-05 2.6302546e-05 -0.00071038545 -9.3007261 0 903800 -9.3007261 -9.3007261 -8.1808627e-05 -6.029697e-05 -9.2905725e-05 -9.2223187e-05 -9.3007261 0 903833 -9.3007261 -9.3007261 4.5697852e-05 3.4622903e-05 4.3940775e-05 5.8529876e-05 -9.3007261 0 Loop time of 1.34855 on 1 procs for 593 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30067374187 -9.30072613218 -9.30072613218 Force two-norm initial, final = 0.0424058 2.29107e-07 Force max component initial, final = 0.0259095 1.54763e-07 Final line search alpha, max atom move = 1 1.54763e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 94.99 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 1.17 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.04 Other | | 0.05042 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903833 -9.2960598 -9.2960598 8.6610535 9.4801076 -7.0916382 23.594691 -9.2960598 0 903900 -9.2963575 -9.2963575 0.42998249 0.016699545 1.0127097 0.26053819 -9.2963575 0 904000 -9.296363 -9.296363 -0.27060566 -0.5651343 -0.034257872 -0.21242481 -9.296363 0 904100 -9.2963633 -9.2963633 0.0065066852 0.019926561 0.0083448764 -0.0087513815 -9.2963633 0 904200 -9.2963634 -9.2963634 0.012627292 0.0073196634 0.013768239 0.016793974 -9.2963634 0 904300 -9.2963634 -9.2963634 1.7849953e-05 0.00086862465 0.0010028693 -0.001817944 -9.2963634 0 904370 -9.2963634 -9.2963634 4.6174326e-06 -3.5787168e-05 -3.7814893e-05 8.7454358e-05 -9.2963634 0 Loop time of 1.16649 on 1 procs for 537 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 = -9.29605979439 -9.29636340872 -9.29636340872 Force two-norm initial, final = 0.0712722 2.93865e-07 Force max component initial, final = 0.0623978 2.31259e-07 Final line search alpha, max atom move = 1 2.31259e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 94.30 Neigh | 0.0073736 | 0.0073736 | 0.0073736 | 0.0 | 0.63 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 1.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.04 Other | | 0.0442 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 904370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904370 -9.2892486 -9.2892486 13.854972 9.108354 -5.1637873 37.62035 -9.2892486 0 904400 -9.2898804 -9.2898804 -0.6980659 0.40817619 -1.9424604 -0.55991351 -9.2898804 0 904500 -9.2899517 -9.2899517 0.2808393 0.26335028 0.67753184 -0.098364234 -9.2899517 0 904600 -9.2899528 -9.2899528 -0.0087364289 -0.017928838 -0.038896365 0.030615916 -9.2899528 0 904700 -9.2899529 -9.2899529 0.014139218 -0.0072504939 -0.0013405918 0.051008738 -9.2899529 0 904800 -9.289953 -9.289953 0.00030387205 -0.0071018634 0.0062286724 0.0017848071 -9.289953 0 904821 -9.289953 -9.289953 -6.5723514e-05 0.00030663504 -4.3092004e-05 -0.00046071358 -9.289953 0 Loop time of 0.899032 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28924859063 -9.28995295669 -9.28995295669 Force two-norm initial, final = 0.10568 1.90105e-06 Force max component initial, final = 0.0995183 1.21863e-06 Final line search alpha, max atom move = 1 1.21863e-06 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84367 | 0.84367 | 0.84367 | 0.0 | 93.84 Neigh | 0.0087497 | 0.0087497 | 0.0087497 | 0.0 | 0.97 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 1.31 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.04 Other | | 0.03434 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 904821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904821 -9.2814699 -9.2814699 15.6548 5.3467534 -3.0981434 44.715789 -9.2814699 0 904900 -9.282458 -9.282458 0.070956364 -0.031063083 0.043753065 0.20017911 -9.282458 0 905000 -9.2824662 -9.2824662 0.16914139 0.14739356 0.41550397 -0.055473345 -9.2824662 0 905100 -9.2824708 -9.2824708 0.01898065 0.0057494503 0.006930112 0.044262386 -9.2824708 0 905200 -9.2824708 -9.2824708 0.0034187716 0.0043866249 -0.001343396 0.007213086 -9.2824708 0 905300 -9.2824708 -9.2824708 -0.00072245765 -0.0010980359 -0.0013313716 0.00026203449 -9.2824708 0 905400 -9.2824708 -9.2824708 -0.00035633511 3.3649395e-05 -0.00037117263 -0.0007314821 -9.2824708 0 905500 -9.2824708 -9.2824708 9.6410303e-05 0.00020454277 0.00015083324 -6.6145094e-05 -9.2824708 0 905527 -9.2824708 -9.2824708 -2.8648192e-07 -2.4591149e-07 -3.7022561e-07 -2.4330864e-07 -9.2824708 0 Loop time of 1.57573 on 1 procs for 706 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28146991267 -9.28247080895 -9.28247080895 Force two-norm initial, final = 0.122479 6.26551e-08 Force max component initial, final = 0.118346 1.43455e-08 Final line search alpha, max atom move = 0.5 7.17275e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 94.08 Neigh | 0.016746 | 0.016746 | 0.016746 | 0.0 | 1.06 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 1.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.05669 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 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 : 905527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905527 -9.2735571 -9.2735571 16.020946 2.1306081 -2.4319124 48.364143 -9.2735571 0 905600 -9.2746428 -9.2746428 -1.2555162 -1.0874079 -1.9363054 -0.74283528 -9.2746428 0 905700 -9.2746602 -9.2746602 -0.27732184 -0.34112381 -0.29428233 -0.19655939 -9.2746602 0 905800 -9.2746611 -9.2746611 0.1108885 0.039749363 0.0011894508 0.29172668 -9.2746611 0 905900 -9.2746612 -9.2746612 -0.001648776 0.0031966992 -0.044885864 0.036742837 -9.2746612 0 906000 -9.2746613 -9.2746613 -0.022201258 -0.044540614 0.057047263 -0.079110423 -9.2746613 0 906100 -9.2746613 -9.2746613 0.0066446662 -0.007422683 0.0018042978 0.025552384 -9.2746613 0 906200 -9.2746613 -9.2746613 -0.003055737 0.0007454391 0.0054176426 -0.015330293 -9.2746613 0 906300 -9.2746613 -9.2746613 -0.021415468 -0.024104395 -0.028342559 -0.011799451 -9.2746613 0 906400 -9.2746613 -9.2746613 -0.00075630839 -0.0011225674 -0.00091326382 -0.00023309395 -9.2746613 0 906500 -9.2746613 -9.2746613 -0.00020980977 -0.00046503126 -0.00035666657 0.00019226851 -9.2746613 0 906574 -9.2746613 -9.2746613 8.2066196e-05 4.4919648e-05 5.5164384e-06 0.0001957625 -9.2746613 0 Loop time of 2.23011 on 1 procs for 1047 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27355711036 -9.27466134829 -9.27466134829 Force two-norm initial, final = 0.131524 5.39083e-07 Force max component initial, final = 0.128073 5.18341e-07 Final line search alpha, max atom move = 1 5.18341e-07 Iterations, force evaluations = 1047 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1004 | 2.1004 | 2.1004 | 0.0 | 94.18 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 0.46 Comm | 0.034902 | 0.034902 | 0.034902 | 0.0 | 1.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.04 Other | | 0.08334 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 906574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906574 -9.2660725 -9.2660725 17.203812 1.923451 -0.46595822 50.153943 -9.2660725 0 906600 -9.2670847 -9.2670847 -0.77991568 0.2865822 -0.94525585 -1.6810734 -9.2670847 0 906700 -9.2671906 -9.2671906 -0.24002379 -0.38174379 -0.088455769 -0.24987182 -9.2671906 0 906800 -9.267193 -9.267193 -0.26382337 -0.10611115 -0.37774154 -0.30761741 -9.267193 0 906900 -9.2671938 -9.2671938 -0.08994301 -0.056100392 -0.16221946 -0.051509175 -9.2671938 0 907000 -9.2671951 -9.2671951 0.11046537 0.11009919 0.10767116 0.11362577 -9.2671951 0 907100 -9.2671951 -9.2671951 -0.0028502818 -0.00084640869 0.016915669 -0.024620105 -9.2671951 0 907200 -9.2671951 -9.2671951 -0.0064076369 -0.0049450479 -0.0087155176 -0.0055623452 -9.2671951 0 907300 -9.2671951 -9.2671951 0.00027098152 0.00025998272 0.00027975768 0.00027320415 -9.2671951 0 907400 -9.2671951 -9.2671951 0.00027793039 0.00019431064 0.00035649958 0.00028298096 -9.2671951 0 907500 -9.2671951 -9.2671951 0.00018684477 8.1222268e-05 0.00038125799 9.8054045e-05 -9.2671951 0 907600 -9.2671951 -9.2671951 9.2746027e-05 0.00019607715 2.1675762e-05 6.0485168e-05 -9.2671951 0 907698 -9.2671951 -9.2671951 -1.6326343e-05 -1.8257991e-05 -1.2964108e-05 -1.7756931e-05 -9.2671951 0 Loop time of 2.31199 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26607248241 -9.2671950983 -9.2671950983 Force two-norm initial, final = 0.136009 8.86769e-08 Force max component initial, final = 0.132889 4.84131e-08 Final line search alpha, max atom move = 1 4.84131e-08 Iterations, force evaluations = 1124 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1742 | 2.1742 | 2.1742 | 0.0 | 94.04 Neigh | 0.016588 | 0.016588 | 0.016588 | 0.0 | 0.72 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 1.28 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.0904 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 907698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907698 -9.2594664 -9.2594664 15.213592 0.14148538 -0.68521169 46.184503 -9.2594664 0 907700 -9.2595247 -9.2595247 -0.24912855 2.2584087 2.5504225 -5.5562168 -9.2595247 0 907800 -9.2604155 -9.2604155 -0.57222809 -1.2704756 0.8210333 -1.267242 -9.2604155 0 907900 -9.2604225 -9.2604225 -0.14153091 -0.25929889 0.11042706 -0.27572091 -9.2604225 0 908000 -9.2604228 -9.2604228 0.12637535 0.20911343 0.12324828 0.046764345 -9.2604228 0 908100 -9.2604228 -9.2604228 0.039481401 0.0014915105 0.03918204 0.077770652 -9.2604228 0 908200 -9.2604228 -9.2604228 0.027600382 0.032931593 0.012302419 0.037567136 -9.2604228 0 908300 -9.2604228 -9.2604228 0.022319741 0.016739316 0.030259596 0.019960311 -9.2604228 0 908400 -9.2604228 -9.2604228 -0.0041385655 -0.0027313664 -0.0062407878 -0.0034435423 -9.2604228 0 908500 -9.2604228 -9.2604228 0.0009167801 -0.0045955598 0.0068607564 0.00048514368 -9.2604228 0 908600 -9.2604228 -9.2604228 3.4250557e-06 1.3107415e-05 -6.7445905e-06 3.9123421e-06 -9.2604228 0 908679 -9.2604228 -9.2604228 -4.3581084e-06 -3.3586449e-06 -5.0981899e-06 -4.6174904e-06 -9.2604228 0 Loop time of 3.11513 on 1 procs for 981 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 = -9.25946636309 -9.26042283 -9.26042283 Force two-norm initial, final = 0.125223 2.16591e-08 Force max component initial, final = 0.122451 1.35244e-08 Final line search alpha, max atom move = 1 1.35244e-08 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8858 | 2.8858 | 2.8858 | 0.0 | 92.64 Neigh | 0.049413 | 0.049413 | 0.049413 | 0.0 | 1.59 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 0.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.03 Other | | 0.1515 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 908679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908679 -9.2536773 -9.2536773 12.887628 -1.632469 -0.55385911 40.849213 -9.2536773 0 908700 -9.2543559 -9.2543559 0.47095864 0.050825514 0.79224766 0.56980275 -9.2543559 0 908800 -9.2544429 -9.2544429 0.21179175 0.58303937 0.1924723 -0.14013643 -9.2544429 0 908900 -9.2544498 -9.2544498 0.068773594 0.29502205 0.020082209 -0.10878348 -9.2544498 0 909000 -9.2544499 -9.2544499 0.0065430407 0.028431279 0.0062697592 -0.015071916 -9.2544499 0 909100 -9.25445 -9.25445 -0.00024052386 -0.00038480618 0.00039873421 -0.0007354996 -9.25445 0 909200 -9.25445 -9.25445 -0.0012721204 -0.0019397503 -0.0016590364 -0.00021757449 -9.25445 0 909300 -9.25445 -9.25445 9.184164e-06 -2.9650124e-05 -5.0353418e-05 0.00010755603 -9.25445 0 909304 -9.25445 -9.25445 5.694792e-05 6.7101439e-05 7.357676e-05 3.0165562e-05 -9.25445 0 Loop time of 2.031 on 1 procs for 625 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 = -9.25367733482 -9.25444995912 -9.25444995912 Force two-norm initial, final = 0.110906 2.78116e-07 Force max component initial, final = 0.10837 1.95291e-07 Final line search alpha, max atom move = 1 1.95291e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9065 | 1.9065 | 1.9065 | 0.0 | 93.87 Neigh | 0.0056624 | 0.0056624 | 0.0056624 | 0.0 | 0.28 Comm | 0.032851 | 0.032851 | 0.032851 | 0.0 | 1.62 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.03 Other | | 0.08527 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 909304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909304 -9.2551423 -9.2551423 -1.3932473 -0.33516213 0.50948391 -4.3540636 -9.2551423 0 909400 -9.2551519 -9.2551519 -0.083630814 -0.17362756 0.0091536232 -0.086418505 -9.2551519 0 909500 -9.2551521 -9.2551521 -0.017356468 -0.004756616 -0.047961914 0.00064912654 -9.2551521 0 909600 -9.2551522 -9.2551522 0.020748661 0.0285793 0.010382065 0.023284619 -9.2551522 0 909700 -9.2551522 -9.2551522 0.013151481 0.0080354713 0.0041111797 0.027307791 -9.2551522 0 909800 -9.2551522 -9.2551522 -0.0011259828 -0.0026466088 -0.0013453351 0.00061399542 -9.2551522 0 909900 -9.2551522 -9.2551522 -0.00028176369 -0.00094985883 0.00040807357 -0.00030350581 -9.2551522 0 909968 -9.2551522 -9.2551522 1.2033153e-05 -8.5619202e-06 2.378559e-05 2.0875789e-05 -9.2551522 0 Loop time of 1.65729 on 1 procs for 664 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25514226771 -9.25515215678 -9.25515215678 Force two-norm initial, final = 0.011912 1.59197e-07 Force max component initial, final = 0.0115575 6.31323e-08 Final line search alpha, max atom move = 1 6.31323e-08 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5804 | 1.5804 | 1.5804 | 0.0 | 95.36 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 1.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.04 Other | | 0.05756 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909968 -9.2494051 -9.2494051 11.037653 -2.1860063 -0.28706906 35.586034 -9.2494051 0 910000 -9.2499562 -9.2499562 -0.75897804 0.85649278 -1.6800523 -1.4533746 -9.2499562 0 910100 -9.2499904 -9.2499904 -0.099332552 -0.034086359 0.092835931 -0.35674723 -9.2499904 0 910200 -9.2499909 -9.2499909 -0.060526919 -0.055333268 -0.007407525 -0.11883996 -9.2499909 0 910300 -9.249991 -9.249991 -0.10550694 -0.11106035 -0.05585383 -0.14960665 -9.249991 0 910400 -9.249991 -9.249991 -0.022422176 -0.049372025 -0.033348673 0.015454171 -9.249991 0 910500 -9.2499911 -9.2499911 -0.0034964959 -0.0092437934 -0.0098173788 0.0085716844 -9.2499911 0 910600 -9.2499911 -9.2499911 -0.0032389352 -0.0078773739 -0.014331202 0.01249177 -9.2499911 0 910681 -9.2499911 -9.2499911 -6.9627573e-07 2.9229338e-05 -2.9118795e-05 -2.1993701e-06 -9.2499911 0 Loop time of 1.90332 on 1 procs for 713 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2494051314 -9.24999106082 -9.24999106082 Force two-norm initial, final = 0.0967159 2.06047e-07 Force max component initial, final = 0.0944539 7.76255e-08 Final line search alpha, max atom move = 0.5 3.88127e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.783 | 1.783 | 1.783 | 0.0 | 93.68 Neigh | 0.0065761 | 0.0065761 | 0.0065761 | 0.0 | 0.35 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 1.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.09339 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 910681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910681 -9.2452268 -9.2452268 9.2054688 -2.3813413 -0.22373976 30.221487 -9.2452268 0 910700 -9.2455939 -9.2455939 1.2777568 6.0962347 -4.0317893 1.7688251 -9.2455939 0 910800 -9.2456515 -9.2456515 -0.27488008 -0.37969098 0.031873241 -0.47682249 -9.2456515 0 910900 -9.2456524 -9.2456524 -0.14996833 0.058842835 -0.31055755 -0.19819029 -9.2456524 0 911000 -9.2456527 -9.2456527 -0.074382144 -0.16244839 -0.047714826 -0.012983219 -9.2456527 0 911100 -9.2456529 -9.2456529 -0.0055524703 -0.0038594997 0.0015145091 -0.01431242 -9.2456529 0 911200 -9.245653 -9.245653 -0.00021570712 0.00016693359 -0.00038620205 -0.00042785291 -9.245653 0 911300 -9.245653 -9.245653 -1.8769512e-06 4.6732404e-06 -1.3586922e-05 3.2828281e-06 -9.245653 0 911386 -9.245653 -9.245653 -5.1243026e-10 -3.3251342e-09 -1.7799548e-08 1.9587392e-08 -9.245653 0 Loop time of 1.5666 on 1 procs for 705 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 = -9.24522683953 -9.24565295384 -9.24565295384 Force two-norm initial, final = 0.0822425 1.12268e-09 Force max component initial, final = 0.0802551 2.15091e-10 Final line search alpha, max atom move = 1 2.15091e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 94.54 Neigh | 0.0069747 | 0.0069747 | 0.0069747 | 0.0 | 0.45 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 1.20 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.05893 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 911386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911386 -9.2417847 -9.2417847 8.0861058 -1.7701915 0.14458076 25.883928 -9.2417847 0 911400 -9.2420304 -9.2420304 1.4374315 -0.74850695 3.6562612 1.4045402 -9.2420304 0 911500 -9.2420884 -9.2420884 -0.16048875 0.33654903 -0.30234635 -0.51566893 -9.2420884 0 911600 -9.242091 -9.242091 -0.033488278 -0.080037455 0.17244939 -0.19287677 -9.242091 0 911700 -9.2420911 -9.2420911 0.043179277 0.010738452 0.074773647 0.044025733 -9.2420911 0 911800 -9.2420912 -9.2420912 0.028370844 0.014556595 0.051328346 0.019227591 -9.2420912 0 911900 -9.2420912 -9.2420912 0.00088608614 -0.00045501755 0.0044613505 -0.0013480745 -9.2420912 0 912000 -9.2420912 -9.2420912 -0.011865845 -0.0036477093 0.00045720486 -0.032407032 -9.2420912 0 912100 -9.2420912 -9.2420912 0.0013629449 -0.0084091864 0.010526142 0.0019718796 -9.2420912 0 912200 -9.2420912 -9.2420912 -8.1711975e-05 -0.0002311448 4.1832406e-05 -5.5823527e-05 -9.2420912 0 912267 -9.2420912 -9.2420912 -5.2938638e-06 0.00010037732 -7.021673e-05 -4.6042183e-05 -9.2420912 0 Loop time of 1.92418 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24178465542 -9.24209121809 -9.24209121809 Force two-norm initial, final = 0.0703214 3.50974e-07 Force max component initial, final = 0.0687649 2.66777e-07 Final line search alpha, max atom move = 1 2.66777e-07 Iterations, force evaluations = 881 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8209 | 1.8209 | 1.8209 | 0.0 | 94.63 Neigh | 0.0038478 | 0.0038478 | 0.0038478 | 0.0 | 0.20 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 1.21 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.0751 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912267 -9.2390658 -9.2390658 6.3999318 -1.5814694 0.13390042 20.647364 -9.2390658 0 912300 -9.2392504 -9.2392504 0.3880986 -0.065812838 -0.14323475 1.3733434 -9.2392504 0 912400 -9.2392603 -9.2392603 0.0051477576 -0.28660712 0.43025601 -0.12820562 -9.2392603 0 912500 -9.2392621 -9.2392621 0.070292432 0.26428589 0.10547451 -0.1588831 -9.2392621 0 912600 -9.2392628 -9.2392628 -0.044263711 0.13104187 -0.17937525 -0.084457756 -9.2392628 0 912700 -9.2392634 -9.2392634 -0.0068429057 -0.0018329819 -0.0047669122 -0.013928823 -9.2392634 0 912800 -9.2392634 -9.2392634 -0.0053511273 -0.0063272787 -0.0053356626 -0.0043904406 -9.2392634 0 912900 -9.2392634 -9.2392634 -0.0035063036 -0.002356013 -0.0031479198 -0.005014978 -9.2392634 0 913000 -9.2392634 -9.2392634 0.00090701401 -0.001249221 -0.00059101741 0.0045612805 -9.2392634 0 913100 -9.2392634 -9.2392634 1.0463999e-05 -0.00052747768 0.00022668965 0.00033218003 -9.2392634 0 913200 -9.2392634 -9.2392634 -1.6107781e-05 -4.47229e-05 2.1664426e-05 -2.526487e-05 -9.2392634 0 913300 -9.2392634 -9.2392634 1.4717981e-06 5.5923052e-06 -2.4869484e-06 1.3100374e-06 -9.2392634 0 913397 -9.2392634 -9.2392634 -6.85161e-08 -9.8135088e-07 -4.7848631e-06 5.5606657e-06 -9.2392634 0 Loop time of 2.73944 on 1 procs for 1130 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 = -9.23906579836 -9.23926344413 -9.23926344413 Force two-norm initial, final = 0.0561279 2.88899e-08 Force max component initial, final = 0.0548734 1.47783e-08 Final line search alpha, max atom move = 1 1.47783e-08 Iterations, force evaluations = 1130 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6026 | 2.6026 | 2.6026 | 0.0 | 95.00 Neigh | 0.0072069 | 0.0072069 | 0.0072069 | 0.0 | 0.26 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 1.12 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.04 Other | | 0.09763 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 913397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913397 -9.2370159 -9.2370159 4.8038567 -1.285638 0.1063905 15.590818 -9.2370159 0 913400 -9.2370245 -9.2370245 3.4863622 1.7811088 1.3972446 7.2807332 -9.2370245 0 913500 -9.2371301 -9.2371301 -0.2038122 -0.17463105 -0.28400095 -0.15280459 -9.2371301 0 913600 -9.2371302 -9.2371302 -0.0098520192 -0.015312361 0.018116858 -0.032360555 -9.2371302 0 913700 -9.2371303 -9.2371303 0.001339773 0.001605282 0.0014874969 0.00092654002 -9.2371303 0 913800 -9.2371303 -9.2371303 -0.00020189487 -0.00023126347 -0.0002681575 -0.00010626364 -9.2371303 0 913839 -9.2371303 -9.2371303 -0.00023865956 -0.00044322815 -0.0002244706 -4.8279932e-05 -9.2371303 0 Loop time of 1.06238 on 1 procs for 442 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23701588769 -9.23713025191 -9.23713025191 Force two-norm initial, final = 0.0424022 1.33465e-06 Force max component initial, final = 0.0414474 1.1786e-06 Final line search alpha, max atom move = 1 1.1786e-06 Iterations, force evaluations = 442 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 94.53 Neigh | 0.0055842 | 0.0055842 | 0.0055842 | 0.0 | 0.53 Comm | 0.012562 | 0.012562 | 0.012562 | 0.0 | 1.18 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.04 Other | | 0.03949 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 913839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913839 -9.2356032 -9.2356032 3.2915924 -0.9235002 0.069942168 10.728335 -9.2356032 0 913900 -9.2356573 -9.2356573 0.55020094 0.74375392 0.77213663 0.13471226 -9.2356573 0 914000 -9.2356582 -9.2356582 0.004400449 -0.0068376772 0.0026872885 0.017351736 -9.2356582 0 914100 -9.2356582 -9.2356582 0.0043041097 -0.0047703557 0.0011934435 0.016489241 -9.2356582 0 914192 -9.2356582 -9.2356582 -0.00055912749 -0.00010363072 -0.0014105892 -0.00016316258 -9.2356582 0 Loop time of 0.813173 on 1 procs for 353 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23560321275 -9.23565823754 -9.23565823754 Force two-norm initial, final = 0.0291869 3.79603e-06 Force max component initial, final = 0.0285274 3.75141e-06 Final line search alpha, max atom move = 1 3.75141e-06 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76996 | 0.76996 | 0.76996 | 0.0 | 94.69 Neigh | 0.0036113 | 0.0036113 | 0.0036113 | 0.0 | 0.44 Comm | 0.0095432 | 0.0095432 | 0.0095432 | 0.0 | 1.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.04 Other | | 0.02967 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 914192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914192 -9.234805 -9.234805 1.8509293 -0.52478405 0.028576365 6.0489955 -9.234805 0 914200 -9.2348171 -9.2348171 -0.59600324 -0.59035501 -0.72632661 -0.47132809 -9.2348171 0 914300 -9.2348227 -9.2348227 0.1356158 0.075028812 0.12663251 0.20518608 -9.2348227 0 914400 -9.2348228 -9.2348228 0.055552434 0.090576356 0.094845345 -0.0187644 -9.2348228 0 914500 -9.2348228 -9.2348228 0.0043698382 0.0052518341 0.002671026 0.0051866544 -9.2348228 0 914600 -9.2348228 -9.2348228 0.0023203365 0.00043448757 0.0031230707 0.0034034512 -9.2348228 0 914700 -9.2348228 -9.2348228 -1.6195567e-05 9.5213537e-05 -0.00044069845 0.00029689821 -9.2348228 0 914800 -9.2348228 -9.2348228 -0.00027375274 -0.00043266635 -0.0005555579 0.00016696603 -9.2348228 0 914804 -9.2348228 -9.2348228 -0.00034481537 -0.00028267967 -0.0003054049 -0.00044636155 -9.2348228 0 Loop time of 1.48002 on 1 procs for 612 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2348050016 -9.23482278955 -9.23482278955 Force two-norm initial, final = 0.0164577 1.64288e-06 Force max component initial, final = 0.0160873 1.1871e-06 Final line search alpha, max atom move = 1 1.1871e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4074 | 1.4074 | 1.4074 | 0.0 | 95.10 Neigh | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.17 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 1.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.04 Other | | 0.05277 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 914804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914804 -9.2346082 -9.2346082 0.46759787 -0.11493387 -0.011800186 1.5295277 -9.2346082 0 914900 -9.2346094 -9.2346094 0.016533324 0.011088585 0.0075049464 0.031006442 -9.2346094 0 915000 -9.2346094 -9.2346094 0.00017812469 -0.0056892173 -0.00077906654 0.0070026579 -9.2346094 0 915100 -9.2346094 -9.2346094 -0.0065530197 -0.0093776546 -0.0082413718 -0.0020400325 -9.2346094 0 915200 -9.2346094 -9.2346094 -1.4412067e-06 -9.1875898e-06 -3.9727388e-05 4.4591358e-05 -9.2346094 0 915236 -9.2346094 -9.2346094 -5.5870293e-06 1.95209e-05 -3.1089541e-05 -5.192447e-06 -9.2346094 0 Loop time of 0.976288 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23460823908 -9.23460939768 -9.23460939768 Force two-norm initial, final = 0.00415792 1.2173e-07 Force max component initial, final = 0.00406817 8.26925e-08 Final line search alpha, max atom move = 0.5 4.13462e-08 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92625 | 0.92625 | 0.92625 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 1.19 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.03791 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915236 -9.2350101 -9.2350101 -0.87433677 0.28713597 -0.052702052 -2.8574442 -9.2350101 0 915300 -9.2350141 -9.2350141 -0.17279767 -0.30610473 -0.20835813 -0.0039301572 -9.2350141 0 915400 -9.2350142 -9.2350142 0.00025668475 -0.00027836709 0.0024980329 -0.0014496115 -9.2350142 0 915500 -9.2350142 -9.2350142 0.00091548684 0.0018173686 0.00093462565 -5.5337568e-06 -9.2350142 0 915540 -9.2350142 -9.2350142 1.8475604e-05 -0.00058152978 0.00022257044 0.00041438616 -9.2350142 0 Loop time of 0.727115 on 1 procs for 304 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23501007399 -9.23501418843 -9.23501418843 Force two-norm initial, final = 0.00778509 2.00029e-06 Force max component initial, final = 0.00760029 1.54669e-06 Final line search alpha, max atom move = 1 1.54669e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69135 | 0.69135 | 0.69135 | 0.0 | 95.08 Neigh | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.15 Comm | 0.0081248 | 0.0081248 | 0.0081248 | 0.0 | 1.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.04 Other | | 0.0262 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915540 -9.2360178 -9.2360178 -2.1902935 0.66225349 -0.09202558 -7.1411084 -9.2360178 0 915600 -9.2360422 -9.2360422 0.06400048 0.32555698 -0.10463405 -0.028921486 -9.2360422 0 915700 -9.2360437 -9.2360437 0.0025250158 -0.018242953 -0.03912668 0.06494468 -9.2360437 0 915800 -9.236044 -9.236044 -0.0028006642 -0.013863997 -0.0079838929 0.013445897 -9.236044 0 915900 -9.236044 -9.236044 0.00019847044 -0.0028160305 -0.0013281349 0.0047395766 -9.236044 0 916000 -9.236044 -9.236044 0.0031559423 0.0024333403 0.0012867012 0.0057477854 -9.236044 0 916100 -9.236044 -9.236044 0.0021084789 0.003162044 0.0022809929 0.00088239986 -9.236044 0 916200 -9.236044 -9.236044 0.00018440998 0.00090265562 0.0005647114 -0.00091413707 -9.236044 0 916263 -9.236044 -9.236044 -4.2876949e-07 -8.254489e-06 3.2082081e-06 3.7599724e-06 -9.236044 0 Loop time of 2.16423 on 1 procs for 723 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 = -9.23601783694 -9.23604403486 -9.23604403486 Force two-norm initial, final = 0.0194405 1.42885e-07 Force max component initial, final = 0.0189932 2.73105e-08 Final line search alpha, max atom move = 0.5 1.36552e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0166 | 2.0166 | 2.0166 | 0.0 | 93.18 Neigh | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.08 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 2.41 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.09294 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916263 -9.2376489 -9.2376489 -3.4936642 0.99504142 -0.1286218 -11.347412 -9.2376489 0 916300 -9.2377127 -9.2377127 0.38089805 -0.32207022 0.93983465 0.5249297 -9.2377127 0 916400 -9.2377162 -9.2377162 -0.017476682 -0.12209071 0.050115595 0.019545067 -9.2377162 0 916500 -9.2377163 -9.2377163 -0.030363649 -0.065904588 0.027311976 -0.052498336 -9.2377163 0 916600 -9.2377163 -9.2377163 -0.0058274632 0.0074583077 0.0026029865 -0.027543684 -9.2377163 0 916700 -9.2377163 -9.2377163 -0.0090360276 0.0012415955 -0.024373335 -0.0039763435 -9.2377163 0 916800 -9.2377163 -9.2377163 0.00032237222 -0.00043153316 0.00056880643 0.00082984338 -9.2377163 0 916900 -9.2377163 -9.2377163 0.00015030289 0.0001341965 0.00029718142 1.9530743e-05 -9.2377163 0 917000 -9.2377163 -9.2377163 1.9637405e-05 7.962648e-05 9.8060514e-05 -0.00011877478 -9.2377163 0 917100 -9.2377163 -9.2377163 3.0163848e-06 1.935955e-06 1.5129789e-06 5.6002207e-06 -9.2377163 0 917200 -9.2377163 -9.2377163 -2.0558021e-08 -2.6198747e-08 -3.7915878e-08 2.4405617e-09 -9.2377163 0 917231 -9.2377163 -9.2377163 1.9092475e-09 -9.6267763e-09 -2.5351867e-08 4.0706386e-08 -9.2377163 0 Loop time of 2.26215 on 1 procs for 968 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 = -9.23764885659 -9.23771632158 -9.23771632158 Force two-norm initial, final = 0.0308771 1.31485e-10 Force max component initial, final = 0.0301772 1.08254e-10 Final line search alpha, max atom move = 1 1.08254e-10 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1474 | 2.1474 | 2.1474 | 0.0 | 94.93 Neigh | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.11 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 1.16 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.04 Other | | 0.08484 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 917231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917231 -9.2399298 -9.2399298 -4.7958123 1.264911 -0.15921795 -15.49313 -9.2399298 0 917300 -9.2400554 -9.2400554 -0.14090043 -0.061988792 -0.14051798 -0.22019453 -9.2400554 0 917400 -9.2400567 -9.2400567 0.065834013 -0.051311966 0.20008948 0.048724523 -9.2400567 0 917500 -9.2400574 -9.2400574 -0.12527606 -0.17193584 -0.057155489 -0.14673686 -9.2400574 0 917600 -9.240058 -9.240058 -0.19444721 -0.35496392 -0.39168465 0.16330695 -9.240058 0 917700 -9.2400582 -9.2400582 0.016270183 0.021872676 0.040459713 -0.013521841 -9.2400582 0 917800 -9.2400582 -9.2400582 -0.0033869072 -0.010544316 -0.0043516646 0.0047352595 -9.2400582 0 917900 -9.2400582 -9.2400582 0.00016446418 0.00030476459 0.00064358076 -0.00045495281 -9.2400582 0 917942 -9.2400582 -9.2400582 2.1298331e-08 3.3468425e-06 2.0104899e-06 -5.2934374e-06 -9.2400582 0 Loop time of 2.50531 on 1 procs for 711 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 = -9.23992983908 -9.24005820796 -9.24005820796 Force two-norm initial, final = 0.0421362 3.39485e-08 Force max component initial, final = 0.0411947 1.40747e-08 Final line search alpha, max atom move = 0.5 7.03733e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3679 | 2.3679 | 2.3679 | 0.0 | 94.51 Neigh | 0.0051849 | 0.0051849 | 0.0051849 | 0.0 | 0.21 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1107 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 917942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917942 -9.2428954 -9.2428954 -6.1044536 1.4503681 -0.17956842 -19.584161 -9.2428954 0 918000 -9.2431005 -9.2431005 -1.2140989 -0.79352262 -1.3376403 -1.5111336 -9.2431005 0 918100 -9.2431047 -9.2431047 -0.053089504 -0.035513611 -0.0052447995 -0.1185101 -9.2431047 0 918200 -9.2431049 -9.2431049 -0.084394337 -0.033587486 -0.15121118 -0.068384346 -9.2431049 0 918300 -9.2431049 -9.2431049 0.025270961 0.052901394 0.054643234 -0.031731745 -9.2431049 0 918400 -9.2431049 -9.2431049 -0.0029344893 -0.0060861239 -0.01707372 0.014356376 -9.2431049 0 918500 -9.2431049 -9.2431049 1.0885387e-05 6.0572913e-05 1.7248403e-05 -4.5165154e-05 -9.2431049 0 918584 -9.2431049 -9.2431049 6.9959754e-08 -2.105472e-07 -5.2477802e-07 9.4520448e-07 -9.2431049 0 Loop time of 2.27014 on 1 procs for 642 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24289542283 -9.24310494002 -9.24310494002 Force two-norm initial, final = 0.0532309 5.03055e-09 Force max component initial, final = 0.0520591 2.51256e-09 Final line search alpha, max atom move = 1 2.51256e-09 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1452 | 2.1452 | 2.1452 | 0.0 | 94.50 Neigh | 0.0043414 | 0.0043414 | 0.0043414 | 0.0 | 0.19 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 1.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.03 Other | | 0.09044 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 918584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918584 -9.2466054 -9.2466054 -6.8134214 2.335514 -0.085972734 -22.689805 -9.2466054 0 918600 -9.2468564 -9.2468564 3.9340611 9.0163756 6.8559902 -4.0701824 -9.2468564 0 918700 -9.2468964 -9.2468964 -0.02335385 0.69239354 0.14994462 -0.91239971 -9.2468964 0 918800 -9.246903 -9.246903 -0.2987365 0.040475055 -0.34351802 -0.59316653 -9.246903 0 918900 -9.2469037 -9.2469037 0.0097843945 0.055380165 -0.15998805 0.13396107 -9.2469037 0 919000 -9.246904 -9.246904 0.061688287 0.089272422 0.037717102 0.058075337 -9.246904 0 919100 -9.246904 -9.246904 -0.027868484 -0.010811859 -0.036407529 -0.036386064 -9.246904 0 919144 -9.246904 -9.246904 -0.00039080701 -0.00023901081 -4.7488752e-05 -0.00088592148 -9.246904 0 Loop time of 1.2287 on 1 procs for 560 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 = -9.24660535591 -9.24690402355 -9.24690402355 Force two-norm initial, final = 0.0618914 2.89882e-06 Force max component initial, final = 0.0602951 2.35424e-06 Final line search alpha, max atom move = 1 2.35424e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1594 | 1.1594 | 1.1594 | 0.0 | 94.36 Neigh | 0.0078123 | 0.0078123 | 0.0078123 | 0.0 | 0.64 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 1.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.046 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 919144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919144 -9.2510767 -9.2510767 -8.7445761 1.4183108 -0.16086612 -27.491173 -9.2510767 0 919200 -9.2515003 -9.2515003 -0.23107188 0.024846951 -0.64516529 -0.072897294 -9.2515003 0 919300 -9.2515086 -9.2515086 0.14896654 0.050820353 0.052952489 0.34312679 -9.2515086 0 919400 -9.2515088 -9.2515088 0.01823947 -0.064443816 0.015057934 0.10410429 -9.2515088 0 919500 -9.2515088 -9.2515088 -0.011947955 -0.011342326 -0.010470938 -0.014030602 -9.2515088 0 919581 -9.2515088 -9.2515088 0.0013900666 0.0015556371 0.0014922267 0.001122336 -9.2515088 0 Loop time of 1.00615 on 1 procs for 437 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25107669607 -9.25150881612 -9.25150881612 Force two-norm initial, final = 0.0746142 6.47374e-06 Force max component initial, final = 0.0730272 4.13025e-06 Final line search alpha, max atom move = 1 4.13025e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94627 | 0.94627 | 0.94627 | 0.0 | 94.05 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 1.13 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 1.20 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.03601 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 919581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919581 -9.2563774 -9.2563774 -9.4248672 2.0253695 -0.02594586 -30.274025 -9.2563774 0 919600 -9.2568478 -9.2568478 0.5177481 0.48070228 -0.43879729 1.5113393 -9.2568478 0 919700 -9.2569269 -9.2569269 -0.031214134 0.0064658245 -0.010346289 -0.089761936 -9.2569269 0 919800 -9.2569292 -9.2569292 -0.047308109 -0.10076296 0.085158061 -0.12631943 -9.2569292 0 919900 -9.2569293 -9.2569293 -0.014999595 0.0051494645 -0.022564351 -0.0275839 -9.2569293 0 920000 -9.2569293 -9.2569293 0.0031812399 -0.0079918945 0.00040662636 0.017128988 -9.2569293 0 920100 -9.2569293 -9.2569293 0.0049209762 0.0042751548 0.0035417837 0.00694599 -9.2569293 0 920200 -9.2569293 -9.2569293 0.00029520572 0.00058880313 0.00037311134 -7.6297308e-05 -9.2569293 0 920300 -9.2569293 -9.2569293 -6.0763293e-05 -9.7309768e-05 -0.00021024464 0.00012526453 -9.2569293 0 920400 -9.2569293 -9.2569293 8.8212038e-06 8.3650808e-06 9.5449745e-06 8.553556e-06 -9.2569293 0 920500 -9.2569293 -9.2569293 -2.3367682e-06 -2.6526125e-06 -2.0954844e-06 -2.2622076e-06 -9.2569293 0 920600 -9.2569293 -9.2569293 7.4619617e-09 -1.8218422e-09 9.0255901e-09 1.5182137e-08 -9.2569293 0 920642 -9.2569293 -9.2569293 -1.9636429e-08 -2.6480999e-08 -2.4982818e-08 -7.4454684e-09 -9.2569293 0 Loop time of 2.80321 on 1 procs for 1061 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25637744439 -9.25692926407 -9.25692926407 Force two-norm initial, final = 0.0823108 9.87711e-11 Force max component initial, final = 0.0803827 7.02707e-11 Final line search alpha, max atom move = 1 7.02707e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 95.30 Neigh | 0.011594 | 0.011594 | 0.011594 | 0.0 | 0.41 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 1.03 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.08995 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 920642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920642 -9.2624852 -9.2624852 -11.568399 0.30877834 0.19006436 -35.204039 -9.2624852 0 920700 -9.263191 -9.263191 0.36136336 0.48753141 0.38177605 0.21478261 -9.263191 0 920800 -9.2632097 -9.2632097 0.024552435 0.011597155 0.070399931 -0.0083397798 -9.2632097 0 920900 -9.2632098 -9.2632098 -0.007351489 0.11006631 -0.1845465 0.052425722 -9.2632098 0 921000 -9.2632099 -9.2632099 -0.0025596716 -0.0039277942 -0.006367275 0.0026160545 -9.2632099 0 921100 -9.2632099 -9.2632099 0.0054281197 0.0080090945 0.0049897058 0.0032855588 -9.2632099 0 921200 -9.2632099 -9.2632099 0.0035714529 0.0036755585 0.0032219721 0.0038168282 -9.2632099 0 921300 -9.2632099 -9.2632099 0.00012789372 1.9804176e-05 0.00014769586 0.00021618112 -9.2632099 0 921329 -9.2632099 -9.2632099 -1.7549365e-05 -4.9832563e-05 -3.6103758e-05 3.3288227e-05 -9.2632099 0 Loop time of 1.75958 on 1 procs for 687 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26248521344 -9.26320988448 -9.26320988448 Force two-norm initial, final = 0.0953528 2.04254e-07 Force max component initial, final = 0.0934266 1.32161e-07 Final line search alpha, max atom move = 1 1.32161e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 94.94 Neigh | 0.012165 | 0.012165 | 0.012165 | 0.0 | 0.69 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 1.06 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.05732 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 921329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921329 -9.2694481 -9.2694481 -13.287204 -1.9991995 0.23108966 -38.093503 -9.2694481 0 921400 -9.2703019 -9.2703019 0.49711373 0.39127582 0.25954541 0.84051997 -9.2703019 0 921500 -9.2703175 -9.2703175 -0.082923953 -0.2269829 -0.25185147 0.23006251 -9.2703175 0 921600 -9.2703181 -9.2703181 -0.044482787 -0.16276824 -0.045322457 0.07464234 -9.2703181 0 921700 -9.2703186 -9.2703186 -0.041263014 -0.03328836 -0.048130931 -0.04236975 -9.2703186 0 921800 -9.2703188 -9.2703188 0.015223757 0.044848257 0.0020141569 -0.0011911434 -9.2703188 0 921900 -9.2703188 -9.2703188 0.00051826028 0.0035691313 -0.00045460396 -0.0015597465 -9.2703188 0 922000 -9.2703188 -9.2703188 0.00035999335 0.00081900898 0.00016540752 9.5563541e-05 -9.2703188 0 922038 -9.2703188 -9.2703188 7.4429882e-08 3.8894167e-06 5.0781189e-06 -8.744246e-06 -9.2703188 0 Loop time of 1.62908 on 1 procs for 709 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26944805815 -9.27031875418 -9.27031875418 Force two-norm initial, final = 0.103318 9.15e-08 Force max component initial, final = 0.101036 2.31929e-08 Final line search alpha, max atom move = 0.5 1.15964e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 93.89 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 1.41 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 1.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.05697 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 922038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922038 -9.2770215 -9.2770215 -12.733234 -0.90811589 1.0113343 -38.302922 -9.2770215 0 922100 -9.2779002 -9.2779002 -0.35570367 0.53995031 2.5534095 -4.1604708 -9.2779002 0 922200 -9.2779356 -9.2779356 -0.060251233 -0.00077189587 0.013830307 -0.19381211 -9.2779356 0 922300 -9.2779357 -9.2779357 -0.050797483 -0.19665399 -0.14677074 0.19103228 -9.2779357 0 922400 -9.2779358 -9.2779358 -0.029453003 -0.034712198 -0.028100925 -0.025545886 -9.2779358 0 922500 -9.2779358 -9.2779358 -0.00010259354 -0.00034128308 -0.00026405408 0.00029755655 -9.2779358 0 922600 -9.2779358 -9.2779358 8.2442653e-05 0.00017331152 0.00016865926 -9.4642816e-05 -9.2779358 0 922700 -9.2779358 -9.2779358 -8.1262224e-06 -1.221037e-05 -1.7196299e-05 5.0280019e-06 -9.2779358 0 922745 -9.2779358 -9.2779358 -6.7956665e-08 -1.5781348e-07 7.2643986e-09 -5.3320915e-08 -9.2779358 0 Loop time of 1.44593 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 = -9.27702148734 -9.27793577234 -9.27793577234 Force two-norm initial, final = 0.103895 7.96352e-09 Force max component initial, final = 0.101526 1.46789e-09 Final line search alpha, max atom move = 0.5 7.33945e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3537 | 1.3537 | 1.3537 | 0.0 | 93.62 Neigh | 0.017137 | 0.017137 | 0.017137 | 0.0 | 1.19 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 1.30 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.05561 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 922745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922745 -9.2846983 -9.2846983 -12.663612 -2.4896484 1.8541592 -37.355346 -9.2846983 0 922800 -9.2855491 -9.2855491 -0.074722309 -0.081991793 0.4214538 -0.56362893 -9.2855491 0 922900 -9.285581 -9.285581 -0.07419368 -0.057656066 -0.054971211 -0.10995376 -9.285581 0 923000 -9.2855821 -9.2855821 -0.038073336 -0.080310029 -0.27966327 0.24575329 -9.2855821 0 923100 -9.2855825 -9.2855825 -0.034660086 -0.038119811 -0.038514559 -0.027345887 -9.2855825 0 923200 -9.2855826 -9.2855826 -9.025039e-05 0.00086102688 0.0017450534 -0.0028768314 -9.2855826 0 923300 -9.2855826 -9.2855826 -0.0035848036 -0.010922691 -0.00099298452 0.0011612647 -9.2855826 0 923400 -9.2855826 -9.2855826 2.7610691e-05 3.6833389e-05 7.4682573e-06 3.8530426e-05 -9.2855826 0 923449 -9.2855826 -9.2855826 -2.162699e-06 -5.6802182e-06 -5.6202804e-06 4.8124017e-06 -9.2855826 0 Loop time of 1.49416 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 = -9.28469831265 -9.2855826264 -9.2855826264 Force two-norm initial, final = 0.101615 6.28974e-08 Force max component initial, final = 0.098954 1.50364e-08 Final line search alpha, max atom move = 0.5 7.51822e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 93.87 Neigh | 0.014285 | 0.014285 | 0.014285 | 0.0 | 0.96 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 1.28 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.05734 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 923449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923449 -9.2918152 -9.2918152 -11.812809 -5.0041248 2.9701742 -33.404476 -9.2918152 0 923500 -9.2925078 -9.2925078 0.1215032 1.0411548 -0.76171226 0.085067117 -9.2925078 0 923600 -9.2925272 -9.2925272 0.92538661 1.505597 -0.22147033 1.4920332 -9.2925272 0 923700 -9.2925278 -9.2925278 -0.066685967 -0.042084188 -0.15988358 0.0019098621 -9.2925278 0 923800 -9.292528 -9.292528 0.026271268 0.018241235 0.022650302 0.037922265 -9.292528 0 923900 -9.2925281 -9.2925281 0.0021075218 0.0059483562 -0.0088469064 0.0092211157 -9.2925281 0 924000 -9.2925281 -9.2925281 -0.0024835939 -0.0068294187 0.0032317849 -0.0038531481 -9.2925281 0 924100 -9.2925281 -9.2925281 -4.4032702e-05 -9.0441422e-05 3.250879e-05 -7.4165476e-05 -9.2925281 0 924170 -9.2925281 -9.2925281 -5.8720158e-07 5.1697727e-05 2.5418337e-05 -7.8877668e-05 -9.2925281 0 Loop time of 1.48646 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.29181520032 -9.29252814091 -9.29252814091 Force two-norm initial, final = 0.0918919 3.5487e-07 Force max component initial, final = 0.0884371 2.08852e-07 Final line search alpha, max atom move = 0.5 1.04426e-07 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 93.91 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.88 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 1.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.05 Other | | 0.05755 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 924170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924170 -9.2974585 -9.2974585 -9.2662293 -6.8687329 4.722134 -25.652089 -9.2974585 0 924200 -9.2978408 -9.2978408 -2.7095756 -5.497484 -0.77185542 -1.8593872 -9.2978408 0 924300 -9.2978694 -9.2978694 -0.719709 -0.39120559 -0.49843117 -1.2694902 -9.2978694 0 924400 -9.2978713 -9.2978713 -0.18455029 -0.36375561 -0.24247185 0.052576577 -9.2978713 0 924500 -9.2978726 -9.2978726 -0.3161724 -0.33201143 -0.2773897 -0.33911606 -9.2978726 0 924600 -9.2978739 -9.2978739 0.010647648 -0.002607073 0.014182053 0.020367962 -9.2978739 0 924700 -9.2978739 -9.2978739 0.0027863865 0.0051845844 0.0030726566 0.00010191842 -9.2978739 0 924800 -9.2978739 -9.2978739 0.00014367988 2.3726779e-06 0.00020066813 0.00022799884 -9.2978739 0 924820 -9.2978739 -9.2978739 8.2678033e-05 0.00016831033 9.7232233e-05 -1.7508469e-05 -9.2978739 0 Loop time of 1.53231 on 1 procs for 650 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2974584978 -9.29787387954 -9.29787387954 Force two-norm initial, final = 0.0729947 6.70125e-07 Force max component initial, final = 0.0678771 4.45215e-07 Final line search alpha, max atom move = 1 4.45215e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 94.82 Neigh | 0.0066111 | 0.0066111 | 0.0066111 | 0.0 | 0.43 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 1.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.04 Other | | 0.05465 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 924820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924820 -9.3006859 -9.3006859 -5.2806943 -8.2822453 6.6918367 -14.251674 -9.3006859 0 924900 -9.3008058 -9.3008058 -0.1384516 1.0266754 -0.68220387 -0.75982628 -9.3008058 0 925000 -9.3008136 -9.3008136 -0.00064106469 -0.0012653733 -0.0010625155 0.00040469473 -9.3008136 0 925100 -9.3008137 -9.3008137 0.025027449 0.053485893 -0.0045239739 0.02612043 -9.3008137 0 925200 -9.3008137 -9.3008137 -0.00039730647 -0.00038913751 -0.00038594234 -0.00041683955 -9.3008137 0 925300 -9.3008137 -9.3008137 -5.047175e-05 -7.3359302e-05 -0.00010528607 2.7230116e-05 -9.3008137 0 925400 -9.3008137 -9.3008137 -1.0028866e-07 -7.8880916e-05 -3.0806488e-05 0.00010938654 -9.3008137 0 925500 -9.3008137 -9.3008137 1.4241035e-05 -5.5850222e-06 -4.7369177e-07 4.878182e-05 -9.3008137 0 925535 -9.3008137 -9.3008137 3.400056e-06 1.0931552e-05 -5.9219673e-06 5.1905827e-06 -9.3008137 0 Loop time of 2.68564 on 1 procs for 715 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 = -9.30068589325 -9.30081368695 -9.30081368695 Force two-norm initial, final = 0.0478371 1.34724e-07 Force max component initial, final = 0.0376972 3.11825e-08 Final line search alpha, max atom move = 1 3.11825e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5369 | 2.5369 | 2.5369 | 0.0 | 94.46 Neigh | 0.0030391 | 0.0030391 | 0.0030391 | 0.0 | 0.11 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 1.33 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.03 Other | | 0.1091 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925535 -9.3011466 -9.3011466 -0.67617632 -8.8910162 8.4084322 -1.545945 -9.3011466 0 925600 -9.3011532 -9.3011532 0.00771067 0.010591832 0.024246837 -0.011706658 -9.3011532 0 925700 -9.3011532 -9.3011532 -0.0021433879 -0.0026238667 -0.0014910542 -0.0023152428 -9.3011532 0 925800 -9.3011532 -9.3011532 0.00041658008 -0.00079990807 0.00066846134 0.001381187 -9.3011532 0 925900 -9.3011532 -9.3011532 3.3331884e-06 1.2594476e-06 7.0080809e-06 1.7320366e-06 -9.3011532 0 925910 -9.3011532 -9.3011532 1.4980176e-06 -4.8258145e-07 4.9659231e-06 1.0711062e-08 -9.3011532 0 Loop time of 1.05071 on 1 procs for 375 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 = -9.30114655275 -9.30115318602 -9.30115318602 Force two-norm initial, final = 0.0326334 1.95669e-07 Force max component initial, final = 0.0235132 3.4984e-08 Final line search alpha, max atom move = 0.5 1.7492e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.04 Other | | 0.03619 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925910 -9.2993142 -9.2993142 3.6739351 -7.7993118 9.3546889 9.4664281 -9.2993142 0 926000 -9.2993679 -9.2993679 -0.29103184 -0.66098415 0.049117835 -0.26122922 -9.2993679 0 926100 -9.2993695 -9.2993695 0.030319309 -0.24172712 0.25870349 0.073981551 -9.2993695 0 926200 -9.2993697 -9.2993697 -0.080565191 -0.11231801 -0.095013146 -0.034364419 -9.2993697 0 926300 -9.2993698 -9.2993698 -0.00027198231 0.018530121 -0.00046266276 -0.018883405 -9.2993698 0 926400 -9.2993698 -9.2993698 -0.00083550653 9.4053852e-05 0.00028183845 -0.0028824119 -9.2993698 0 926500 -9.2993698 -9.2993698 -6.4162282e-07 -7.0347444e-06 1.6284653e-05 -1.1174777e-05 -9.2993698 0 926592 -9.2993698 -9.2993698 2.147696e-06 1.7755151e-06 9.3357803e-07 3.7339948e-06 -9.2993698 0 Loop time of 1.76976 on 1 procs for 682 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29931421186 -9.29936978028 -9.29936978028 Force two-norm initial, final = 0.0411987 1.23205e-08 Force max component initial, final = 0.0250343 9.87439e-09 Final line search alpha, max atom move = 1 9.87439e-09 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6772 | 1.6772 | 1.6772 | 0.0 | 94.77 Neigh | 0.0042956 | 0.0042956 | 0.0042956 | 0.0 | 0.24 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 1.15 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.04 Other | | 0.06705 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 926592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926592 -9.2961681 -9.2961681 5.9603092 -7.8028004 9.3329441 16.350784 -9.2961681 0 926600 -9.2962739 -9.2962739 -0.3835155 0.29404753 -1.4508042 0.0062101582 -9.2962739 0 926700 -9.296318 -9.296318 0.036527645 0.065106152 0.013743778 0.030733005 -9.296318 0 926800 -9.2963183 -9.2963183 -0.002681824 -0.011342292 0.018902832 -0.015606012 -9.2963183 0 926900 -9.2963183 -9.2963183 -0.0017695231 -0.0011285407 -0.0064065755 0.0022265468 -9.2963183 0 927000 -9.2963183 -9.2963183 0.00063045299 0.00085693957 0.00052079473 0.00051362468 -9.2963183 0 927100 -9.2963183 -9.2963183 2.019797e-05 -7.7935347e-05 -0.00020127965 0.00033980891 -9.2963183 0 927177 -9.2963183 -9.2963183 1.3180457e-05 1.5000977e-05 9.0931549e-06 1.5447239e-05 -9.2963183 0 Loop time of 1.59073 on 1 procs for 585 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29616806025 -9.29631833839 -9.29631833839 Force two-norm initial, final = 0.0548047 6.44574e-08 Force max component initial, final = 0.0432456 4.08534e-08 Final line search alpha, max atom move = 1 4.08534e-08 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5081 | 1.5081 | 1.5081 | 0.0 | 94.80 Neigh | 0.007432 | 0.007432 | 0.007432 | 0.0 | 0.47 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 1.12 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.0566 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 927177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927177 -9.29257 -9.29257 6.7254458 -6.7901803 7.8637807 19.102737 -9.29257 0 927200 -9.2927412 -9.2927412 0.1289797 1.1380458 -0.24358611 -0.50752055 -9.2927412 0 927300 -9.2927672 -9.2927672 -0.051855971 0.034867713 -0.11607186 -0.074363771 -9.2927672 0 927400 -9.2927673 -9.2927673 -0.048462991 -0.064441318 -0.09242126 0.011473605 -9.2927673 0 927500 -9.2927673 -9.2927673 -0.0010304352 -0.0024131998 0.0044131076 -0.0050912134 -9.2927673 0 927571 -9.2927673 -9.2927673 1.7449201e-05 6.5321283e-06 -4.161254e-06 4.997673e-05 -9.2927673 0 Loop time of 1.10479 on 1 procs for 394 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29256996728 -9.29276733476 -9.29276733476 Force two-norm initial, final = 0.058662 2.49584e-07 Force max component initial, final = 0.0505344 1.32199e-07 Final line search alpha, max atom move = 0.5 6.60996e-08 Iterations, force evaluations = 394 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 92.06 Neigh | 0.0050206 | 0.0050206 | 0.0050206 | 0.0 | 0.45 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 1.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.04 Other | | 0.07041 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 927571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927571 -9.2891099 -9.2891099 7.2316185 -5.3459046 7.2493551 19.791405 -9.2891099 0 927600 -9.2892987 -9.2892987 -0.015659798 0.49505897 -0.051173776 -0.49086459 -9.2892987 0 927700 -9.2893175 -9.2893175 -0.11223488 -0.23632362 0.03683319 -0.1372142 -9.2893175 0 927800 -9.2893189 -9.2893189 -0.12226376 -0.2755362 -0.28798155 0.19672647 -9.2893189 0 927900 -9.2893191 -9.2893191 0.028668461 0.053010334 -0.010549029 0.043544078 -9.2893191 0 928000 -9.2893191 -9.2893191 -0.0028487942 -0.0037332381 -0.0028320723 -0.0019810721 -9.2893191 0 928100 -9.2893191 -9.2893191 -7.4610404e-05 -0.00077223853 0.00026420737 0.00028419994 -9.2893191 0 928192 -9.2893191 -9.2893191 0.00023272746 0.00025769186 0.00019301185 0.00024747867 -9.2893191 0 Loop time of 2.10956 on 1 procs for 621 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 = -9.28910987872 -9.28931912323 -9.28931912323 Force two-norm initial, final = 0.058627 1.09441e-06 Force max component initial, final = 0.0523684 6.82132e-07 Final line search alpha, max atom move = 1 6.82132e-07 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9966 | 1.9966 | 1.9966 | 0.0 | 94.64 Neigh | 0.0062823 | 0.0062823 | 0.0062823 | 0.0 | 0.30 Comm | 0.033536 | 0.033536 | 0.033536 | 0.0 | 1.59 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.07242 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 928192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928192 -9.2861714 -9.2861714 5.9886776 -4.0791535 5.7445003 16.300686 -9.2861714 0 928200 -9.2862673 -9.2862673 -0.63714853 -0.27781517 -1.1088452 -0.52478519 -9.2862673 0 928300 -9.2863124 -9.2863124 0.012654561 0.035308926 -0.0064436479 0.0090984052 -9.2863124 0 928400 -9.2863125 -9.2863125 -0.032545021 -0.026113435 -0.041329681 -0.030191947 -9.2863125 0 928479 -9.2863125 -9.2863125 0.00071384259 0.0013160913 -2.6818926e-05 0.00085225539 -9.2863125 0 Loop time of 0.612207 on 1 procs for 287 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28617138773 -9.28631246648 -9.28631246648 Force two-norm initial, final = 0.0479818 4.2719e-06 Force max component initial, final = 0.0431438 3.48441e-06 Final line search alpha, max atom move = 1 3.48441e-06 Iterations, force evaluations = 287 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57829 | 0.57829 | 0.57829 | 0.0 | 94.46 Neigh | 0.002394 | 0.002394 | 0.002394 | 0.0 | 0.39 Comm | 0.0075557 | 0.0075557 | 0.0075557 | 0.0 | 1.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.05 Other | | 0.02364 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 928479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928479 -9.283879 -9.283879 4.3361839 -3.4398269 3.9030056 12.545373 -9.283879 0 928500 -9.2839529 -9.2839529 -0.1454471 -0.29353925 -0.16512033 0.02231829 -9.2839529 0 928600 -9.2839627 -9.2839627 -0.0038123252 -0.012141702 -0.003281987 0.0039867138 -9.2839627 0 928700 -9.2839627 -9.2839627 -0.0091602334 -0.036273275 0.013010681 -0.0042181056 -9.2839627 0 928800 -9.2839627 -9.2839627 -0.0003116682 -0.00025365271 -0.00046080984 -0.00022054205 -9.2839627 0 928837 -9.2839627 -9.2839627 -3.7889319e-07 -5.5593598e-06 7.793766e-06 -3.3710859e-06 -9.2839627 0 Loop time of 0.860436 on 1 procs for 358 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28387901863 -9.28396270896 -9.28396270896 Force two-norm initial, final = 0.0367016 2.08522e-07 Force max component initial, final = 0.0332117 3.6179e-08 Final line search alpha, max atom move = 0.5 1.80895e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81561 | 0.81561 | 0.81561 | 0.0 | 94.79 Neigh | 0.0048296 | 0.0048296 | 0.0048296 | 0.0 | 0.56 Comm | 0.0095632 | 0.0095632 | 0.0095632 | 0.0 | 1.11 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Other | | 0.03002 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 928837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928837 -9.2823313 -9.2823313 3.0975669 -1.8357552 2.7179588 8.410497 -9.2823313 0 928900 -9.282368 -9.282368 -0.28375623 -0.52375625 -0.46147649 0.13396404 -9.282368 0 929000 -9.2823689 -9.2823689 -0.057221612 -0.068584239 0.030395246 -0.13347584 -9.2823689 0 929100 -9.282369 -9.282369 -0.0031547798 0.010487177 -0.014807229 -0.0051442875 -9.282369 0 929200 -9.282369 -9.282369 -0.013052735 -0.0017186679 -0.012070822 -0.025368714 -9.282369 0 929300 -9.282369 -9.282369 -0.00048391501 -0.00079581927 5.2305e-05 -0.00070823077 -9.282369 0 929400 -9.282369 -9.282369 0.00022591917 6.6255686e-05 0.00043269516 0.00017880666 -9.282369 0 929500 -9.282369 -9.282369 6.5945771e-07 -5.1988711e-06 4.4063529e-06 2.7708913e-06 -9.282369 0 929543 -9.282369 -9.282369 1.0186981e-09 -6.8760317e-09 1.6001278e-08 -6.0691521e-09 -9.282369 0 Loop time of 1.83384 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 = -9.28233128062 -9.28236903475 -9.28236903475 Force two-norm initial, final = 0.0243998 4.01804e-09 Force max component initial, final = 0.0222689 9.48543e-10 Final line search alpha, max atom move = 0.5 4.74272e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 95.65 Neigh | 0.0041878 | 0.0041878 | 0.0041878 | 0.0 | 0.23 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.99 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.03 Other | | 0.0567 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929543 -9.2815681 -9.2815681 1.7743051 -0.35017325 1.6477958 4.0252927 -9.2815681 0 929600 -9.2815765 -9.2815765 0.084616965 0.12549012 0.4076731 -0.27931233 -9.2815765 0 929700 -9.2815768 -9.2815768 0.0082120595 0.0041641118 0.016762062 0.0037100042 -9.2815768 0 929800 -9.2815768 -9.2815768 -6.0656824e-05 0.00074969548 0.0062598198 -0.0071914857 -9.2815768 0 929900 -9.2815768 -9.2815768 -0.00060482691 -0.0020662399 -0.001778397 0.0020301561 -9.2815768 0 929951 -9.2815768 -9.2815768 1.1143477e-05 -2.2189763e-05 -1.4397353e-05 7.0017545e-05 -9.2815768 0 Loop time of 0.852516 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28156814398 -9.28157678743 -9.28157678743 Force two-norm initial, final = 0.0117847 2.97702e-07 Force max component initial, final = 0.0106593 1.85412e-07 Final line search alpha, max atom move = 1 1.85412e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80698 | 0.80698 | 0.80698 | 0.0 | 94.66 Neigh | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.21 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 1.23 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.04 Other | | 0.03285 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929951 -9.2816221 -9.2816221 -1.1320253 -0.65374436 -1.1515487 -1.5907827 -9.2816221 0 930000 -9.2816229 -9.2816229 0.012495487 0.01742135 0.016562555 0.0035025549 -9.2816229 0 930100 -9.281623 -9.281623 0.004753364 -0.0030605769 0.0096886715 0.0076319974 -9.281623 0 930200 -9.281623 -9.281623 7.2692792e-06 3.2295981e-06 3.1223123e-06 1.5455927e-05 -9.281623 0 930300 -9.281623 -9.281623 5.0525637e-06 1.4417728e-05 -8.8326057e-06 9.572569e-06 -9.281623 0 930306 -9.281623 -9.281623 -4.8328421e-10 -1.8289349e-09 -5.0718819e-09 5.4509642e-09 -9.281623 0 Loop time of 1.04908 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 = -9.28162207496 -9.28162296765 -9.28162296765 Force two-norm initial, final = 0.00551517 3.12328e-09 Force max component initial, final = 0.00421279 8.02336e-10 Final line search alpha, max atom move = 0.5 4.01168e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091395 | 0.0091395 | 0.0091395 | 0.0 | 0.87 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.03 Other | | 0.03196 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930306 -9.2825475 -9.2825475 -1.2250291 1.8042616 -1.2324288 -4.2469202 -9.2825475 0 930400 -9.2825595 -9.2825595 0.024410992 0.15236363 -0.178192 0.09906134 -9.2825595 0 930500 -9.2825597 -9.2825597 0.016964392 -0.017501167 0.017555977 0.050838364 -9.2825597 0 930600 -9.2825598 -9.2825598 0.0024402099 0.026936326 -0.033516168 0.013900472 -9.2825598 0 930700 -9.2825599 -9.2825599 0.018106169 0.0089213394 0.036025279 0.0093718877 -9.2825599 0 930800 -9.2825599 -9.2825599 3.8468244e-05 4.1944638e-05 7.9799722e-05 -6.3396274e-06 -9.2825599 0 930900 -9.2825599 -9.2825599 2.4501121e-06 4.7522448e-06 -1.3886877e-06 3.9867792e-06 -9.2825599 0 930925 -9.2825599 -9.2825599 -9.7518491e-07 -1.436238e-06 -5.253539e-07 -9.6396282e-07 -9.2825599 0 Loop time of 1.42405 on 1 procs for 619 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28254748277 -9.28255986281 -9.28255986281 Force two-norm initial, final = 0.0129696 4.84579e-09 Force max component initial, final = 0.0112464 3.80305e-09 Final line search alpha, max atom move = 1 3.80305e-09 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 94.26 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 1.24 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 1.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.04 Other | | 0.04812 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930925 -9.284242 -9.284242 -3.3419245 2.0992435 -2.9149867 -9.2100303 -9.284242 0 931000 -9.2842883 -9.2842883 -0.1421986 0.07979032 -0.67457061 0.16818449 -9.2842883 0 931100 -9.2842904 -9.2842904 -0.078619266 -0.27288893 -0.27199174 0.30902288 -9.2842904 0 931200 -9.2842907 -9.2842907 0.063939507 0.032601154 0.12641402 0.032803345 -9.2842907 0 931300 -9.2842908 -9.2842908 -0.0017788157 0.015245339 0.055274091 -0.075855877 -9.2842908 0 931400 -9.2842908 -9.2842908 0.0017934629 0.0044274483 0.0020229817 -0.0010700414 -9.2842908 0 931500 -9.2842908 -9.2842908 0.00031941502 -7.5455431e-05 0.00033160349 0.00070209701 -9.2842908 0 931502 -9.2842908 -9.2842908 -4.0681163e-05 5.662162e-05 -3.1032492e-05 -0.00014763262 -9.2842908 0 Loop time of 1.27762 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 = -9.28424196867 -9.28429082079 -9.28429082079 Force two-norm initial, final = 0.02673 5.66931e-07 Force max component initial, final = 0.0243882 3.90939e-07 Final line search alpha, max atom move = 1 3.90939e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 94.56 Neigh | 0.0037467 | 0.0037467 | 0.0037467 | 0.0 | 0.29 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 1.21 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.04954 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 931502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931502 -9.2866599 -9.2866599 -4.3568357 3.5798516 -3.9302461 -12.720112 -9.2866599 0 931600 -9.2867548 -9.2867548 -0.11089304 -0.17447385 -0.10141749 -0.056787771 -9.2867548 0 931700 -9.2867551 -9.2867551 -0.0020348999 0.037972681 0.044834407 -0.088911787 -9.2867551 0 931800 -9.2867551 -9.2867551 0.012119607 0.0034472488 0.0098775356 0.023034035 -9.2867551 0 931900 -9.2867551 -9.2867551 -0.0039555986 -0.0028960696 0.01166556 -0.020636286 -9.2867551 0 932000 -9.2867552 -9.2867552 0.0042476531 0.0044076405 0.0031916233 0.0051436956 -9.2867552 0 932100 -9.2867552 -9.2867552 -8.8180681e-05 -0.00042775509 -0.0001382135 0.00030142654 -9.2867552 0 932200 -9.2867552 -9.2867552 -0.00038453131 -0.00015630505 -0.00039388142 -0.00060340746 -9.2867552 0 932219 -9.2867552 -9.2867552 -3.7072234e-07 -2.8359546e-05 -1.2265773e-05 3.9513152e-05 -9.2867552 0 Loop time of 1.44472 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 = -9.28665992576 -9.2867551521 -9.2867551521 Force two-norm initial, final = 0.0372635 5.87759e-07 Force max component initial, final = 0.0336784 1.06795e-07 Final line search alpha, max atom move = 0.5 5.33976e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 94.42 Neigh | 0.0050528 | 0.0050528 | 0.0050528 | 0.0 | 0.35 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 1.35 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.04 Other | | 0.05534 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932219 -9.2896973 -9.2896973 -5.0978124 4.823576 -5.2731853 -14.843828 -9.2896973 0 932300 -9.2898361 -9.2898361 0.15414544 -0.28146703 0.69769254 0.04621083 -9.2898361 0 932400 -9.289837 -9.289837 -0.013214226 0.029370692 -0.05494212 -0.01407125 -9.289837 0 932500 -9.289837 -9.289837 -0.005154375 -0.012047775 0.007836875 -0.011252225 -9.289837 0 932600 -9.289837 -9.289837 -0.0011441283 -0.0049712985 0.0019729322 -0.00043401867 -9.289837 0 932700 -9.289837 -9.289837 -0.0017467368 -0.0014707619 -0.0027719107 -0.00099753769 -9.289837 0 932800 -9.289837 -9.289837 -0.00043271755 -0.00054033972 -8.5574959e-06 -0.00074925544 -9.289837 0 932900 -9.289837 -9.289837 9.3448364e-05 -0.0002110631 0.00048887045 2.5377391e-06 -9.289837 0 932925 -9.289837 -9.289837 -3.2054278e-06 -3.3924054e-06 -1.6016174e-06 -4.6222605e-06 -9.289837 0 Loop time of 1.48161 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 = -9.28969726033 -9.28983702153 -9.28983702153 Force two-norm initial, final = 0.0445624 2.76731e-07 Force max component initial, final = 0.0392944 5.91225e-08 Final line search alpha, max atom move = 0.5 2.95612e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 94.51 Neigh | 0.0044482 | 0.0044482 | 0.0044482 | 0.0 | 0.30 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 1.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.05781 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 932925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932925 -9.2931095 -9.2931095 -6.602988 4.2410092 -6.0718593 -17.978114 -9.2931095 0 933000 -9.2933055 -9.2933055 -0.28488628 -0.3410899 -0.532543 0.018974056 -9.2933055 0 933100 -9.2933085 -9.2933085 0.00068350579 0.023649182 0.0011528372 -0.022751501 -9.2933085 0 933200 -9.2933086 -9.2933086 -0.0019420407 -0.0028198022 0.00070046063 -0.0037067803 -9.2933086 0 933230 -9.2933086 -9.2933086 -4.2315413e-05 -1.9037377e-05 -0.00010708356 -8.2530314e-07 -9.2933086 0 Loop time of 0.636613 on 1 procs for 305 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29310951752 -9.29330855267 -9.29330855267 Force two-norm initial, final = 0.0524857 4.75361e-07 Force max component initial, final = 0.0475817 2.83354e-07 Final line search alpha, max atom move = 1 2.83354e-07 Iterations, force evaluations = 305 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59808 | 0.59808 | 0.59808 | 0.0 | 93.95 Neigh | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 0.83 Comm | 0.0080984 | 0.0080984 | 0.0080984 | 0.0 | 1.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.05 Other | | 0.02478 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933230 -9.2965849 -9.2965849 -5.8642738 6.432206 -7.2087664 -16.816261 -9.2965849 0 933300 -9.2967586 -9.2967586 0.0028041518 0.014874453 0.067111916 -0.073573913 -9.2967586 0 933400 -9.2967599 -9.2967599 0.073300706 0.082737126 0.056038148 0.081126844 -9.2967599 0 933500 -9.29676 -9.29676 0.01488919 0.027862518 0.0083101604 0.0084948906 -9.29676 0 933600 -9.29676 -9.29676 -0.00069389454 0.00069077562 -0.0011044544 -0.0016680049 -9.29676 0 933700 -9.29676 -9.29676 9.7431507e-05 -0.00016975508 -0.00075966386 0.0012217135 -9.29676 0 933800 -9.29676 -9.29676 2.636502e-06 -2.0668004e-05 1.4640793e-05 1.3936717e-05 -9.29676 0 933900 -9.29676 -9.29676 4.7771455e-06 9.258075e-06 -8.4011671e-06 1.3474529e-05 -9.29676 0 934000 -9.29676 -9.29676 -1.0134243e-06 -1.1736226e-07 1.9001656e-07 -3.1129272e-06 -9.29676 0 934100 -9.29676 -9.29676 -3.4677253e-08 -1.9470773e-08 -3.1331758e-08 -5.3229229e-08 -9.29676 0 934200 -9.29676 -9.29676 -5.1590381e-10 1.0596781e-09 1.4070348e-09 -4.0144243e-09 -9.29676 0 934279 -9.29676 -9.29676 -1.1440772e-10 -8.0230277e-10 -4.6903027e-10 9.281099e-10 -9.29676 0 Loop time of 2.15426 on 1 procs for 1049 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 = -9.29658492225 -9.29675998397 -9.29675998397 Force two-norm initial, final = 0.0522906 3.48495e-12 Force max component initial, final = 0.0444938 2.45584e-12 Final line search alpha, max atom move = 1 2.45584e-12 Iterations, force evaluations = 1049 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0372 | 2.0372 | 2.0372 | 0.0 | 94.57 Neigh | 0.0045877 | 0.0045877 | 0.0045877 | 0.0 | 0.21 Comm | 0.026998 | 0.026998 | 0.026998 | 0.0 | 1.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.05 Other | | 0.08432 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 934279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934279 -9.2993683 -9.2993683 -5.1770267 6.5747908 -8.5764981 -13.529373 -9.2993683 0 934300 -9.2994707 -9.2994707 -0.078679246 0.53769187 -0.16011958 -0.61361003 -9.2994707 0 934400 -9.2994834 -9.2994834 0.21360367 -0.11341678 0.32697563 0.42725217 -9.2994834 0 934500 -9.2994839 -9.2994839 0.015275456 -0.01335845 0.052192662 0.0069921554 -9.2994839 0 934600 -9.299484 -9.299484 0.002559299 0.0043028561 0.025194322 -0.021819281 -9.299484 0 934700 -9.299484 -9.299484 0.00073167255 -0.010520451 0.0050436387 0.0076718298 -9.299484 0 934779 -9.299484 -9.299484 -3.907763e-05 0.00088832629 -0.00086736824 -0.00013819094 -9.299484 0 Loop time of 1.09202 on 1 procs for 500 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29936829432 -9.29948399266 -9.29948399266 Force two-norm initial, final = 0.0465255 3.6157e-06 Force max component initial, final = 0.035789 2.34892e-06 Final line search alpha, max atom move = 1 2.34892e-06 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 94.90 Neigh | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 0.28 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 1.15 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.04 Other | | 0.03945 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934779 -9.3006385 -9.3006385 -2.0900359 8.4017028 -8.7308853 -5.9409252 -9.3006385 0 934800 -9.3006626 -9.3006626 0.45355878 0.45826037 0.640271 0.26214497 -9.3006626 0 934900 -9.3006645 -9.3006645 -0.039868296 0.193126 0.032236878 -0.34496777 -9.3006645 0 935000 -9.300665 -9.300665 -0.030445106 0.014184817 -0.023097539 -0.082422596 -9.300665 0 935100 -9.300665 -9.300665 -0.082525629 -0.098467958 -0.067876853 -0.081232078 -9.300665 0 935200 -9.3006651 -9.3006651 0.0015440883 0.0031624909 0.00089803443 0.00057173963 -9.3006651 0 935300 -9.3006651 -9.3006651 3.9948615e-05 -0.0001309594 0.00018386099 6.6944261e-05 -9.3006651 0 935400 -9.3006651 -9.3006651 -2.53598e-06 4.1658058e-06 -1.130394e-05 -4.6980542e-07 -9.3006651 0 935409 -9.3006651 -9.3006651 -2.4959509e-06 7.2065145e-06 -1.4334578e-05 -3.5978922e-07 -9.3006651 0 Loop time of 1.87617 on 1 procs for 630 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30063845021 -9.30066509267 -9.30066509267 Force two-norm initial, final = 0.035873 4.45784e-08 Force max component initial, final = 0.0230913 3.79172e-08 Final line search alpha, max atom move = 1 3.79172e-08 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7744 | 1.7744 | 1.7744 | 0.0 | 94.58 Neigh | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.10 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.08232 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935409 -9.2994967 -9.2994967 2.2230129 9.0111014 -8.1075737 5.7655111 -9.2994967 0 935500 -9.2995205 -9.2995205 0.025159726 0.14223031 -0.076092977 0.009341839 -9.2995205 0 935600 -9.2995205 -9.2995205 0.0001734478 -0.0067687655 0.0019033015 0.0053858073 -9.2995205 0 935700 -9.2995205 -9.2995205 -0.0077883501 -0.005104059 -0.010102218 -0.0081587734 -9.2995205 0 935800 -9.2995205 -9.2995205 0.00030938916 0.00061983489 0.00030929422 -9.6163538e-07 -9.2995205 0 935900 -9.2995205 -9.2995205 4.1389003e-06 2.4244013e-06 4.4478413e-06 5.5444582e-06 -9.2995205 0 935940 -9.2995205 -9.2995205 1.9375482e-05 3.1210076e-05 2.401997e-05 2.8963992e-06 -9.2995205 0 Loop time of 1.18604 on 1 procs for 531 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 = -9.29949668992 -9.29952049921 -9.29952049921 Force two-norm initial, final = 0.0356701 1.04891e-07 Force max component initial, final = 0.0238306 8.25269e-08 Final line search alpha, max atom move = 1 8.25269e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 94.69 Neigh | 0.00266 | 0.00266 | 0.00266 | 0.0 | 0.22 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.20 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.04551 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 935940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935940 -9.2955507 -9.2955507 7.3924239 8.8006374 -6.7211538 20.097788 -9.2955507 0 936000 -9.2957681 -9.2957681 0.090321531 0.045327291 0.077062865 0.14857444 -9.2957681 0 936100 -9.2957732 -9.2957732 0.088636296 0.060192625 0.09841731 0.10729895 -9.2957732 0 936200 -9.2957733 -9.2957733 0.00026601277 0.0030520054 0.00068510746 -0.0029390745 -9.2957733 0 936238 -9.2957733 -9.2957733 -0.00072612569 -0.00042560063 -0.00040426392 -0.0013485125 -9.2957733 0 Loop time of 0.808879 on 1 procs for 298 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29555067713 -9.29577326694 -9.29577326694 Force two-norm initial, final = 0.0619009 3.93747e-06 Force max component initial, final = 0.0531543 3.56627e-06 Final line search alpha, max atom move = 1 3.56627e-06 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77005 | 0.77005 | 0.77005 | 0.0 | 95.20 Neigh | 0.0058997 | 0.0058997 | 0.0058997 | 0.0 | 0.73 Comm | 0.0082309 | 0.0082309 | 0.0082309 | 0.0 | 1.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.04 Other | | 0.02437 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 936238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936238 -9.2892746 -9.2892746 13.362291 8.9026027 -4.1700805 35.35435 -9.2892746 0 936300 -9.2898632 -9.2898632 -0.8328077 -1.1133789 0.86563646 -2.2506807 -9.2898632 0 936400 -9.289884 -9.289884 -0.1186049 -0.76259769 -0.16250609 0.56928909 -9.289884 0 936500 -9.2898868 -9.2898868 -0.0051888893 -0.15178062 0.067273488 0.068940467 -9.2898868 0 936600 -9.2898871 -9.2898871 -0.00029748854 0.013668845 -0.017643425 0.0030821151 -9.2898871 0 936700 -9.2898872 -9.2898872 -0.0059626752 0.0089669877 -0.027180355 0.00032534201 -9.2898872 0 936774 -9.2898872 -9.2898872 0.00012427806 -0.00011249309 0.00018312928 0.00030219798 -9.2898872 0 Loop time of 1.26273 on 1 procs for 536 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28927464377 -9.28988721611 -9.28988721611 Force two-norm initial, final = 0.0992262 1.37313e-06 Force max component initial, final = 0.0935279 7.9938e-07 Final line search alpha, max atom move = 1 7.9938e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 93.21 Neigh | 0.026645 | 0.026645 | 0.026645 | 0.0 | 2.11 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 1.16 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.04 Other | | 0.04389 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936774 -9.2818312 -9.2818312 14.852501 5.0241215 -2.885048 42.418429 -9.2818312 0 936800 -9.2826322 -9.2826322 -6.8561261 -0.98169089 -9.0606186 -10.526069 -9.2826322 0 936900 -9.2827254 -9.2827254 0.055974878 -0.050514744 0.015889748 0.20254963 -9.2827254 0 937000 -9.2827257 -9.2827257 0.018111828 -0.026812785 0.023369086 0.057779185 -9.2827257 0 937100 -9.2827257 -9.2827257 0.0017317636 -0.0004354783 0.0069436078 -0.0013128387 -9.2827257 0 937200 -9.2827257 -9.2827257 0.00034645648 0.00024113298 0.00023779609 0.00056044036 -9.2827257 0 937213 -9.2827257 -9.2827257 -3.6369458e-05 -4.596048e-05 -4.6645077e-05 -1.6502817e-05 -9.2827257 0 Loop time of 1.06878 on 1 procs for 439 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2818312148 -9.2827257052 -9.2827257052 Force two-norm initial, final = 0.116168 2.33484e-07 Force max component initial, final = 0.112266 1.23521e-07 Final line search alpha, max atom move = 1 1.23521e-07 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 94.53 Neigh | 0.010503 | 0.010503 | 0.010503 | 0.0 | 0.98 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 1.12 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.04 Other | | 0.03556 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 937213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937213 -9.2741011 -9.2741011 15.488871 1.8959063 -2.2614374 46.832146 -9.2741011 0 937300 -9.2751317 -9.2751317 -0.21156766 1.2280703 -1.7102872 -0.15248611 -9.2751317 0 937400 -9.2751441 -9.2751441 -0.028154445 -0.13301182 -0.10722012 0.15576861 -9.2751441 0 937500 -9.2751442 -9.2751442 -0.0072474355 -0.0090006659 -0.0078701916 -0.0048714489 -9.2751442 0 937600 -9.2751442 -9.2751442 0.00032575534 0.0027285378 -0.0019906838 0.00023941196 -9.2751442 0 937700 -9.2751442 -9.2751442 4.4478394e-06 4.1125736e-05 -5.3293419e-05 2.5511201e-05 -9.2751442 0 937724 -9.2751442 -9.2751442 -8.7726673e-05 -6.0273536e-05 -0.00013089521 -7.201127e-05 -9.2751442 0 Loop time of 1.1127 on 1 procs for 511 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27410111091 -9.27514415994 -9.27514415994 Force two-norm initial, final = 0.127334 4.34149e-07 Force max component initial, final = 0.124014 3.46802e-07 Final line search alpha, max atom move = 1 3.46802e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 93.96 Neigh | 0.0093701 | 0.0093701 | 0.0093701 | 0.0 | 0.84 Comm | 0.014209 | 0.014209 | 0.014209 | 0.0 | 1.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.04303 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 937724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937724 -9.2666958 -9.2666958 16.596616 2.1992961 -0.90018179 48.490733 -9.2666958 0 937800 -9.2677579 -9.2677579 0.10740894 0.032797321 0.028863773 0.26056573 -9.2677579 0 937900 -9.2677677 -9.2677677 0.025945266 0.096232315 0.042798009 -0.061194526 -9.2677677 0 938000 -9.2677679 -9.2677679 -0.11144657 -0.0013665958 -0.14563819 -0.18733493 -9.2677679 0 938100 -9.267768 -9.267768 -0.017036683 -0.095000863 0.025087783 0.018803031 -9.267768 0 938200 -9.267768 -9.267768 -0.0011140601 -0.0013381991 -0.00040089733 -0.0016030838 -9.267768 0 938273 -9.267768 -9.267768 0.00026386124 -3.9656928e-05 0.00055674122 0.00027449944 -9.267768 0 Loop time of 1.18138 on 1 procs for 549 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26669583443 -9.26776796877 -9.26776796877 Force two-norm initial, final = 0.131629 3.06408e-06 Force max component initial, final = 0.128478 1.47596e-06 Final line search alpha, max atom move = 1 1.47596e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 93.84 Neigh | 0.012535 | 0.012535 | 0.012535 | 0.0 | 1.06 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 1.26 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.04466 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 938273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938273 -9.2600999 -9.2600999 15.060473 0.079470413 -0.55807795 45.660025 -9.2600999 0 938300 -9.2609528 -9.2609528 -0.64680197 -0.97591692 -0.66275413 -0.30173486 -9.2609528 0 938400 -9.2610325 -9.2610325 -0.22866951 0.63105989 -0.68830215 -0.62876626 -9.2610325 0 938500 -9.2610379 -9.2610379 -0.26468533 -0.31503517 -0.25150711 -0.22751373 -9.2610379 0 938600 -9.2610381 -9.2610381 -0.012200384 0.0041703206 0.014860432 -0.055631906 -9.2610381 0 938700 -9.2610381 -9.2610381 0.01977101 0.032367509 0.021302209 0.0056433108 -9.2610381 0 938800 -9.2610381 -9.2610381 0.00049873256 0.00059582968 0.00023819489 0.00066217311 -9.2610381 0 938900 -9.2610381 -9.2610381 0.0014396074 0.0014893965 0.00057322599 0.0022561997 -9.2610381 0 939000 -9.2610381 -9.2610381 -0.0012339926 -0.0013035187 -0.0013107193 -0.0010877398 -9.2610381 0 939056 -9.2610381 -9.2610381 1.2110668e-05 2.3143709e-05 -1.4301739e-05 2.7490034e-05 -9.2610381 0 Loop time of 1.85064 on 1 procs for 783 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26009986557 -9.26103810184 -9.26103810184 Force two-norm initial, final = 0.123798 1.55115e-07 Force max component initial, final = 0.121055 7.28793e-08 Final line search alpha, max atom move = 0.5 3.64397e-08 Iterations, force evaluations = 783 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7563 | 1.7563 | 1.7563 | 0.0 | 94.90 Neigh | 0.011255 | 0.011255 | 0.011255 | 0.0 | 0.61 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 1.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.04 Other | | 0.0619 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 939056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939056 -9.254316 -9.254316 13.434328 -1.0651135 -0.09920708 41.467305 -9.254316 0 939100 -9.2550441 -9.2550441 -1.171893 0.4470844 -1.7948768 -2.1678865 -9.2550441 0 939200 -9.2550839 -9.2550839 -0.3094138 -0.50652243 -0.49569855 0.073979591 -9.2550839 0 939300 -9.2550857 -9.2550857 0.029163881 -0.10603085 0.0015912068 0.19193128 -9.2550857 0 939400 -9.2550864 -9.2550864 -0.1424677 -0.36149399 -0.14907304 0.083163922 -9.2550864 0 939500 -9.2550869 -9.2550869 -0.0644172 -0.02260034 -0.12425682 -0.046394444 -9.2550869 0 939600 -9.2550869 -9.2550869 0.0037651151 0.022256199 -0.013618041 0.0026571878 -9.2550869 0 939700 -9.2550869 -9.2550869 0.012531723 0.018967091 -0.00076964137 0.019397719 -9.2550869 0 939800 -9.2550869 -9.2550869 -3.9783427e-05 8.3163564e-05 1.6068534e-05 -0.00021858238 -9.2550869 0 Loop time of 1.88679 on 1 procs for 744 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25431600104 -9.25508694947 -9.25508694947 Force two-norm initial, final = 0.112446 8.49457e-07 Force max component initial, final = 0.110004 5.7984e-07 Final line search alpha, max atom move = 1 5.7984e-07 Iterations, force evaluations = 744 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 92.13 Neigh | 0.044761 | 0.044761 | 0.044761 | 0.0 | 2.37 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 1.97 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.06565 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 939800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939800 -9.256002 -9.256002 -1.8475021 -0.43645615 0.65776214 -5.7638123 -9.256002 0 939900 -9.2560191 -9.2560191 0.080021103 -0.1177347 0.24995805 0.10783995 -9.2560191 0 940000 -9.2560194 -9.2560194 -0.030326839 -0.001151661 -0.058237809 -0.031591049 -9.2560194 0 940100 -9.2560195 -9.2560195 0.0078539188 0.0038792503 0.014699796 0.0049827099 -9.2560195 0 940200 -9.2560195 -9.2560195 -0.01425537 -0.018913129 -0.011181461 -0.012671522 -9.2560195 0 940260 -9.2560195 -9.2560195 2.0212132e-06 -4.8142513e-05 2.6866754e-05 2.7339399e-05 -9.2560195 0 Loop time of 1.05399 on 1 procs for 460 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25600198556 -9.25601946418 -9.25601946418 Force two-norm initial, final = 0.0157631 4.12749e-07 Force max component initial, final = 0.0152986 1.27772e-07 Final line search alpha, max atom move = 1 1.27772e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 94.89 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 1.18 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.04024 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940260 -9.2502686 -9.2502686 11.624188 -1.644689 0.20128878 36.315965 -9.2502686 0 940300 -9.250832 -9.250832 -1.0944022 -0.28517003 -1.9375422 -1.0604944 -9.250832 0 940400 -9.2508629 -9.2508629 -0.10455009 -0.10110859 -0.42021823 0.20767654 -9.2508629 0 940500 -9.2508631 -9.2508631 0.07594407 0.050764242 0.040256141 0.13681183 -9.2508631 0 940600 -9.2508632 -9.2508632 0.025250822 -0.0062102469 0.028951805 0.053010907 -9.2508632 0 940700 -9.2508632 -9.2508632 0.01780989 -0.00046453553 0.015261809 0.038632395 -9.2508632 0 940800 -9.2508632 -9.2508632 -0.0088908602 0.0033504468 -0.016739081 -0.013283946 -9.2508632 0 940900 -9.2508632 -9.2508632 0.0059169112 0.0056175988 0.0038249388 0.0083081962 -9.2508632 0 941000 -9.2508632 -9.2508632 -0.0050199212 -0.0073982396 -0.0037722443 -0.0038892798 -9.2508632 0 941100 -9.2508632 -9.2508632 -0.00072619839 0.00069223726 -0.00088621428 -0.0019846181 -9.2508632 0 941200 -9.2508632 -9.2508632 3.154627e-06 -3.9051375e-07 2.4282346e-05 -1.4427951e-05 -9.2508632 0 941300 -9.2508632 -9.2508632 9.8808962e-07 1.4454386e-06 1.2046894e-06 3.1414086e-07 -9.2508632 0 941310 -9.2508632 -9.2508632 4.8994081e-06 3.8215712e-06 7.1078812e-07 1.0165865e-05 -9.2508632 0 Loop time of 2.51768 on 1 procs for 1050 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25026857136 -9.25086323166 -9.25086323166 Force two-norm initial, final = 0.0985385 2.89988e-08 Force max component initial, final = 0.0963835 2.69801e-08 Final line search alpha, max atom move = 1 2.69801e-08 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 94.86 Neigh | 0.0087924 | 0.0087924 | 0.0087924 | 0.0 | 0.35 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 1.13 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.04 Other | | 0.09076 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 941310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941310 -9.2460801 -9.2460801 9.2005637 -2.4176888 -0.11983854 30.139219 -9.2460801 0 941400 -9.2464967 -9.2464967 -0.033599995 -0.494347 0.37652301 0.017024013 -9.2464967 0 941500 -9.2465013 -9.2465013 0.095190909 -0.1262242 0.17541168 0.23638524 -9.2465013 0 941600 -9.2465031 -9.2465031 -0.10289968 -0.089931515 -0.004277347 -0.21449016 -9.2465031 0 941700 -9.2465044 -9.2465044 -0.044804144 -0.056892547 -0.092732212 0.015212328 -9.2465044 0 941800 -9.2465046 -9.2465046 -0.0063363382 0.0040316414 -0.02445186 0.0014112036 -9.2465046 0 941900 -9.2465046 -9.2465046 0.018580363 0.020883572 0.010450637 0.024406879 -9.2465046 0 942000 -9.2465046 -9.2465046 -0.005688563 -0.0092333732 -0.0033765859 -0.0044557299 -9.2465046 0 942088 -9.2465046 -9.2465046 -1.7987651e-05 -8.9302625e-05 -7.8110416e-05 0.00011345009 -9.2465046 0 Loop time of 2.03534 on 1 procs for 778 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24608011701 -9.24650456738 -9.24650456738 Force two-norm initial, final = 0.0820248 4.75774e-07 Force max component initial, final = 0.0800298 3.01244e-07 Final line search alpha, max atom move = 1 3.01244e-07 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.912 | 1.912 | 1.912 | 0.0 | 93.94 Neigh | 0.0055532 | 0.0055532 | 0.0055532 | 0.0 | 0.27 Comm | 0.046769 | 0.046769 | 0.046769 | 0.0 | 2.30 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.04 Other | | 0.07008 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942088 -9.2426272 -9.2426272 8.0837491 -1.8080544 0.23288382 25.826418 -9.2426272 0 942100 -9.2428718 -9.2428718 0.73398131 1.4240093 -0.16772986 0.94566446 -9.2428718 0 942200 -9.2429324 -9.2429324 -0.2510614 0.052147707 -1.5711265 0.76579464 -9.2429324 0 942300 -9.242933 -9.242933 0.017965622 -0.036861863 0.021964348 0.06879438 -9.242933 0 942400 -9.242933 -9.242933 0.0025808485 0.0032653743 0.0068695686 -0.0023923974 -9.242933 0 942500 -9.242933 -9.242933 -0.0018199461 -0.00060848805 -0.0029630056 -0.0018883446 -9.242933 0 942600 -9.242933 -9.242933 -0.00022587847 -0.0008907806 0.00089948439 -0.0006863392 -9.242933 0 942700 -9.242933 -9.242933 -0.00046329724 -0.00022609919 -0.00070545467 -0.00045833785 -9.242933 0 942800 -9.242933 -9.242933 0.00020636763 0.00060867386 0.00052577727 -0.00051534824 -9.242933 0 942804 -9.242933 -9.242933 8.4622819e-05 0.00019523672 -1.1849428e-05 7.0481168e-05 -9.242933 0 Loop time of 1.73746 on 1 procs for 716 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24262722578 -9.24293298497 -9.24293298497 Force two-norm initial, final = 0.0701743 5.99876e-07 Force max component initial, final = 0.0686061 5.18843e-07 Final line search alpha, max atom move = 0.5 2.59422e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6482 | 1.6482 | 1.6482 | 0.0 | 94.87 Neigh | 0.0063517 | 0.0063517 | 0.0063517 | 0.0 | 0.37 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 1.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.06231 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942804 -9.2398985 -9.2398985 6.4021226 -1.6087071 0.20285009 20.612225 -9.2398985 0 942900 -9.2400902 -9.2400902 0.20138458 0.11313443 0.30276145 0.18825786 -9.2400902 0 943000 -9.240092 -9.240092 0.12903233 0.28191342 0.2348789 -0.12969533 -9.240092 0 943100 -9.2400932 -9.2400932 0.10959774 0.018541278 0.15695241 0.15329954 -9.2400932 0 943200 -9.2400952 -9.2400952 -0.30636748 -0.25530407 -0.18914658 -0.47465179 -9.2400952 0 943300 -9.2400956 -9.2400956 -0.05476125 -0.027715921 -0.038961855 -0.097605975 -9.2400956 0 943400 -9.2400957 -9.2400957 -0.00010966396 0.015658534 -0.0057410609 -0.010246465 -9.2400957 0 943500 -9.2400957 -9.2400957 0.032463394 0.047724547 0.037233447 0.012432187 -9.2400957 0 943600 -9.2400957 -9.2400957 8.1336666e-05 0.00068504319 0.00060196827 -0.0010430015 -9.2400957 0 943671 -9.2400957 -9.2400957 -3.7013235e-07 9.4306231e-06 -3.1573753e-06 -7.3836448e-06 -9.2400957 0 Loop time of 2.11485 on 1 procs for 867 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23989845295 -9.24009574787 -9.24009574787 Force two-norm initial, final = 0.0560396 4.31498e-08 Force max component initial, final = 0.0547752 2.50693e-08 Final line search alpha, max atom move = 1 2.50693e-08 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0049 | 2.0049 | 2.0049 | 0.0 | 94.80 Neigh | 0.0071836 | 0.0071836 | 0.0071836 | 0.0 | 0.34 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 1.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.04 Other | | 0.07751 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 943671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943671 -9.2378415 -9.2378415 4.805032 -1.3039372 0.15732842 15.561705 -9.2378415 0 943700 -9.2379485 -9.2379485 -0.81962007 -1.0112474 -0.34396851 -1.1036443 -9.2379485 0 943800 -9.237955 -9.237955 -0.014423404 0.020014501 -0.098164674 0.034879961 -9.237955 0 943900 -9.2379555 -9.2379555 0.011934173 0.058920606 -0.058630482 0.035512395 -9.2379555 0 944000 -9.2379556 -9.2379556 0.029979473 0.022490103 0.054296264 0.013152053 -9.2379556 0 944100 -9.2379556 -9.2379556 -0.0014329194 -0.0025855085 0.00079454077 -0.0025077905 -9.2379556 0 944200 -9.2379556 -9.2379556 -0.00070132285 0.00038500602 0.00088999667 -0.0033789712 -9.2379556 0 944300 -9.2379556 -9.2379556 6.2753653e-07 -7.6530252e-07 4.6048446e-07 2.1874277e-06 -9.2379556 0 944387 -9.2379556 -9.2379556 2.4231666e-07 1.2885817e-07 1.2537972e-07 4.7271208e-07 -9.2379556 0 Loop time of 1.91049 on 1 procs for 716 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2378415335 -9.23795563819 -9.23795563819 Force two-norm initial, final = 0.0423283 1.49599e-09 Force max component initial, final = 0.0413663 1.25657e-09 Final line search alpha, max atom move = 0.5 6.28287e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8199 | 1.8199 | 1.8199 | 0.0 | 95.26 Neigh | 0.003372 | 0.003372 | 0.003372 | 0.0 | 0.18 Comm | 0.020387 | 0.020387 | 0.020387 | 0.0 | 1.07 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.06606 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 944387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944387 -9.2364257 -9.2364257 3.2891944 -0.9334698 0.10451535 10.696538 -9.2364257 0 944400 -9.2364691 -9.2364691 0.73052087 0.74801995 0.98450511 0.45903755 -9.2364691 0 944500 -9.2364804 -9.2364804 -0.00070350184 0.16930988 -0.052402178 -0.11901821 -9.2364804 0 944600 -9.2364804 -9.2364804 -0.0004709409 0.0097394675 0.0037846107 -0.014936901 -9.2364804 0 944700 -9.2364804 -9.2364804 -0.0010496326 -0.00075838217 -0.00070107885 -0.0016894366 -9.2364804 0 944742 -9.2364804 -9.2364804 -1.8986194e-08 3.0171783e-07 -8.3332744e-07 4.7465103e-07 -9.2364804 0 Loop time of 0.958986 on 1 procs for 355 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23642565408 -9.23648042685 -9.23648042685 Force two-norm initial, final = 0.0291038 6.60145e-08 Force max component initial, final = 0.0284403 1.37137e-08 Final line search alpha, max atom move = 0.5 6.85683e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88196 | 0.88196 | 0.88196 | 0.0 | 91.97 Neigh | 0.0027308 | 0.0027308 | 0.0027308 | 0.0 | 0.28 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 1.05 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.06367 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944742 -9.2356286 -9.2356286 1.8435405 -0.52807814 0.048869052 6.0098306 -9.2356286 0 944800 -9.2356459 -9.2356459 0.089337815 0.235553 0.060465908 -0.028005463 -9.2356459 0 944900 -9.2356461 -9.2356461 0.001195932 0.0048026829 0.0010352197 -0.0022501066 -9.2356461 0 945000 -9.2356461 -9.2356461 6.4517648e-05 5.678539e-05 8.1500122e-05 5.5267432e-05 -9.2356461 0 945059 -9.2356461 -9.2356461 -4.9886147e-06 -1.6007857e-05 3.5222371e-06 -2.4802238e-06 -9.2356461 0 Loop time of 0.846107 on 1 procs for 317 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23562855873 -9.23564614323 -9.23564614323 Force two-norm initial, final = 0.0163529 9.0994e-08 Force max component initial, final = 0.0159817 4.25733e-08 Final line search alpha, max atom move = 1 4.25733e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80427 | 0.80427 | 0.80427 | 0.0 | 95.06 Neigh | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.28 Comm | 0.0093913 | 0.0093913 | 0.0093913 | 0.0 | 1.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.04 Other | | 0.02969 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 945059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945059 -9.2354375 -9.2354375 0.45397144 -0.11170109 -0.0072189326 1.4808344 -9.2354375 0 945100 -9.2354386 -9.2354386 0.068904595 0.0091747118 0.084454893 0.11308418 -9.2354386 0 945200 -9.2354386 -9.2354386 0.00013910803 -0.00074438453 0.0022151986 -0.00105349 -9.2354386 0 945300 -9.2354386 -9.2354386 -0.0068370088 -0.006264534 -0.0038987953 -0.010347697 -9.2354386 0 945400 -9.2354386 -9.2354386 1.3376219e-05 5.3560115e-05 5.5199257e-05 -6.8630715e-05 -9.2354386 0 945414 -9.2354386 -9.2354386 -4.3197733e-08 3.4599251e-07 -5.0497997e-07 2.9394259e-08 -9.2354386 0 Loop time of 0.923725 on 1 procs for 355 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2354375412 -9.2354386286 -9.2354386286 Force two-norm initial, final = 0.00402554 4.5666e-08 Force max component initial, final = 0.00393829 9.4822e-09 Final line search alpha, max atom move = 0.5 4.7411e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88131 | 0.88131 | 0.88131 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097616 | 0.0097616 | 0.0097616 | 0.0 | 1.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.04 Other | | 0.03219 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945414 -9.2358499 -9.2358499 -0.89446623 0.29599208 -0.062416141 -2.9169746 -9.2358499 0 945500 -9.2358541 -9.2358541 0.024306964 0.055002169 -0.0061865881 0.024105312 -9.2358541 0 945600 -9.2358541 -9.2358541 0.020271238 0.01848648 0.032436688 0.0098905454 -9.2358541 0 945700 -9.2358542 -9.2358542 0.0093974753 0.014224312 0.0046334717 0.0093346418 -9.2358542 0 945800 -9.2358542 -9.2358542 0.0027455007 -0.013556819 -0.0050929949 0.026886316 -9.2358542 0 945900 -9.2358542 -9.2358542 -0.00015063104 -0.00075387319 -0.0040501191 0.0043520992 -9.2358542 0 946000 -9.2358542 -9.2358542 -0.00077051682 -2.7047902e-05 -0.0020658289 -0.00021867369 -9.2358542 0 946100 -9.2358542 -9.2358542 -0.00066347447 -0.00039334722 -0.00092087392 -0.00067620227 -9.2358542 0 946200 -9.2358542 -9.2358542 1.0028825e-05 9.2315519e-06 5.2538009e-06 1.5601123e-05 -9.2358542 0 946231 -9.2358542 -9.2358542 5.1559682e-07 -1.6030354e-06 4.5034058e-07 2.6994852e-06 -9.2358542 0 Loop time of 2.14705 on 1 procs for 817 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2358498954 -9.23585418724 -9.23585418724 Force two-norm initial, final = 0.00794834 8.96243e-09 Force max component initial, final = 0.0077579 7.17947e-09 Final line search alpha, max atom move = 1 7.17947e-09 Iterations, force evaluations = 817 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 95.35 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 1.05 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.04 Other | | 0.07503 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946231 -9.236873 -9.236873 -2.2163178 0.67735135 -0.11565927 -7.2106454 -9.236873 0 946300 -9.2368994 -9.2368994 0.3170991 0.33780415 0.3724959 0.24099724 -9.2368994 0 946400 -9.2368997 -9.2368997 -0.0076502292 -0.001914648 -0.010298152 -0.010737887 -9.2368997 0 946500 -9.2368997 -9.2368997 -0.0012015028 -0.00086552415 -0.0023495405 -0.00038944366 -9.2368997 0 946586 -9.2368997 -9.2368997 -2.7494883e-08 5.0747229e-07 -1.1352793e-06 5.4532231e-07 -9.2368997 0 Loop time of 1.20041 on 1 procs for 355 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 = -9.2368729814 -9.23689972023 -9.23689972023 Force two-norm initial, final = 0.0196325 8.23937e-08 Force max component initial, final = 0.0191763 1.88256e-08 Final line search alpha, max atom move = 0.5 9.41282e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 95.76 Neigh | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.13 Comm | 0.0097916 | 0.0097916 | 0.0097916 | 0.0 | 0.82 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.03 Other | | 0.0391 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946586 -9.238524 -9.238524 -3.5247255 1.0151159 -0.16557012 -11.423722 -9.238524 0 946600 -9.2385788 -9.2385788 -0.80444024 -1.8546387 -2.4443377 1.8856557 -9.2385788 0 946700 -9.2385908 -9.2385908 -0.14169363 -0.28571186 -0.36587945 0.22651042 -9.2385908 0 946800 -9.2385923 -9.2385923 0.10733542 0.10314598 0.054075021 0.16478525 -9.2385923 0 946900 -9.2385924 -9.2385924 0.013022569 0.040656745 0.043222112 -0.044811151 -9.2385924 0 947000 -9.2385924 -9.2385924 0.00011268366 0.010205249 -0.0044955384 -0.0053716597 -9.2385924 0 947100 -9.2385924 -9.2385924 -0.00042506044 -0.0015398013 -0.0011886575 0.0014532775 -9.2385924 0 947196 -9.2385924 -9.2385924 1.3056386e-05 6.5143606e-06 4.3461737e-05 -1.080694e-05 -9.2385924 0 Loop time of 1.42723 on 1 procs for 610 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23852396933 -9.23859242922 -9.23859242922 Force two-norm initial, final = 0.0310887 1.35365e-07 Force max component initial, final = 0.0303773 1.15551e-07 Final line search alpha, max atom move = 1 1.15551e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.359 | 1.359 | 1.359 | 0.0 | 95.22 Neigh | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 0.28 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 1.08 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.04808 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 947196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947196 -9.2408291 -9.2408291 -4.8303432 1.2905921 -0.20968975 -15.571932 -9.2408291 0 947200 -9.2408892 -9.2408892 2.4560331 7.1637925 14.404655 -14.200348 -9.2408892 0 947300 -9.2409573 -9.2409573 -0.15082277 -0.20854937 -0.230051 -0.01386794 -9.2409573 0 947400 -9.2409583 -9.2409583 0.031582082 -0.025931961 0.26892854 -0.14825033 -9.2409583 0 947500 -9.2409587 -9.2409587 0.048489345 0.057664843 0.022811049 0.064992144 -9.2409587 0 947600 -9.2409589 -9.2409589 -0.025282267 -0.021092029 -0.023509838 -0.031244932 -9.2409589 0 947700 -9.2409589 -9.2409589 -0.012824132 -0.019478645 -0.015862752 -0.0031309992 -9.2409589 0 947800 -9.2409589 -9.2409589 -0.0018458167 -0.0091303161 0.0034554942 0.00013737168 -9.2409589 0 947900 -9.2409589 -9.2409589 -0.00047269328 0.0019183317 -0.011218549 0.0078821377 -9.2409589 0 947988 -9.2409589 -9.2409589 0.00020748874 -0.00012979747 -5.814735e-06 0.00075807842 -9.2409589 0 Loop time of 1.72313 on 1 procs for 792 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.240829067 -9.24095891146 -9.24095891146 Force two-norm initial, final = 0.0423558 2.05088e-06 Force max component initial, final = 0.0414002 2.01545e-06 Final line search alpha, max atom move = 1 2.01545e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6163 | 1.6163 | 1.6163 | 0.0 | 93.80 Neigh | 0.0053327 | 0.0053327 | 0.0053327 | 0.0 | 0.31 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 1.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.04 Other | | 0.07887 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 947988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947988 -9.2438218 -9.2438218 -6.1394802 1.4817284 -0.24380549 -19.656364 -9.2438218 0 948000 -9.2439932 -9.2439932 -0.70480832 -0.58485474 -0.97728373 -0.5522865 -9.2439932 0 948100 -9.2440245 -9.2440245 -0.1524602 0.38092436 -0.28658484 -0.55172012 -9.2440245 0 948200 -9.2440291 -9.2440291 -0.0070072277 -0.17104711 -0.24581524 0.39584067 -9.2440291 0 948300 -9.244031 -9.244031 -0.15091075 -0.1389672 0.067674703 -0.38143976 -9.244031 0 948400 -9.2440329 -9.2440329 0.12858757 0.12898724 0.14917813 0.10759736 -9.2440329 0 948500 -9.2440331 -9.2440331 -0.030119028 0.048025481 -0.075191074 -0.06319149 -9.2440331 0 948600 -9.2440331 -9.2440331 -0.004755473 -0.017281855 0.0067735348 -0.0037580983 -9.2440331 0 948700 -9.2440331 -9.2440331 0.0023573764 0.0041633607 2.934206e-06 0.0029058342 -9.2440331 0 948800 -9.2440331 -9.2440331 -0.00010416267 0.00099946597 -0.00082209997 -0.00048985402 -9.2440331 0 948855 -9.2440331 -9.2440331 -9.0881823e-06 -8.1891501e-06 -1.7261495e-05 -1.8139022e-06 -9.2440331 0 Loop time of 2.22913 on 1 procs for 867 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24382178331 -9.24403313826 -9.24403313826 Force two-norm initial, final = 0.0534337 5.2424e-08 Force max component initial, final = 0.052246 4.58672e-08 Final line search alpha, max atom move = 1 4.58672e-08 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 94.35 Neigh | 0.0051649 | 0.0051649 | 0.0051649 | 0.0 | 0.23 Comm | 0.035161 | 0.035161 | 0.035161 | 0.0 | 1.58 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.04 Other | | 0.0847 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948855 -9.2475662 -9.2475662 -6.8493868 2.3647793 -0.15818445 -22.754755 -9.2475662 0 948900 -9.2478533 -9.2478533 -0.78081772 -0.61039548 -0.94100729 -0.79105039 -9.2478533 0 949000 -9.2478667 -9.2478667 -0.010908137 -0.0045202854 -0.036935541 0.0087314156 -9.2478667 0 949100 -9.2478668 -9.2478668 0.014722048 0.013012819 0.027139167 0.0040141585 -9.2478668 0 949200 -9.2478668 -9.2478668 -0.022720627 -0.0096771944 -0.029036846 -0.029447842 -9.2478668 0 949300 -9.2478668 -9.2478668 0.0057657813 0.0075372709 0.008693938 0.0010661351 -9.2478668 0 949400 -9.2478668 -9.2478668 0.012289515 0.018162874 0.017186532 0.0015191398 -9.2478668 0 949500 -9.2478668 -9.2478668 0.0057364335 0.0070487897 0.0074899258 0.002670585 -9.2478668 0 949600 -9.2478668 -9.2478668 -0.00016888833 -0.000123526 -0.00025817759 -0.00012496139 -9.2478668 0 949626 -9.2478668 -9.2478668 -0.00058644205 -0.0013006171 -6.5606419e-05 -0.00039310263 -9.2478668 0 Loop time of 1.79829 on 1 procs for 771 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 = -9.24756618617 -9.24786680043 -9.24786680043 Force two-norm initial, final = 0.0620745 3.62408e-06 Force max component initial, final = 0.0604618 3.45441e-06 Final line search alpha, max atom move = 1 3.45441e-06 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 94.56 Neigh | 0.0090237 | 0.0090237 | 0.0090237 | 0.0 | 0.50 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 1.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.06672 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 949626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949626 -9.2520615 -9.2520615 -8.7634165 1.4621118 -0.25275158 -27.49961 -9.2520615 0 949700 -9.2524776 -9.2524776 -0.8716772 -2.6707847 -0.11851995 0.17427309 -9.2524776 0 949800 -9.2524928 -9.2524928 -0.077600185 -0.36880912 0.054083138 0.08192543 -9.2524928 0 949900 -9.2524942 -9.2524942 0.055152013 -0.054892318 -0.047481567 0.26782992 -9.2524942 0 950000 -9.2524943 -9.2524943 -0.056283853 -0.19342494 0.039727275 -0.015153895 -9.2524943 0 950100 -9.2524944 -9.2524944 0.0023275392 -0.014350964 0.013746063 0.0075875192 -9.2524944 0 950200 -9.2524944 -9.2524944 -0.0014306089 0.0079611184 -0.013225603 0.00097265804 -9.2524944 0 950300 -9.2524944 -9.2524944 0.0017072332 -0.0037338786 0.016901168 -0.0080455898 -9.2524944 0 950400 -9.2524944 -9.2524944 -0.00076157428 0.00065085651 -0.0024299294 -0.00050564991 -9.2524944 0 950410 -9.2524944 -9.2524944 0.00010058816 -1.2975699e-06 0.00047625835 -0.0001731963 -9.2524944 0 Loop time of 1.84321 on 1 procs for 784 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25206152401 -9.25249439079 -9.25249439079 Force two-norm initial, final = 0.0746448 1.91263e-06 Force max component initial, final = 0.0730425 1.26449e-06 Final line search alpha, max atom move = 1 1.26449e-06 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7393 | 1.7393 | 1.7393 | 0.0 | 94.36 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 0.75 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 1.19 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.06721 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950410 -9.2573649 -9.2573649 -9.4109956 2.0901563 -0.13599726 -30.187146 -9.2573649 0 950500 -9.2579084 -9.2579084 0.71098005 1.2363056 -1.3111889 2.2078235 -9.2579084 0 950600 -9.2579144 -9.2579144 0.14485812 0.28141353 0.098959916 0.05420092 -9.2579144 0 950700 -9.2579145 -9.2579145 -0.0019858079 0.0070162167 -0.011460607 -0.001513033 -9.2579145 0 950800 -9.2579145 -9.2579145 -0.00019096337 -0.00037080654 -0.00022211062 2.002704e-05 -9.2579145 0 950900 -9.2579145 -9.2579145 0.00012006369 7.4494191e-06 0.0004795729 -0.00012683125 -9.2579145 0 951000 -9.2579145 -9.2579145 -6.6651928e-08 -5.0070339e-07 -3.2117425e-07 6.2192185e-07 -9.2579145 0 951007 -9.2579145 -9.2579145 2.8917724e-06 1.965894e-06 2.2711155e-06 4.4383077e-06 -9.2579145 0 Loop time of 1.38898 on 1 procs for 597 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 = -9.25736492275 -9.2579144891 -9.2579144891 Force two-norm initial, final = 0.0820896 1.4354e-08 Force max component initial, final = 0.0801444 1.17837e-08 Final line search alpha, max atom move = 1 1.17837e-08 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 94.36 Neigh | 0.0083828 | 0.0083828 | 0.0083828 | 0.0 | 0.60 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 1.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.04 Other | | 0.05252 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 951007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951007 -9.2634777 -9.2634777 -11.524384 0.33863784 0.081246781 -34.993035 -9.2634777 0 951100 -9.2641853 -9.2641853 0.57436715 -2.0837014 2.0815167 1.7252862 -9.2641853 0 951200 -9.2641935 -9.2641935 -0.06992919 -0.17925695 -0.27319123 0.2426606 -9.2641935 0 951300 -9.264194 -9.264194 -0.0086422482 -0.048557774 0.067540087 -0.044909058 -9.264194 0 951400 -9.2641941 -9.2641941 0.031699144 0.0063858362 -0.014271146 0.10298274 -9.2641941 0 951500 -9.2641942 -9.2641942 0.010979276 0.040209537 0.080249233 -0.087520942 -9.2641942 0 951600 -9.2641942 -9.2641942 -0.0012601392 -0.00073746202 -0.00085847285 -0.0021844829 -9.2641942 0 951700 -9.2641942 -9.2641942 1.6019385e-05 -0.00026096999 -0.00026725326 0.00057628141 -9.2641942 0 951736 -9.2641942 -9.2641942 1.5306195e-05 8.6577212e-05 -5.0791987e-05 1.0133362e-05 -9.2641942 0 Loop time of 1.71233 on 1 procs for 729 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 = -9.26347773641 -9.26419418566 -9.26419418566 Force two-norm initial, final = 0.0947798 3.76165e-07 Force max component initial, final = 0.0928582 2.29592e-07 Final line search alpha, max atom move = 0.5 1.14796e-07 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 93.89 Neigh | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 0.57 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 1.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.07418 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 951736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951736 -9.270379 -9.270379 -12.835093 -1.137102 0.12972085 -37.497899 -9.270379 0 951800 -9.2712016 -9.2712016 0.27447287 0.43321481 -0.063657178 0.45386099 -9.2712016 0 951900 -9.2712182 -9.2712182 -0.086406129 -0.16157887 0.22272884 -0.32036835 -9.2712182 0 952000 -9.2712188 -9.2712188 0.054863175 0.17447144 0.045549898 -0.055431814 -9.2712188 0 952100 -9.2712189 -9.2712189 0.065116472 0.061300593 0.064569532 0.06947929 -9.2712189 0 952200 -9.271219 -9.271219 -0.0091649129 -0.01781056 -0.010475111 0.00079093215 -9.271219 0 952257 -9.271219 -9.271219 -0.00015237965 -0.00014704731 -0.00014383462 -0.00016625702 -9.271219 0 Loop time of 1.26182 on 1 procs for 521 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27037903246 -9.27121898343 -9.27121898343 Force two-norm initial, final = 0.101612 9.33848e-07 Force max component initial, final = 0.0994469 4.40937e-07 Final line search alpha, max atom move = 1 4.40937e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 93.86 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 1.17 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 1.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.04 Other | | 0.04673 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 952257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952257 -9.2777804 -9.2777804 -12.742622 -1.4838946 0.75584422 -37.499815 -9.2777804 0 952300 -9.2785892 -9.2785892 -1.1440052 -0.785733 -3.1499136 0.50363116 -9.2785892 0 952400 -9.2786543 -9.2786543 -0.13718889 -0.10377852 -0.15394986 -0.1538383 -9.2786543 0 952500 -9.2786547 -9.2786547 -0.0623902 -0.046700804 -0.061223448 -0.079246349 -9.2786547 0 952600 -9.2786547 -9.2786547 0.0002301731 0.0013732656 0.0014215734 -0.0021043197 -9.2786547 0 952627 -9.2786547 -9.2786547 -7.0683324e-05 -0.00011373863 -3.2443911e-05 -6.5867434e-05 -9.2786547 0 Loop time of 0.843916 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 = -9.27778040671 -9.2786546828 -9.2786546828 Force two-norm initial, final = 0.101753 5.38465e-07 Force max component initial, final = 0.0993899 3.01241e-07 Final line search alpha, max atom move = 0.5 1.50621e-07 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.783 | 0.783 | 0.783 | 0.0 | 92.78 Neigh | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.04 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.33 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.04 Other | | 0.03208 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 Dangerous builds = 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 : 952627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952627 -9.2851576 -9.2851576 -12.445885 -2.5880708 1.1522931 -35.901876 -9.2851576 0 952700 -9.285959 -9.285959 -0.48849488 -1.8110278 -0.98561037 1.3311535 -9.285959 0 952800 -9.2859705 -9.2859705 -0.017579001 -0.011486616 -0.030654627 -0.010595761 -9.2859705 0 952900 -9.2859706 -9.2859706 -0.00082585267 -0.0020055158 0.00089878391 -0.0013708261 -9.2859706 0 953000 -9.2859706 -9.2859706 0.00012830236 0.00012505652 0.0001023468 0.00015750376 -9.2859706 0 953026 -9.2859706 -9.2859706 0.00031287521 0.00023486395 0.0002742723 0.00042948938 -9.2859706 0 Loop time of 0.866923 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28515761698 -9.28597058416 -9.28597058416 Force two-norm initial, final = 0.0976321 1.51653e-06 Force max component initial, final = 0.0950985 1.13776e-06 Final line search alpha, max atom move = 1 1.13776e-06 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80951 | 0.80951 | 0.80951 | 0.0 | 93.38 Neigh | 0.013244 | 0.013244 | 0.013244 | 0.0 | 1.53 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.31 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.03236 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 953026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953026 -9.2917598 -9.2917598 -10.957456 -4.7579919 2.8439613 -30.958337 -9.2917598 0 953100 -9.2923519 -9.2923519 -1.3634508 -0.83190442 -2.1011362 -1.1573119 -9.2923519 0 953200 -9.2923655 -9.2923655 0.01870513 -0.067055217 0.21479715 -0.09162654 -9.2923655 0 953300 -9.292366 -9.292366 -0.022250027 0.063514461 -0.016690468 -0.11357408 -9.292366 0 953400 -9.2923661 -9.2923661 0.0064617956 -0.0010968669 0.003080549 0.017401705 -9.2923661 0 953500 -9.2923661 -9.2923661 0.0065194468 0.018592574 0.0012225869 -0.00025682054 -9.2923661 0 953600 -9.2923661 -9.2923661 0.0037588604 -0.00031381459 0.01031376 0.0012766359 -9.2923661 0 953700 -9.2923661 -9.2923661 0.0029469216 0.0023916101 -0.001013374 0.0074625288 -9.2923661 0 953790 -9.2923661 -9.2923661 -4.2764247e-05 -0.00030159455 -0.0001108751 0.00028417691 -9.2923661 0 Loop time of 1.67963 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29175978197 -9.29236607074 -9.29236607074 Force two-norm initial, final = 0.0852316 1.31206e-06 Force max component initial, final = 0.0819588 7.98038e-07 Final line search alpha, max atom move = 1 7.98038e-07 Iterations, force evaluations = 764 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 94.07 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 0.74 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 1.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.0653 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 953790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953790 -9.2966206 -9.2966206 -8.9442462 -6.4365571 4.5267107 -24.922892 -9.2966206 0 953800 -9.2968384 -9.2968384 2.2340841 9.5961344 4.6002464 -7.4941287 -9.2968384 0 953900 -9.296954 -9.296954 0.056217292 0.004663392 0.027034651 0.13695383 -9.296954 0 954000 -9.2969544 -9.2969544 -0.035683053 -0.077320678 -0.11629481 0.086566325 -9.2969544 0 954100 -9.2969545 -9.2969545 -0.078444224 -0.057965722 -0.076224182 -0.10114277 -9.2969545 0 954200 -9.2969546 -9.2969546 -0.00050310001 0.00093640502 -0.0040051904 0.0015594854 -9.2969546 0 954300 -9.2969546 -9.2969546 -0.00035383063 0.0003126851 -0.0013021213 -7.2055667e-05 -9.2969546 0 954400 -9.2969546 -9.2969546 0.00036487517 0.00066375083 0.00037500352 5.5871161e-05 -9.2969546 0 954430 -9.2969546 -9.2969546 -0.00064689396 -0.00071020979 -0.00057652065 -0.00065395143 -9.2969546 0 Loop time of 1.49259 on 1 procs for 640 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29662062657 -9.29695459239 -9.29695459239 Force two-norm initial, final = 0.0704436 3.02213e-06 Force max component initial, final = 0.0659506 1.87877e-06 Final line search alpha, max atom move = 1 1.87877e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 94.47 Neigh | 0.009166 | 0.009166 | 0.009166 | 0.0 | 0.61 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 1.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.04 Other | | 0.05495 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 954430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954430 -9.2989789 -9.2989789 -3.8287255 -7.6984849 6.4115139 -10.199206 -9.2989789 0 954500 -9.2990393 -9.2990393 0.15142881 -0.55526797 0.020686995 0.9888674 -9.2990393 0 954600 -9.2990435 -9.2990435 -0.26484467 -0.65200304 0.059406412 -0.20193738 -9.2990435 0 954700 -9.2990443 -9.2990443 -0.023722511 -0.16204827 0.074436715 0.016444018 -9.2990443 0 954800 -9.2990444 -9.2990444 -0.0073148277 0.0030356347 -0.025374706 0.00039458843 -9.2990444 0 954900 -9.2990444 -9.2990444 -0.0063637863 -0.0049050117 -0.0068461922 -0.0073401551 -9.2990444 0 954992 -9.2990444 -9.2990444 -0.00013747526 -0.00075769202 0.0007740732 -0.00042880695 -9.2990444 0 Loop time of 1.33231 on 1 procs for 562 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.298978886 -9.29904438684 -9.29904438684 Force two-norm initial, final = 0.0383146 3.24723e-06 Force max component initial, final = 0.0269797 2.04696e-06 Final line search alpha, max atom move = 1 2.04696e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 94.92 Neigh | 0.0035632 | 0.0035632 | 0.0035632 | 0.0 | 0.27 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 1.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.04829 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 954992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954992 -9.298605 -9.298605 0.74130569 -8.1593623 7.9296475 2.4536318 -9.298605 0 955000 -9.298612 -9.298612 -0.059978422 -0.062616968 0.089624033 -0.20694233 -9.298612 0 955100 -9.2986131 -9.2986131 -0.011025822 -0.021787522 -0.0053746961 -0.0059152479 -9.2986131 0 955200 -9.2986131 -9.2986131 0.00055209983 0.028520388 0.015444763 -0.042308851 -9.2986131 0 955300 -9.2986131 -9.2986131 0.0072274227 0.0087420134 0.0035689265 0.0093713283 -9.2986131 0 955400 -9.2986131 -9.2986131 -0.00083585279 -0.00082417325 0.0011947132 -0.0028780983 -9.2986131 0 955500 -9.2986131 -9.2986131 -7.9476983e-06 -1.1403682e-05 -4.3604446e-06 -8.0789687e-06 -9.2986131 0 955600 -9.2986131 -9.2986131 2.0418625e-08 -9.5206351e-09 5.5714246e-08 1.5062265e-08 -9.2986131 0 955700 -9.2986131 -9.2986131 -1.3355422e-09 -2.6772606e-09 -2.4543834e-09 1.1250175e-09 -9.2986131 0 955739 -9.2986131 -9.2986131 3.1727755e-10 9.4911069e-10 2.1180607e-09 -2.1153387e-09 -9.2986131 0 Loop time of 1.72358 on 1 procs for 747 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29860503864 -9.29861311723 -9.29861311723 Force two-norm initial, final = 0.0308212 1.05174e-11 Force max component initial, final = 0.0215807 5.60107e-12 Final line search alpha, max atom move = 1 5.60107e-12 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6398 | 1.6398 | 1.6398 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 1.13 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.06345 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955739 -9.2961701 -9.2961701 4.7909025 -7.0333184 8.6636688 12.742357 -9.2961701 0 955800 -9.2962619 -9.2962619 0.85039726 1.7204041 0.2997745 0.53101315 -9.2962619 0 955900 -9.2962639 -9.2962639 0.010124303 0.026856552 0.0092059012 -0.0056895446 -9.2962639 0 956000 -9.2962639 -9.2962639 0.010179064 0.0022544953 0.039030426 -0.010747729 -9.2962639 0 956100 -9.296264 -9.296264 0.0021423155 0.0024549007 0.0040863475 -0.00011430174 -9.296264 0 956200 -9.296264 -9.296264 0.00027056471 0.00021318432 0.00028693793 0.00031157189 -9.296264 0 956300 -9.296264 -9.296264 1.9949293e-05 3.1172201e-05 -1.4267702e-05 4.294338e-05 -9.296264 0 956400 -9.296264 -9.296264 1.9861856e-06 -7.6264993e-06 5.9013271e-06 7.683729e-06 -9.296264 0 956500 -9.296264 -9.296264 5.828281e-07 1.5883659e-06 2.3719503e-06 -2.2118319e-06 -9.296264 0 956593 -9.296264 -9.296264 5.1597206e-07 4.7807151e-07 5.5156608e-07 5.1827859e-07 -9.296264 0 Loop time of 2.0282 on 1 procs for 854 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29617012855 -9.29626395556 -9.29626395556 Force two-norm initial, final = 0.0454597 2.40316e-09 Force max component initial, final = 0.0337032 1.45886e-09 Final line search alpha, max atom move = 1 1.45886e-09 Iterations, force evaluations = 854 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 95.15 Neigh | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.07 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 1.11 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.04 Other | | 0.07332 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956593 -9.2926742 -9.2926742 6.6858382 -7.0962071 8.5122161 18.641506 -9.2926742 0 956600 -9.2928053 -9.2928053 1.2376498 1.4087221 0.95035334 1.353874 -9.2928053 0 956700 -9.2928625 -9.2928625 0.087917124 0.0020253505 0.18951906 0.072206957 -9.2928625 0 956800 -9.2928631 -9.2928631 0.028495314 0.031533925 0.052948086 0.001003931 -9.2928631 0 956900 -9.2928634 -9.2928634 0.089770816 0.037380188 0.13328796 0.098644304 -9.2928634 0 957000 -9.2928635 -9.2928635 0.053557261 0.11001463 -0.017335655 0.06799281 -9.2928635 0 957100 -9.2928635 -9.2928635 0.0021090681 0.0030307597 0.0082200826 -0.0049236382 -9.2928635 0 957200 -9.2928635 -9.2928635 7.4339037e-05 4.9741871e-06 6.9971552e-05 0.00014807137 -9.2928635 0 957235 -9.2928635 -9.2928635 -6.8409439e-05 0.00011125325 -0.00020745752 -0.00010902405 -9.2928635 0 Loop time of 1.40551 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 = -9.29267423691 -9.29286354609 -9.29286354609 Force two-norm initial, final = 0.0584575 6.8796e-07 Force max component initial, final = 0.0493144 5.48861e-07 Final line search alpha, max atom move = 1 5.48861e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3297 | 1.3297 | 1.3297 | 0.0 | 94.60 Neigh | 0.003876 | 0.003876 | 0.003876 | 0.0 | 0.28 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 1.22 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.04 Other | | 0.05407 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 957235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957235 -9.2889025 -9.2889025 7.4357963 -6.0315136 7.7034969 20.635406 -9.2889025 0 957300 -9.2891405 -9.2891405 -0.0042383787 0.052803019 -0.11501095 0.049492795 -9.2891405 0 957400 -9.2891468 -9.2891468 -0.14647306 -0.082796631 -0.13916014 -0.21746241 -9.2891468 0 957500 -9.2891469 -9.2891469 -0.020502174 -0.010103326 -0.055703044 0.0042998492 -9.2891469 0 957600 -9.2891469 -9.2891469 -0.045261534 -0.076108243 -0.077106233 0.017429874 -9.2891469 0 957700 -9.2891469 -9.2891469 -0.0090450389 -0.04082474 -0.028067602 0.041757225 -9.2891469 0 957800 -9.2891469 -9.2891469 0.0059659467 -0.0061030473 -0.010827495 0.034828382 -9.2891469 0 957900 -9.2891469 -9.2891469 0.0071337274 0.001455576 0.0038517441 0.016093862 -9.2891469 0 958000 -9.2891469 -9.2891469 8.7984737e-05 -6.6511153e-05 0.00024403661 8.6428758e-05 -9.2891469 0 958004 -9.2891469 -9.2891469 -1.4858401e-06 -1.1856658e-05 -1.3201724e-05 2.0600862e-05 -9.2891469 0 Loop time of 1.84989 on 1 procs for 769 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28890254263 -9.28914692758 -9.28914692758 Force two-norm initial, final = 0.0616717 9.88774e-08 Force max component initial, final = 0.0546018 5.45064e-08 Final line search alpha, max atom move = 0.5 2.72532e-08 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 92.87 Neigh | 0.0058405 | 0.0058405 | 0.0058405 | 0.0 | 0.32 Comm | 0.020473 | 0.020473 | 0.020473 | 0.0 | 1.11 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Other | | 0.1046 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958004 -9.2854215 -9.2854215 6.7386636 -5.0246479 5.8094927 19.431146 -9.2854215 0 958100 -9.2856183 -9.2856183 0.48389416 0.66416291 0.38708998 0.40042959 -9.2856183 0 958200 -9.2856198 -9.2856198 0.0039928822 0.14235365 0.0090696879 -0.13944469 -9.2856198 0 958300 -9.2856198 -9.2856198 -0.022568816 -0.036669239 -0.021011958 -0.010025251 -9.2856198 0 958400 -9.2856198 -9.2856198 -0.00023255343 -0.0002777213 -4.5064497e-05 -0.00037487449 -9.2856198 0 958500 -9.2856198 -9.2856198 1.0853539e-06 -1.2818295e-05 -1.9025514e-06 1.7976909e-05 -9.2856198 0 958600 -9.2856198 -9.2856198 2.2749338e-09 6.1259496e-09 3.3201938e-09 -2.6213419e-09 -9.2856198 0 958650 -9.2856198 -9.2856198 2.9143229e-10 -2.0950673e-10 5.5364291e-12 1.0782672e-09 -9.2856198 0 Loop time of 1.48723 on 1 procs for 646 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28542147129 -9.28561983464 -9.28561983464 Force two-norm initial, final = 0.0564869 4.33053e-12 Force max component initial, final = 0.0514304 2.85384e-12 Final line search alpha, max atom move = 1 2.85384e-12 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 94.71 Neigh | 0.0050504 | 0.0050504 | 0.0050504 | 0.0 | 0.34 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 1.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.04 Other | | 0.0554 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958650 -9.2824591 -9.2824591 5.4000867 -4.4323596 4.1486872 16.483933 -9.2824591 0 958700 -9.2825961 -9.2825961 -0.11487962 0.052322997 -0.50174322 0.10478137 -9.2825961 0 958800 -9.2826006 -9.2826006 0.17319055 0.3459972 -0.10588046 0.27945492 -9.2826006 0 958900 -9.2826009 -9.2826009 -0.080588439 0.064816684 -0.075493879 -0.23108812 -9.2826009 0 959000 -9.282601 -9.282601 -0.025740397 -0.034232159 0.021714612 -0.064703645 -9.282601 0 959100 -9.2826011 -9.2826011 0.001791696 -0.00026800854 -4.7006326e-05 0.005690103 -9.2826011 0 959200 -9.2826011 -9.2826011 -0.005788656 -0.0028889049 -0.0029782222 -0.011498841 -9.2826011 0 959300 -9.2826011 -9.2826011 0.0022696748 0.0025730471 0.0024742958 0.0017616815 -9.2826011 0 959400 -9.2826011 -9.2826011 -5.3080053e-05 9.8568652e-06 -0.00013249916 -3.6597865e-05 -9.2826011 0 959500 -9.2826011 -9.2826011 -8.7282722e-06 5.9098657e-06 -1.1957515e-05 -2.0137167e-05 -9.2826011 0 959600 -9.2826011 -9.2826011 -3.2315618e-06 -1.4203002e-08 -2.016812e-06 -7.6636706e-06 -9.2826011 0 959700 -9.2826011 -9.2826011 -4.2781798e-08 -2.8984409e-08 -1.8701878e-09 -9.7490798e-08 -9.2826011 0 959719 -9.2826011 -9.2826011 1.9438276e-11 5.6537435e-09 -6.7696861e-11 -5.5277318e-09 -9.2826011 0 Loop time of 2.60648 on 1 procs for 1069 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28245914894 -9.2826010635 -9.2826010635 Force two-norm initial, final = 0.0475032 2.25536e-11 Force max component initial, final = 0.0436409 1.49724e-11 Final line search alpha, max atom move = 1 1.49724e-11 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4792 | 2.4792 | 2.4792 | 0.0 | 95.12 Neigh | 0.0053115 | 0.0053115 | 0.0053115 | 0.0 | 0.20 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 1.10 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.04 Other | | 0.09206 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959719 -9.2801878 -9.2801878 4.6273293 -2.7102912 3.7423562 12.849923 -9.2801878 0 959800 -9.2802732 -9.2802732 -0.096062031 -0.28875441 0.36584258 -0.36527427 -9.2802732 0 959900 -9.280274 -9.280274 -0.0038788753 0.027358726 -0.020456648 -0.018538703 -9.280274 0 960000 -9.2802741 -9.2802741 -0.00024375022 0.012697596 0.003644599 -0.017073446 -9.2802741 0 960100 -9.2802742 -9.2802742 -0.026325124 -0.024294514 -0.027156497 -0.02752436 -9.2802742 0 960200 -9.2802742 -9.2802742 0.0001891121 0.0010913274 -0.0023966626 0.0018726714 -9.2802742 0 960300 -9.2802742 -9.2802742 0.0029870051 0.0016354931 0.0053459916 0.0019795307 -9.2802742 0 960400 -9.2802742 -9.2802742 -9.0692566e-05 0.00069129231 -0.0001806501 -0.00078271991 -9.2802742 0 960500 -9.2802742 -9.2802742 -0.00010003074 -0.00029154006 -0.00016466605 0.00015611388 -9.2802742 0 960600 -9.2802742 -9.2802742 2.4674755e-05 0.00015090749 0.00053060897 -0.00060749219 -9.2802742 0 960678 -9.2802742 -9.2802742 -6.427127e-05 -0.00013284229 -0.00011689457 5.6923057e-05 -9.2802742 0 Loop time of 2.30312 on 1 procs for 959 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28018782224 -9.28027418768 -9.28027418768 Force two-norm initial, final = 0.0369269 4.98604e-07 Force max component initial, final = 0.0340269 3.51848e-07 Final line search alpha, max atom move = 1 3.51848e-07 Iterations, force evaluations = 959 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1863 | 2.1863 | 2.1863 | 0.0 | 94.93 Neigh | 0.0051501 | 0.0051501 | 0.0051501 | 0.0 | 0.22 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 1.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.04 Other | | 0.08436 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960678 -9.2786639 -9.2786639 3.062668 -1.6958039 2.411147 8.4726609 -9.2786639 0 960700 -9.2786982 -9.2786982 -0.097266085 -0.076436477 -0.094380916 -0.12098086 -9.2786982 0 960800 -9.2787015 -9.2787015 0.074025189 0.070678571 0.00053332762 0.15086367 -9.2787015 0 960900 -9.2787016 -9.2787016 -0.024666669 -0.0058981216 -0.050543445 -0.017558439 -9.2787016 0 961000 -9.2787017 -9.2787017 0.0010065017 0.0086562114 -0.0042806953 -0.0013560109 -9.2787017 0 961100 -9.2787017 -9.2787017 -0.0026357551 -0.0010164317 -0.002339122 -0.0045517116 -9.2787017 0 961200 -9.2787017 -9.2787017 0.0009070346 0.00052045044 0.00040620782 0.0017944455 -9.2787017 0 961300 -9.2787017 -9.2787017 -0.00027702499 -0.00017140602 0.0001144835 -0.00077415244 -9.2787017 0 961399 -9.2787017 -9.2787017 6.3306739e-07 5.977348e-05 -2.5649177e-05 -3.2225101e-05 -9.2787017 0 Loop time of 1.64739 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.27866391416 -9.27870166646 -9.27870166646 Force two-norm initial, final = 0.0242585 3.33449e-07 Force max component initial, final = 0.0224397 1.58332e-07 Final line search alpha, max atom move = 0.5 7.91662e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 94.66 Neigh | 0.0041163 | 0.0041163 | 0.0041163 | 0.0 | 0.25 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 1.20 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.06337 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961399 -9.2779339 -9.2779339 1.7317061 -0.30602584 1.4905782 4.010566 -9.2779339 0 961400 -9.2779343 -9.2779343 -0.81531976 -1.3630616 -0.72586955 -0.35702816 -9.2779343 0 961500 -9.2779423 -9.2779423 -0.0044769717 0.051343198 0.048225294 -0.11299941 -9.2779423 0 961600 -9.2779423 -9.2779423 0.002127369 0.0040561877 0.0039324529 -0.0016065336 -9.2779423 0 961700 -9.2779423 -9.2779423 0.0026742244 -0.0009400038 0.0017441486 0.0072185284 -9.2779423 0 961800 -9.2779423 -9.2779423 3.5409408e-05 6.7063324e-05 3.7000191e-05 2.1647079e-06 -9.2779423 0 961900 -9.2779423 -9.2779423 4.096145e-05 -5.6636081e-05 2.8267689e-05 0.00015125274 -9.2779423 0 961911 -9.2779423 -9.2779423 -1.4339161e-05 -3.9506927e-05 1.8510278e-05 -2.2020834e-05 -9.2779423 0 Loop time of 1.13508 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27793389168 -9.27794234939 -9.27794234939 Force two-norm initial, final = 0.0115901 2.01737e-07 Force max component initial, final = 0.0106232 1.04654e-07 Final line search alpha, max atom move = 1 1.04654e-07 Iterations, force evaluations = 512 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 94.73 Neigh | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.16 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 1.19 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.05 Other | | 0.04382 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961911 -9.2780243 -9.2780243 -0.23313308 0.42324955 -0.40393678 -0.71871201 -9.2780243 0 962000 -9.2780246 -9.2780246 0.00067628764 0.0081241423 -0.00039383157 -0.0057014478 -9.2780246 0 962100 -9.2780246 -9.2780246 0.0047734585 0.0029035021 0.008440424 0.0029764494 -9.2780246 0 962200 -9.2780246 -9.2780246 0.00032773613 0.0003382478 -0.00011348775 0.00075844834 -9.2780246 0 962269 -9.2780246 -9.2780246 6.644318e-07 -4.6700971e-05 4.6021527e-05 2.6727398e-06 -9.2780246 0 Loop time of 0.778452 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27802428732 -9.27802459853 -9.27802459853 Force two-norm initial, final = 0.0024944 3.60082e-07 Force max component initial, final = 0.00190385 1.23708e-07 Final line search alpha, max atom move = 0.5 6.18538e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73834 | 0.73834 | 0.73834 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 1.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Other | | 0.0303 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962269 -9.2789456 -9.2789456 -2.1606141 0.63813413 -1.7962835 -5.3236928 -9.2789456 0 962300 -9.2789604 -9.2789604 -0.49493153 -0.56175726 -0.48223919 -0.44079816 -9.2789604 0 962400 -9.2789614 -9.2789614 0.00019699449 -0.0080461694 0.00049424748 0.0081429054 -9.2789614 0 962500 -9.2789614 -9.2789614 -5.730793e-05 -0.00032976213 0.00057836385 -0.00042052551 -9.2789614 0 962600 -9.2789614 -9.2789614 8.3570777e-05 0.00075657936 0.0022081806 -0.0027140477 -9.2789614 0 962700 -9.2789614 -9.2789614 1.672665e-05 -0.00021644266 8.9728622e-05 0.00017689399 -9.2789614 0 962800 -9.2789614 -9.2789614 1.9844187e-07 1.7250646e-07 2.1747921e-07 2.0533993e-07 -9.2789614 0 962900 -9.2789614 -9.2789614 1.9390882e-09 8.1069474e-10 1.3055947e-09 3.7009751e-09 -9.2789614 0 962980 -9.2789614 -9.2789614 -7.9664657e-11 -7.4165069e-11 -1.0178297e-10 -6.3045933e-11 -9.2789614 0 Loop time of 1.64739 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27894564009 -9.27896143991 -9.27896143991 Force two-norm initial, final = 0.0152949 4.34673e-13 Force max component initial, final = 0.0141022 2.69599e-13 Final line search alpha, max atom move = 1 2.69599e-13 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 94.75 Neigh | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.13 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 1.19 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.06398 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962980 -9.2806407 -9.2806407 -3.3435725 1.9603318 -2.6072576 -9.3837919 -9.2806407 0 963000 -9.2806851 -9.2806851 0.022967581 0.1760982 1.3736734 -1.4808689 -9.2806851 0 963100 -9.2806907 -9.2806907 0.073618692 0.074959321 0.11335182 0.032544939 -9.2806907 0 963200 -9.2806907 -9.2806907 -0.0062620973 -0.003037278 0.0062323825 -0.021981397 -9.2806907 0 963300 -9.2806907 -9.2806907 6.8022583e-05 -0.00054133738 -8.8850287e-05 0.00083425542 -9.2806907 0 963400 -9.2806907 -9.2806907 -1.6163621e-05 -3.0818442e-05 -3.0437833e-06 -1.4628639e-05 -9.2806907 0 963500 -9.2806907 -9.2806907 1.4771991e-08 -2.1530437e-07 2.2276473e-07 3.6855614e-08 -9.2806907 0 963573 -9.2806907 -9.2806907 -2.2082208e-09 -3.6179946e-09 -3.8001433e-10 -2.6266535e-09 -9.2806907 0 Loop time of 1.33241 on 1 procs for 593 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 = -9.28064067288 -9.2806907244 -9.2806907244 Force two-norm initial, final = 0.0268754 1.39176e-11 Force max component initial, final = 0.0248551 9.58145e-12 Final line search alpha, max atom move = 1 9.58145e-12 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 94.84 Neigh | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 0.18 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 1.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.04 Other | | 0.04992 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 963573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963573 -9.2830568 -9.2830568 -4.3702952 3.3721112 -3.4795526 -13.003444 -9.2830568 0 963600 -9.2831476 -9.2831476 -0.71664975 -1.0781203 -0.45146298 -0.62036596 -9.2831476 0 963700 -9.2831548 -9.2831548 0.10092931 -0.18830783 0.42462102 0.066474732 -9.2831548 0 963800 -9.283155 -9.283155 -0.01548966 -0.018707785 -0.0046290638 -0.023132133 -9.283155 0 963900 -9.283155 -9.283155 -0.025244696 0.009900896 -0.091044928 0.0054099445 -9.283155 0 964000 -9.283155 -9.283155 -0.0035400738 0.0032056309 -0.0063203862 -0.0075054659 -9.283155 0 964100 -9.283155 -9.283155 0.00011370064 0.00064052056 0.00046096075 -0.00076037939 -9.283155 0 964200 -9.283155 -9.283155 6.4517879e-05 6.8466505e-05 6.3546276e-05 6.1540855e-05 -9.283155 0 964225 -9.283155 -9.283155 7.2467091e-06 6.4766148e-05 -5.0928373e-05 7.9023526e-06 -9.283155 0 Loop time of 1.38182 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 = -9.28305683488 -9.28315504256 -9.28315504256 Force two-norm initial, final = 0.0375293 2.2579e-07 Force max component initial, final = 0.0344379 1.71482e-07 Final line search alpha, max atom move = 1 1.71482e-07 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 94.52 Neigh | 0.0043359 | 0.0043359 | 0.0043359 | 0.0 | 0.31 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.31 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.04 Other | | 0.05248 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964225 -9.2861328 -9.2861328 -4.8609918 4.6649966 -4.0426046 -15.205367 -9.2861328 0 964300 -9.2862761 -9.2862761 0.17932444 -0.28971612 0.15128477 0.67640467 -9.2862761 0 964400 -9.2862769 -9.2862769 0.0050338847 0.011324737 0.062360199 -0.058583281 -9.2862769 0 964500 -9.2862771 -9.2862771 0.036293128 -0.0075079226 0.03146941 0.084917896 -9.2862771 0 964600 -9.2862774 -9.2862774 -0.009382689 -0.12333227 -0.022260852 0.11744505 -9.2862774 0 964700 -9.2862775 -9.2862775 -0.0083372655 0.00097708486 -0.016193811 -0.0097950707 -9.2862775 0 964800 -9.2862775 -9.2862775 0.0029825242 0.012406382 0.0065436545 -0.010002464 -9.2862775 0 964900 -9.2862775 -9.2862775 0.0078292145 0.0065878248 0.0067878625 0.010111956 -9.2862775 0 964986 -9.2862775 -9.2862775 -0.0001478913 -0.00015639988 -0.00025878751 -2.8486514e-05 -9.2862775 0 Loop time of 1.69056 on 1 procs for 761 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28613281305 -9.28627746885 -9.28627746885 Force two-norm initial, final = 0.0444378 8.51551e-07 Force max component initial, final = 0.0402621 6.85127e-07 Final line search alpha, max atom move = 1 6.85127e-07 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 94.47 Neigh | 0.007009 | 0.007009 | 0.007009 | 0.0 | 0.41 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 1.22 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.04 Other | | 0.06508 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 964986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964986 -9.2896425 -9.2896425 -7.0975104 3.6415836 -6.0500889 -18.884026 -9.2896425 0 965000 -9.2898108 -9.2898108 -0.08095999 1.3177022 -0.29299083 -1.2675913 -9.2898108 0 965100 -9.2898481 -9.2898481 0.10216689 0.022017606 0.18742434 0.097058718 -9.2898481 0 965200 -9.2898484 -9.2898484 -0.037353965 -0.054495778 -0.043964423 -0.013601694 -9.2898484 0 965300 -9.2898484 -9.2898484 -0.0075053066 0.026960711 -0.037722264 -0.011754367 -9.2898484 0 965400 -9.2898484 -9.2898484 -0.007765282 0.015053294 0.0017375251 -0.040086665 -9.2898484 0 965500 -9.2898484 -9.2898484 0.017581594 0.020057327 0.017216311 0.015471143 -9.2898484 0 965600 -9.2898484 -9.2898484 -0.0013926231 -0.0059645815 -0.0060436365 0.0078303488 -9.2898484 0 965700 -9.2898484 -9.2898484 0.020864831 0.0067080712 0.019899392 0.035987028 -9.2898484 0 965800 -9.2898484 -9.2898484 -0.0066340099 0.0015286272 -0.011341203 -0.010089454 -9.2898484 0 965900 -9.2898484 -9.2898484 0.00013605501 0.00017173404 9.4961622e-05 0.00014146937 -9.2898484 0 965990 -9.2898484 -9.2898484 -5.5158792e-06 -2.3268237e-06 -7.9033555e-06 -6.3174584e-06 -9.2898484 0 Loop time of 2.29297 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28964246441 -9.28984844066 -9.28984844066 Force two-norm initial, final = 0.0544505 2.99007e-08 Force max component initial, final = 0.0499926 2.09184e-08 Final line search alpha, max atom move = 1 2.09184e-08 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1694 | 2.1694 | 2.1694 | 0.0 | 94.61 Neigh | 0.0062804 | 0.0062804 | 0.0062804 | 0.0 | 0.27 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 1.19 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.04 Other | | 0.08869 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 965990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965990 -9.2932829 -9.2932829 -7.1399311 5.3822044 -7.7890825 -19.012915 -9.2932829 0 966000 -9.2934241 -9.2934241 -0.25182719 5.208559 2.1002107 -8.0642513 -9.2934241 0 966100 -9.2934906 -9.2934906 -0.60538944 -0.53179866 -1.0884658 -0.19590387 -9.2934906 0 966200 -9.293494 -9.293494 0.1047005 -0.073897214 0.010402995 0.37759572 -9.293494 0 966300 -9.2934946 -9.2934946 0.081404711 0.11518218 0.24763879 -0.11860684 -9.2934946 0 966400 -9.2934953 -9.2934953 0.015496363 0.0073246042 0.030541561 0.0086229234 -9.2934953 0 966500 -9.2934953 -9.2934953 0.022040257 0.035186839 0.0088086318 0.022125302 -9.2934953 0 966600 -9.2934953 -9.2934953 0.00015622464 0.00011841503 0.00085449546 -0.00050423657 -9.2934953 0 966692 -9.2934953 -9.2934953 -4.8062441e-05 -0.00014568601 -2.264257e-05 2.4141259e-05 -9.2934953 0 Loop time of 1.58139 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2932828885 -9.29349533563 -9.29349533563 Force two-norm initial, final = 0.0572659 4.68231e-07 Force max component initial, final = 0.0503197 3.85401e-07 Final line search alpha, max atom move = 1 3.85401e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4877 | 1.4877 | 1.4877 | 0.0 | 94.08 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 0.81 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 1.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.06034 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966692 -9.296457 -9.296457 -5.8468801 5.8344619 -7.7496192 -15.625483 -9.296457 0 966700 -9.2965573 -9.2965573 0.80950851 0.33576325 0.76643057 1.3263317 -9.2965573 0 966800 -9.2966053 -9.2966053 -0.20349962 -0.28660932 -0.10116039 -0.22272917 -9.2966053 0 966900 -9.2966086 -9.2966086 0.0034287254 -0.011665847 0.012738872 0.0092131515 -9.2966086 0 967000 -9.2966086 -9.2966086 0.01055021 0.015347661 0.018685379 -0.00238241 -9.2966086 0 967100 -9.2966086 -9.2966086 3.0196286e-05 0.0085444058 -0.0029549473 -0.0054988696 -9.2966086 0 967200 -9.2966086 -9.2966086 2.2956895e-05 -2.0669806e-06 -0.00032407028 0.00039500794 -9.2966086 0 967241 -9.2966086 -9.2966086 3.6616008e-05 -0.00012703837 -8.6320403e-06 0.00024551844 -9.2966086 0 Loop time of 1.22358 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29645704946 -9.29660861824 -9.29660861824 Force two-norm initial, final = 0.0495535 1.55953e-06 Force max component initial, final = 0.041343 6.49642e-07 Final line search alpha, max atom move = 1 6.49642e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 94.44 Neigh | 0.0054972 | 0.0054972 | 0.0054972 | 0.0 | 0.45 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.04 Other | | 0.04696 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967241 -9.2983313 -9.2983313 -3.1426125 7.5238393 -7.9576255 -8.9940514 -9.2983313 0 967300 -9.2983839 -9.2983839 -0.50190077 -0.79596106 -0.58348515 -0.12625609 -9.2983839 0 967400 -9.2983845 -9.2983845 0.0070055064 0.0074563155 0.0078868002 0.0056734035 -9.2983845 0 967500 -9.2983845 -9.2983845 -0.002408912 0.0039319085 -0.0051664397 -0.0059922048 -9.2983845 0 967600 -9.2983845 -9.2983845 -8.8354245e-05 0.0004835884 3.7436348e-05 -0.00078608748 -9.2983845 0 967700 -9.2983845 -9.2983845 -4.8913406e-06 4.7126996e-06 -8.1314105e-06 -1.1255311e-05 -9.2983845 0 967741 -9.2983845 -9.2983845 -1.6829926e-06 -5.9268634e-06 2.3139902e-06 -1.4361047e-06 -9.2983845 0 Loop time of 1.08424 on 1 procs for 500 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 = -9.29833129899 -9.29838454616 -9.29838454616 Force two-norm initial, final = 0.0378782 3.03426e-08 Force max component initial, final = 0.0237918 1.56728e-08 Final line search alpha, max atom move = 1 1.56728e-08 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 94.60 Neigh | 0.002847 | 0.002847 | 0.002847 | 0.0 | 0.26 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 1.22 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.04 Other | | 0.04194 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 967741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967741 -9.2979859 -9.2979859 0.81218678 8.0936093 -7.4755169 1.8184679 -9.2979859 0 967800 -9.2979919 -9.2979919 0.073936908 0.058130503 0.20525061 -0.041570384 -9.2979919 0 967900 -9.2979919 -9.2979919 -0.0068552599 -0.0082415867 -0.00860154 -0.0037226529 -9.2979919 0 968000 -9.2979919 -9.2979919 0.00088547561 0.001095477 0.00045646969 0.0011044802 -9.2979919 0 968100 -9.2979919 -9.2979919 6.0250419e-07 -1.8870041e-07 -4.6725951e-07 2.4634725e-06 -9.2979919 0 968200 -9.2979919 -9.2979919 -6.4130249e-09 -1.7458676e-06 2.0157234e-06 -2.8909492e-07 -9.2979919 0 968300 -9.2979919 -9.2979919 -2.8597431e-08 1.391561e-07 1.7928019e-06 -2.0177503e-06 -9.2979919 0 968371 -9.2979919 -9.2979919 1.9618261e-07 9.8908283e-07 -1.4615474e-06 1.0610124e-06 -9.2979919 0 Loop time of 1.432 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29798590848 -9.29799192159 -9.29799192159 Force two-norm initial, final = 0.029556 5.52138e-09 Force max component initial, final = 0.0214074 3.86666e-09 Final line search alpha, max atom move = 1 3.86666e-09 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017108 | 0.017108 | 0.017108 | 0.0 | 1.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.04 Other | | 0.05534 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968371 -9.2948836 -9.2948836 6.4476553 8.2568483 -5.4971548 16.583272 -9.2948836 0 968400 -9.2950193 -9.2950193 -0.098599976 1.5217841 -1.8317105 0.014126402 -9.2950193 0 968500 -9.2950297 -9.2950297 -0.013755829 -0.042872909 0.022524439 -0.020919017 -9.2950297 0 968600 -9.2950298 -9.2950298 0.071400308 0.032940486 -0.0011067498 0.18236719 -9.2950298 0 968700 -9.2950299 -9.2950299 -0.020085107 -0.019613672 -0.0023523423 -0.038289307 -9.2950299 0 968800 -9.2950299 -9.2950299 0.0029446089 0.0040576765 0.0023158643 0.0024602859 -9.2950299 0 968900 -9.2950299 -9.2950299 6.4273561e-06 -1.9422233e-05 2.5643879e-05 1.3060421e-05 -9.2950299 0 969000 -9.2950299 -9.2950299 -2.8830256e-07 1.9794059e-06 -2.4511273e-06 -3.9318623e-07 -9.2950299 0 969077 -9.2950299 -9.2950299 1.0328029e-09 1.5869281e-09 4.4991374e-09 -2.9876569e-09 -9.2950299 0 Loop time of 1.51415 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 = -9.29488357516 -9.29502986038 -9.29502986038 Force two-norm initial, final = 0.0520149 2.95335e-10 Force max component initial, final = 0.0438636 7.13357e-11 Final line search alpha, max atom move = 0.5 3.56678e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 94.63 Neigh | 0.0032365 | 0.0032365 | 0.0032365 | 0.0 | 0.21 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 1.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.05 Other | | 0.05871 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969077 -9.2893361 -9.2893361 10.653155 7.1823841 -4.8638787 29.640961 -9.2893361 0 969100 -9.2897488 -9.2897488 0.40555678 0.22508202 0.72996321 0.2616251 -9.2897488 0 969200 -9.2898022 -9.2898022 0.010045577 -0.10706385 -0.032385311 0.16958589 -9.2898022 0 969300 -9.2898034 -9.2898034 0.099246029 0.04657369 0.18319112 0.067973278 -9.2898034 0 969400 -9.2898045 -9.2898045 -0.015356869 -0.14270867 0.073556509 0.023081553 -9.2898045 0 969500 -9.2898056 -9.2898056 0.1212204 0.32333143 0.11016112 -0.069831337 -9.2898056 0 969600 -9.2898058 -9.2898058 0.020532117 -0.0072749965 0.041129175 0.027742172 -9.2898058 0 969700 -9.2898058 -9.2898058 -0.012096609 -0.033003842 0.0021736731 -0.0054596575 -9.2898058 0 969800 -9.2898058 -9.2898058 0.013419958 0.016669235 0.0098420404 0.013748599 -9.2898058 0 969900 -9.2898058 -9.2898058 -0.001984842 -0.0032963156 -0.0024523602 -0.00020585021 -9.2898058 0 970000 -9.2898058 -9.2898058 0.00010761008 0.00011982698 0.00018211748 2.0885775e-05 -9.2898058 0 Loop time of 2.0845 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28933609068 -9.28980583814 -9.28980583814 Force two-norm initial, final = 0.0836308 6.98958e-07 Force max component initial, final = 0.0784193 4.82056e-07 Final line search alpha, max atom move = 1 4.82056e-07 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.966 | 1.966 | 1.966 | 0.0 | 94.31 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 0.58 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 1.23 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.0797 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970000 -9.2823265 -9.2823265 13.471011 4.3387749 -3.1994795 39.273736 -9.2823265 0 970100 -9.2831 -9.2831 0.81046028 1.7171043 0.057626634 0.6566499 -9.2831 0 970200 -9.2831016 -9.2831016 0.019774818 0.017861662 0.0075746642 0.033888129 -9.2831016 0 970300 -9.2831017 -9.2831017 -0.0077251769 -0.012812214 0.0043546185 -0.014717935 -9.2831017 0 970400 -9.2831017 -9.2831017 0.00070365155 0.00048340568 0.00051974728 0.0011078017 -9.2831017 0 970500 -9.2831017 -9.2831017 -4.2874594e-07 -4.8539545e-07 -5.0508784e-07 -2.9575452e-07 -9.2831017 0 970600 -9.2831017 -9.2831017 3.185092e-09 8.3842151e-09 5.6972484e-09 -4.5261874e-09 -9.2831017 0 970605 -9.2831017 -9.2831017 -2.1820218e-09 -3.9889341e-09 -1.5279334e-09 -1.0291978e-09 -9.2831017 0 Loop time of 1.37863 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28232651902 -9.28310166529 -9.28310166529 Force two-norm initial, final = 0.107574 1.17155e-11 Force max component initial, final = 0.103944 1.05632e-11 Final line search alpha, max atom move = 1 1.05632e-11 Iterations, force evaluations = 605 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 94.08 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 0.77 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 1.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.04 Other | | 0.05308 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 970605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970605 -9.2748045 -9.2748045 15.787445 2.6584827 -1.2214017 45.925254 -9.2748045 0 970700 -9.2757924 -9.2757924 -0.19137101 -3.8542053 1.9943566 1.2857357 -9.2757924 0 970800 -9.2757964 -9.2757964 -0.0067720663 -0.018214798 -0.0078335042 0.0057321037 -9.2757964 0 970900 -9.2757965 -9.2757965 0.026046114 0.069714781 0.019801227 -0.011377666 -9.2757965 0 971000 -9.2757965 -9.2757965 0.00014056474 0.0023302416 -0.0020066997 9.8152427e-05 -9.2757965 0 971100 -9.2757965 -9.2757965 -0.0034459723 -0.0027229854 -0.0036704016 -0.0039445298 -9.2757965 0 971200 -9.2757965 -9.2757965 0.00047992222 -0.0034218307 0.0073495695 -0.0024879721 -9.2757965 0 971292 -9.2757965 -9.2757965 -9.3598192e-06 -0.00012238305 8.5338325e-05 8.9652657e-06 -9.2757965 0 Loop time of 1.56478 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27480454114 -9.27579649834 -9.27579649834 Force two-norm initial, final = 0.124793 4.16569e-07 Force max component initial, final = 0.121605 3.24281e-07 Final line search alpha, max atom move = 1 3.24281e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 94.02 Neigh | 0.013091 | 0.013091 | 0.013091 | 0.0 | 0.84 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 1.25 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.04 Other | | 0.06013 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 971292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971292 -9.2675492 -9.2675492 16.190954 2.0211837 -0.70300963 47.254687 -9.2675492 0 971300 -9.2682459 -9.2682459 -2.042192 -0.50334988 -0.034446125 -5.5887801 -9.2682459 0 971400 -9.2685482 -9.2685482 0.53820722 -0.070826071 0.46468399 1.2207638 -9.2685482 0 971500 -9.268556 -9.268556 0.52984421 0.67373373 0.73255526 0.18324363 -9.268556 0 971600 -9.26856 -9.26856 -0.35799855 -0.16042859 -0.66753735 -0.2460297 -9.26856 0 971700 -9.2685696 -9.2685696 0.0089762001 -0.26606157 -0.0052304425 0.29822061 -9.2685696 0 971800 -9.2685698 -9.2685698 -0.001356848 -0.023091268 0.0026446664 0.016376058 -9.2685698 0 971900 -9.2685698 -9.2685698 0.00028286622 -0.00066215172 0.00057262377 0.00093812661 -9.2685698 0 971959 -9.2685698 -9.2685698 1.8566552e-07 -4.2327178e-06 6.4480797e-06 -1.6583654e-06 -9.2685698 0 Loop time of 1.53773 on 1 procs for 667 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26754917987 -9.26856980732 -9.26856980732 Force two-norm initial, final = 0.128254 2.66625e-08 Force max component initial, final = 0.125196 1.7093e-08 Final line search alpha, max atom move = 1 1.7093e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 93.26 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 0.76 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.22 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.04 Other | | 0.07246 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 971959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971959 -9.260945 -9.260945 15.84339 0.99977526 0.41453496 46.115859 -9.260945 0 972000 -9.2618289 -9.2618289 4.9018749 5.0611679 -4.0573392 13.701796 -9.2618289 0 972100 -9.2618866 -9.2618866 0.21215454 -0.014965993 0.098379646 0.55304997 -9.2618866 0 972200 -9.2618869 -9.2618869 0.013514288 0.048993004 0.017840013 -0.026290154 -9.2618869 0 972300 -9.2618869 -9.2618869 0.013228687 -0.003729245 0.021044432 0.022370874 -9.2618869 0 972400 -9.2618869 -9.2618869 -0.00013748328 -0.00082820125 -0.00011131729 0.00052706869 -9.2618869 0 972430 -9.2618869 -9.2618869 0.00079110176 0.00074591902 0.00032051846 0.0013068678 -9.2618869 0 Loop time of 1.16082 on 1 procs for 471 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 = -9.26094495733 -9.26188690629 -9.26188690629 Force two-norm initial, final = 0.124978 4.47836e-06 Force max component initial, final = 0.122253 3.46442e-06 Final line search alpha, max atom move = 1 3.46442e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 92.28 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 1.27 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 1.19 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.04 Other | | 0.0605 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 972430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972430 -9.2552013 -9.2552013 13.013181 -1.7690488 -0.12236969 40.930961 -9.2552013 0 972500 -9.2559392 -9.2559392 -0.9508601 -0.77471128 1.6735987 -3.7514677 -9.2559392 0 972600 -9.255949 -9.255949 0.28269969 0.16330207 0.15307056 0.53172643 -9.255949 0 972700 -9.2559518 -9.2559518 -0.9051945 -1.3912447 -0.89368469 -0.43065415 -9.2559518 0 972800 -9.2559556 -9.2559556 -0.044307815 -0.059608827 -0.05756498 -0.015749639 -9.2559556 0 972900 -9.2559556 -9.2559556 -0.003792638 -0.0036772674 -0.0036041119 -0.0040965348 -9.2559556 0 973000 -9.2559556 -9.2559556 0.0019089506 0.0048998526 0.0043054388 -0.0034784398 -9.2559556 0 973100 -9.2559556 -9.2559556 0.0015569276 -3.716796e-05 0.00060656402 0.0041013868 -9.2559556 0 973200 -9.2559556 -9.2559556 0.00015702389 -5.8124389e-05 0.00051571257 1.34835e-05 -9.2559556 0 973300 -9.2559556 -9.2559556 0.00025810578 0.0012120007 -0.00034386748 -9.3815918e-05 -9.2559556 0 973325 -9.2559556 -9.2559556 -0.00023062772 -0.00079000886 0.00024480521 -0.00014667951 -9.2559556 0 Loop time of 2.52773 on 1 procs for 895 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 = -9.25520129946 -9.2559555668 -9.2559555668 Force two-norm initial, final = 0.111058 2.57913e-06 Force max component initial, final = 0.108574 2.09692e-06 Final line search alpha, max atom move = 1 2.09692e-06 Iterations, force evaluations = 895 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3764 | 2.3764 | 2.3764 | 0.0 | 94.01 Neigh | 0.0096021 | 0.0096021 | 0.0096021 | 0.0 | 0.38 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 1.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.04 Other | | 0.1007 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 973325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973325 -9.2570932 -9.2570932 -2.2998925 -0.53599537 0.79110229 -7.1547844 -9.2570932 0 973400 -9.2571191 -9.2571191 -0.20147148 -0.26173767 -0.325532 -0.017144774 -9.2571191 0 973500 -9.25712 -9.25712 0.10627346 0.12929133 0.10536389 0.084165153 -9.25712 0 973600 -9.2571202 -9.2571202 0.010743795 -0.01259359 0.059652092 -0.014827118 -9.2571202 0 973700 -9.2571203 -9.2571203 -0.0042324238 -0.010098266 -0.02495577 0.022356764 -9.2571203 0 973800 -9.2571203 -9.2571203 -9.5001437e-05 -0.00023183198 -0.00047814093 0.00042496861 -9.2571203 0 973900 -9.2571203 -9.2571203 6.6475741e-05 -3.2251583e-05 -0.00012098228 0.00035266108 -9.2571203 0 973948 -9.2571203 -9.2571203 0.00012357044 5.665649e-05 -0.00012427252 0.00043832736 -9.2571203 0 Loop time of 2.0236 on 1 procs for 623 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25709315733 -9.25712031028 -9.25712031028 Force two-norm initial, final = 0.0195593 1.22057e-06 Force max component initial, final = 0.0189891 1.16334e-06 Final line search alpha, max atom move = 1 1.16334e-06 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8829 | 1.8829 | 1.8829 | 0.0 | 93.05 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.04 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 0.83 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.03 Other | | 0.1225 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973948 -9.2513813 -9.2513813 11.566592 -1.7283039 0.36808809 36.059991 -9.2513813 0 974000 -9.2519508 -9.2519508 -1.082838 -1.7728058 -0.81767564 -0.65803267 -9.2519508 0 974100 -9.2519678 -9.2519678 -0.26842633 -0.31900422 -0.13010353 -0.35617124 -9.2519678 0 974200 -9.2519688 -9.2519688 -0.047999569 0.2557578 -0.12685705 -0.27289946 -9.2519688 0 974300 -9.2519694 -9.2519694 -0.013117968 -0.030530464 0.035047997 -0.043871436 -9.2519694 0 974400 -9.2519696 -9.2519696 0.0041816485 0.0063969346 0.0033173632 0.0028306476 -9.2519696 0 974500 -9.2519696 -9.2519696 -0.0024142537 -0.00064391634 -0.002295312 -0.0043035329 -9.2519696 0 974600 -9.2519696 -9.2519696 0.0010989413 0.0013253659 0.0013071565 0.00066430156 -9.2519696 0 974666 -9.2519696 -9.2519696 0.00010514206 0.00012094624 9.0684691e-05 0.00010379525 -9.2519696 0 Loop time of 1.94671 on 1 procs for 718 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25138132255 -9.25196962213 -9.25196962213 Force two-norm initial, final = 0.0978599 5.87957e-07 Force max component initial, final = 0.0956943 3.21141e-07 Final line search alpha, max atom move = 1 3.21141e-07 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 94.07 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.59 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 1.11 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.08157 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 24 Dangerous builds = 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 : 974666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974666 -9.2471658 -9.2471658 9.1943726 -2.4690082 0.014084686 30.038041 -9.2471658 0 974700 -9.2475746 -9.2475746 1.7319777 5.2493207 5.4836273 -5.537015 -9.2475746 0 974800 -9.247586 -9.247586 -0.5362066 -0.1946574 -1.1951405 -0.21882188 -9.247586 0 974900 -9.247589 -9.247589 -0.24522001 -0.22722195 0.32093539 -0.82937346 -9.247589 0 975000 -9.2475917 -9.2475917 0.1284713 0.044512239 0.035523156 0.30537851 -9.2475917 0 975100 -9.2475948 -9.2475948 -0.0020945369 0.023294351 0.026063086 -0.055641048 -9.2475948 0 975200 -9.2475948 -9.2475948 -0.0049264914 -0.012748657 -0.0015976658 -0.00043315181 -9.2475948 0 975288 -9.2475948 -9.2475948 -0.00016488592 -0.00018485161 -0.0003156876 5.8814371e-06 -9.2475948 0 Loop time of 1.77511 on 1 procs for 622 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24716579493 -9.24759477263 -9.24759477263 Force two-norm initial, final = 0.0817605 1.44703e-06 Force max component initial, final = 0.0797526 8.38492e-07 Final line search alpha, max atom move = 1 8.38492e-07 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6943 | 1.6943 | 1.6943 | 0.0 | 95.45 Neigh | 0.0071628 | 0.0071628 | 0.0071628 | 0.0 | 0.40 Comm | 0.017549 | 0.017549 | 0.017549 | 0.0 | 0.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.04 Other | | 0.05535 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 975288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975288 -9.2437106 -9.2437106 7.4430953 -2.4069888 -0.027560748 24.763835 -9.2437106 0 975300 -9.2439469 -9.2439469 0.36158233 0.19716432 0.53253672 0.35504595 -9.2439469 0 975400 -9.2440019 -9.2440019 0.10218558 0.14131877 0.15843303 0.0068049605 -9.2440019 0 975500 -9.2440023 -9.2440023 0.044809038 0.031512226 0.027443096 0.075471792 -9.2440023 0 975600 -9.2440026 -9.2440026 0.070599428 -0.018231671 0.018221673 0.21180828 -9.2440026 0 975700 -9.2440028 -9.2440028 -0.0021656831 0.039672201 -0.013750985 -0.032418265 -9.2440028 0 975800 -9.2440028 -9.2440028 -0.00046462138 -0.00070796578 -0.00057718128 -0.00010871708 -9.2440028 0 975900 -9.2440028 -9.2440028 -0.0017028771 -0.0016003559 -0.0013007403 -0.002207535 -9.2440028 0 976000 -9.2440028 -9.2440028 0.00023557992 0.00075634107 0.00034238044 -0.00039198175 -9.2440028 0 976016 -9.2440028 -9.2440028 -0.00082298721 1.5542704e-05 -0.0017290912 -0.00075541316 -9.2440028 0 Loop time of 2.18421 on 1 procs for 728 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24371058877 -9.24400279562 -9.24400279562 Force two-norm initial, final = 0.0675056 5.02656e-06 Force max component initial, final = 0.0657777 4.59424e-06 Final line search alpha, max atom move = 1 4.59424e-06 Iterations, force evaluations = 728 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0801 | 2.0801 | 2.0801 | 0.0 | 95.24 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.94 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 0.91 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.03 Other | | 0.06277 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976016 -9.2409548 -9.2409548 6.4083171 -1.6448527 0.28924853 20.580555 -9.2409548 0 976100 -9.2411499 -9.2411499 -0.014158599 0.079676515 0.042097162 -0.16424948 -9.2411499 0 976200 -9.2411519 -9.2411519 0.045116505 0.018035667 0.065056548 0.052257299 -9.2411519 0 976300 -9.2411519 -9.2411519 0.0046289443 -0.027396571 0.015369773 0.02591363 -9.2411519 0 976400 -9.2411519 -9.2411519 0.00098136548 0.001181811 0.001921017 -0.00015873159 -9.2411519 0 976435 -9.2411519 -9.2411519 5.1078636e-05 -0.00019241709 4.6070565e-05 0.00029958244 -9.2411519 0 Loop time of 1.00927 on 1 procs for 419 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24095479064 -9.24115190323 -9.24115190323 Force two-norm initial, final = 0.055964 1.37038e-06 Force max component initial, final = 0.0546849 7.96027e-07 Final line search alpha, max atom move = 1 7.96027e-07 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93056 | 0.93056 | 0.93056 | 0.0 | 92.20 Neigh | 0.0066791 | 0.0066791 | 0.0066791 | 0.0 | 0.66 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 2.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.04 Other | | 0.04736 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976435 -9.2388873 -9.2388873 4.8110446 -1.3287304 0.22252751 15.539337 -9.2388873 0 976500 -9.2389995 -9.2389995 -0.16417589 0.57379177 0.04666362 -1.1129831 -9.2389995 0 976600 -9.2390012 -9.2390012 -0.17423965 -0.17800634 -0.21168125 -0.13303135 -9.2390012 0 976700 -9.2390012 -9.2390012 -0.021085785 -0.05630274 0.010835493 -0.017790108 -9.2390012 0 976800 -9.2390013 -9.2390013 0.0004980713 -0.0049250534 -0.0029168808 0.0093361482 -9.2390013 0 976900 -9.2390013 -9.2390013 -0.0017951069 -0.0042538314 -0.00097454968 -0.00015693971 -9.2390013 0 977000 -9.2390013 -9.2390013 -0.0030117361 6.7811637e-05 -0.0051973297 -0.0039056903 -9.2390013 0 977100 -9.2390013 -9.2390013 7.8398797e-05 0.00028606795 3.2812982e-06 -5.415286e-05 -9.2390013 0 977200 -9.2390013 -9.2390013 -3.1497681e-06 -2.0717317e-06 8.1440423e-07 -8.1919769e-06 -9.2390013 0 977223 -9.2390013 -9.2390013 -6.5457443e-06 5.5912461e-06 -1.2002839e-05 -1.322564e-05 -9.2390013 0 Loop time of 1.86022 on 1 procs for 788 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 = -9.23888730293 -9.23900127896 -9.23900127896 Force two-norm initial, final = 0.0422752 5.32921e-08 Force max component initial, final = 0.0413022 3.51527e-08 Final line search alpha, max atom move = 1 3.51527e-08 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7647 | 1.7647 | 1.7647 | 0.0 | 94.86 Neigh | 0.0039697 | 0.0039697 | 0.0039697 | 0.0 | 0.21 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 1.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.04 Other | | 0.0691 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977223 -9.2374656 -9.2374656 3.2902925 -0.94805988 0.14839143 10.670546 -9.2374656 0 977300 -9.2375195 -9.2375195 -0.6972994 -0.82542768 -0.42631648 -0.84015405 -9.2375195 0 977400 -9.2375202 -9.2375202 0.0034696114 -0.044976199 0.053451311 0.0019337227 -9.2375202 0 977500 -9.2375202 -9.2375202 0.013679322 0.0055066256 0.019663995 0.015867347 -9.2375202 0 977600 -9.2375202 -9.2375202 -0.00067941254 -0.0015542846 -0.00073676836 0.00025281535 -9.2375202 0 977700 -9.2375202 -9.2375202 -6.7042458e-05 -3.5909653e-05 -1.1755053e-05 -0.00015346267 -9.2375202 0 977800 -9.2375202 -9.2375202 1.5176502e-06 7.8161926e-06 1.0552646e-06 -4.3185067e-06 -9.2375202 0 977835 -9.2375202 -9.2375202 4.09655e-07 2.8034735e-06 -9.2582189e-07 -6.4868658e-07 -9.2375202 0 Loop time of 2.36014 on 1 procs for 612 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 = -9.23746561623 -9.23752021785 -9.23752021785 Force two-norm initial, final = 0.029038 8.06236e-09 Force max component initial, final = 0.0283679 7.4544e-09 Final line search alpha, max atom move = 1 7.4544e-09 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.258 | 2.258 | 2.258 | 0.0 | 95.67 Neigh | 0.0028737 | 0.0028737 | 0.0028737 | 0.0 | 0.12 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.08086 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977835 -9.2366682 -9.2366682 1.8378472 -0.53372849 0.072906058 5.974364 -9.2366682 0 977900 -9.2366854 -9.2366854 -0.063839022 -0.082694585 0.050262901 -0.15908538 -9.2366854 0 978000 -9.2366856 -9.2366856 0.0093839968 0.011581507 0.0090362058 0.0075342774 -9.2366856 0 978100 -9.2366856 -9.2366856 -0.0026090806 -0.00033736899 -0.015400806 0.0079109334 -9.2366856 0 978200 -9.2366856 -9.2366856 0.00016730065 0.0010348839 0.00044016008 -0.00097314208 -9.2366856 0 978300 -9.2366856 -9.2366856 6.5453696e-05 -6.4515348e-05 0.00025776386 3.1125804e-06 -9.2366856 0 978324 -9.2366856 -9.2366856 0.00075412567 0.00096882012 0.00041961048 0.0008739464 -9.2366856 0 Loop time of 1.81446 on 1 procs for 489 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23666815563 -9.23668556368 -9.23668556368 Force two-norm initial, final = 0.0162589 4.44907e-06 Force max component initial, final = 0.0158856 2.5763e-06 Final line search alpha, max atom move = 1 2.5763e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7069 | 1.7069 | 1.7069 | 0.0 | 94.07 Neigh | 0.0032051 | 0.0032051 | 0.0032051 | 0.0 | 0.18 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 2.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.03 Other | | 0.0661 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 978324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978324 -9.2364826 -9.2364826 0.44138309 -0.10820392 -0.0015372144 1.4338904 -9.2364826 0 978400 -9.2364836 -9.2364836 0.017420099 0.03325324 0.00075996443 0.018247093 -9.2364836 0 978500 -9.2364836 -9.2364836 -0.0012720428 -0.0018529029 0.00060951314 -0.0025727387 -9.2364836 0 978600 -9.2364836 -9.2364836 0.0013395522 0.00055237483 0.0012114584 0.0022548233 -9.2364836 0 978679 -9.2364836 -9.2364836 -6.7797472e-08 -3.9270497e-07 1.3999766e-07 4.9314894e-08 -9.2364836 0 Loop time of 1.19073 on 1 procs for 355 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23648256189 -9.23648358433 -9.23648358433 Force two-norm initial, final = 0.00389796 6.88808e-08 Force max component initial, final = 0.003813 1.49569e-08 Final line search alpha, max atom move = 0.5 7.47843e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092065 | 0.0092065 | 0.0092065 | 0.0 | 0.77 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.03 Other | | 0.04652 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978679 -9.2369063 -9.2369063 -0.91561932 0.30615674 -0.075173848 -2.9778409 -9.2369063 0 978700 -9.2369103 -9.2369103 0.035061013 -0.068824974 0.020724796 0.15328322 -9.2369103 0 978800 -9.2369107 -9.2369107 0.010643907 0.055265955 -0.10182969 0.078495453 -9.2369107 0 978900 -9.2369108 -9.2369108 -0.018429658 -0.030775082 -0.031441323 0.0069274311 -9.2369108 0 979000 -9.2369108 -9.2369108 -0.0050575493 -0.006752221 -0.0035689069 -0.0048515201 -9.2369108 0 979100 -9.2369108 -9.2369108 -0.0001645142 -0.0008732415 -7.1603738e-05 0.00045130264 -9.2369108 0 979200 -9.2369108 -9.2369108 -4.8991022e-06 -9.7408186e-06 -5.4187999e-06 4.6231179e-07 -9.2369108 0 979300 -9.2369108 -9.2369108 -4.7044874e-08 -7.5455393e-08 -4.2973254e-08 -2.2705975e-08 -9.2369108 0 979386 -9.2369108 -9.2369108 -2.7211721e-10 -9.0089701e-11 -2.5276972e-10 -4.7349221e-10 -9.2369108 0 Loop time of 2.49945 on 1 procs for 707 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 = -9.23690629531 -9.23691077441 -9.23691077441 Force two-norm initial, final = 0.00811577 2.72149e-12 Force max component initial, final = 0.00791886 1.25914e-12 Final line search alpha, max atom move = 0.5 6.29569e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3192 | 2.3192 | 2.3192 | 0.0 | 92.79 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Comm | 0.043632 | 0.043632 | 0.043632 | 0.0 | 1.75 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.03 Other | | 0.1348 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979386 -9.2379467 -9.2379467 -2.2448272 0.69490483 -0.14600661 -7.2833797 -9.2379467 0 979400 -9.2379686 -9.2379686 -0.12172822 -0.36657414 -0.092400935 0.093790419 -9.2379686 0 979500 -9.2379736 -9.2379736 -0.1102013 -0.11504491 -0.13789634 -0.077662659 -9.2379736 0 979600 -9.2379739 -9.2379739 -0.01033497 -0.044713815 -0.0378844 0.051593306 -9.2379739 0 979700 -9.237974 -9.237974 0.068972028 0.079286506 0.059831723 0.067797855 -9.237974 0 979800 -9.237974 -9.237974 0.00063892345 0.0033199329 -0.0018935549 0.00049039242 -9.237974 0 979900 -9.237974 -9.237974 0.00099035757 -0.00031066531 0.0022382358 0.0010435022 -9.237974 0 980000 -9.237974 -9.237974 -0.00092721875 -0.00094120658 -0.0010278283 -0.00081262141 -9.237974 0 980100 -9.237974 -9.237974 -4.3498425e-05 -0.00018162488 -9.587226e-05 0.00014700187 -9.237974 0 980164 -9.237974 -9.237974 -5.7624443e-05 -7.3589726e-05 -1.6293203e-05 -8.2990401e-05 -9.237974 0 Loop time of 1.89648 on 1 procs for 778 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23794669942 -9.23797401983 -9.23797401983 Force two-norm initial, final = 0.0198342 5.08645e-07 Force max component initial, final = 0.0193675 2.20682e-07 Final line search alpha, max atom move = 1 2.20682e-07 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 95.21 Neigh | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.08 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 1.09 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.04 Other | | 0.06777 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980164 -9.2396207 -9.2396207 -3.5595167 1.0399497 -0.21336379 -11.505136 -9.2396207 0 980200 -9.2396841 -9.2396841 0.20857491 1.1053052 0.11930662 -0.59888705 -9.2396841 0 980300 -9.2396892 -9.2396892 0.40048233 0.30346326 0.77346148 0.12452226 -9.2396892 0 980400 -9.2396901 -9.2396901 -0.0053619707 -0.025409791 -0.052191718 0.061515597 -9.2396901 0 980500 -9.2396902 -9.2396902 -0.0044931828 0.056041233 0.030610064 -0.10013085 -9.2396902 0 980600 -9.2396902 -9.2396902 -0.0050685425 -0.0060750637 0.00064208301 -0.0097726469 -9.2396902 0 980700 -9.2396902 -9.2396902 -0.00064016153 -0.0024738877 -0.0028393224 0.0033927255 -9.2396902 0 980800 -9.2396902 -9.2396902 -0.00010302244 0.00021352229 -0.00016183007 -0.00036075955 -9.2396902 0 980862 -9.2396902 -9.2396902 -0.00047982924 8.6852573e-05 -0.00099677295 -0.00052956733 -9.2396902 0 Loop time of 1.93378 on 1 procs for 698 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 = -9.23962067881 -9.23969022002 -9.23969022002 Force two-norm initial, final = 0.0313159 3.02956e-06 Force max component initial, final = 0.0305901 2.6498e-06 Final line search alpha, max atom move = 1 2.6498e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 91.66 Neigh | 0.023363 | 0.023363 | 0.023363 | 0.0 | 1.21 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 0.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.04 Other | | 0.118 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 980862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980862 -9.2419537 -9.2419537 -4.8696606 1.3231281 -0.27600771 -15.656102 -9.2419537 0 980900 -9.2420792 -9.2420792 -0.31046239 -0.069926017 -0.74564392 -0.11581725 -9.2420792 0 981000 -9.2420851 -9.2420851 -0.03560205 -0.047306437 -0.0099173323 -0.04958238 -9.2420851 0 981100 -9.2420852 -9.2420852 0.0047776359 0.016145303 -0.0049425577 0.0031301624 -9.2420852 0 981200 -9.2420852 -9.2420852 0.0031989403 0.0010899241 -0.00057491396 0.0090818108 -9.2420852 0 981300 -9.2420852 -9.2420852 -0.00078539847 -0.00048337495 -3.9298164e-05 -0.0018335223 -9.2420852 0 981400 -9.2420852 -9.2420852 9.434799e-05 0.00011419072 0.00018185876 -1.300552e-05 -9.2420852 0 Loop time of 1.18966 on 1 procs for 538 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 = -9.24195371432 -9.24208516047 -9.24208516047 Force two-norm initial, final = 0.0425924 5.80877e-07 Force max component initial, final = 0.0416191 4.83329e-07 Final line search alpha, max atom move = 1 4.83329e-07 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 94.43 Neigh | 0.0048139 | 0.0048139 | 0.0048139 | 0.0 | 0.40 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 1.32 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.04 Other | | 0.04525 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 981400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981400 -9.2449777 -9.2449777 -6.1787564 1.5223889 -0.32659603 -19.732062 -9.2449777 0 981500 -9.2451905 -9.2451905 0.04531113 0.053926632 0.15706566 -0.075058896 -9.2451905 0 981600 -9.245191 -9.245191 -0.06337706 -0.040092227 -0.16143204 0.011393083 -9.245191 0 981700 -9.2451911 -9.2451911 0.00036548966 -0.0030976593 0.0042473572 -5.3228979e-05 -9.2451911 0 981800 -9.2451911 -9.2451911 0.0064280711 0.0035112338 0.0097758923 0.0059970872 -9.2451911 0 981900 -9.2451911 -9.2451911 -0.00022143001 0.00016962038 -0.0008766184 4.2707996e-05 -9.2451911 0 982000 -9.2451911 -9.2451911 -1.4396711e-05 -6.4686221e-05 3.8794559e-05 -1.729847e-05 -9.2451911 0 982100 -9.2451911 -9.2451911 0.00010107345 0.00014570763 5.5608354e-05 0.00010190437 -9.2451911 0 982104 -9.2451911 -9.2451911 6.7714457e-06 1.3946973e-05 1.2207537e-06 5.1466105e-06 -9.2451911 0 Loop time of 1.65178 on 1 procs for 704 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2449777406 -9.24519105195 -9.24519105195 Force two-norm initial, final = 0.053649 1.03779e-07 Force max component initial, final = 0.0524409 3.7053e-08 Final line search alpha, max atom move = 0.5 1.85265e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5703 | 1.5703 | 1.5703 | 0.0 | 95.07 Neigh | 0.0031707 | 0.0031707 | 0.0031707 | 0.0 | 0.19 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 1.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.05898 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982104 -9.2487598 -9.2487598 -6.8869469 2.4061232 -0.25296337 -22.814 -9.2487598 0 982200 -9.2490581 -9.2490581 0.0055101269 0.044581878 0.065376076 -0.093427573 -9.2490581 0 982300 -9.2490623 -9.2490623 -0.035206083 -0.13699442 0.057966526 -0.026590351 -9.2490623 0 982400 -9.2490624 -9.2490624 -0.0015190033 -0.0031673538 -0.0012704581 -0.00011919786 -9.2490624 0 982500 -9.2490624 -9.2490624 0.00037042615 0.00015261492 1.2796719e-06 0.00095738387 -9.2490624 0 982521 -9.2490624 -9.2490624 0.00029953409 0.00038195459 0.0004600536 5.6594094e-05 -9.2490624 0 Loop time of 0.994458 on 1 procs for 417 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24875984908 -9.24906236616 -9.24906236616 Force two-norm initial, final = 0.0622469 1.64467e-06 Force max component initial, final = 0.060612 1.22187e-06 Final line search alpha, max atom move = 1 1.22187e-06 Iterations, force evaluations = 417 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93224 | 0.93224 | 0.93224 | 0.0 | 93.74 Neigh | 0.0089648 | 0.0089648 | 0.0089648 | 0.0 | 0.90 Comm | 0.011983 | 0.011983 | 0.011983 | 0.0 | 1.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.04 Other | | 0.04077 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 982521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982521 -9.2532809 -9.2532809 -8.7784371 1.522802 -0.37081422 -27.487299 -9.2532809 0 982600 -9.2536971 -9.2536971 -0.97064642 -0.57547325 -0.51113174 -1.8253343 -9.2536971 0 982700 -9.2537122 -9.2537122 -0.94045804 -0.9092635 -1.0561578 -0.85595278 -9.2537122 0 982800 -9.2537138 -9.2537138 -0.12724331 -0.12276163 -0.13774224 -0.12122606 -9.2537138 0 982900 -9.253714 -9.253714 0.0079407097 -0.046505162 0.054619827 0.015707464 -9.253714 0 983000 -9.253714 -9.253714 -0.047782725 -0.09829148 -0.036326692 -0.0087300026 -9.253714 0 983100 -9.2537141 -9.2537141 -0.02135229 -0.046873023 0.012595691 -0.029779538 -9.2537141 0 983200 -9.2537141 -9.2537141 0.018244143 0.028135428 0.0097661069 0.016830895 -9.2537141 0 983300 -9.2537141 -9.2537141 -0.0030931613 -0.0061291767 -0.0030348167 -0.00011549038 -9.2537141 0 983400 -9.2537141 -9.2537141 -0.0022592215 -0.0021567735 -0.0011915498 -0.0034293412 -9.2537141 0 983500 -9.2537141 -9.2537141 -7.8764344e-06 8.0901466e-05 5.9949826e-06 -0.00011052575 -9.2537141 0 983538 -9.2537141 -9.2537141 1.8440287e-05 1.0629456e-05 1.6217434e-05 2.8473972e-05 -9.2537141 0 Loop time of 2.7184 on 1 procs for 1017 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25328089928 -9.2537140941 -9.2537140941 Force two-norm initial, final = 0.0746237 9.15568e-08 Force max component initial, final = 0.0730011 7.56222e-08 Final line search alpha, max atom move = 1 7.56222e-08 Iterations, force evaluations = 1017 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5406 | 2.5406 | 2.5406 | 0.0 | 93.46 Neigh | 0.036137 | 0.036137 | 0.036137 | 0.0 | 1.33 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 1.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.04 Other | | 0.1124 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 983538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983538 -9.2585884 -9.2585884 -9.0757611 2.7872127 -0.090533536 -29.923963 -9.2585884 0 983600 -9.2591255 -9.2591255 -0.083420768 -0.38522756 -0.037225883 0.17219114 -9.2591255 0 983700 -9.2591403 -9.2591403 -0.13543496 -0.078721839 -0.20221078 -0.12537225 -9.2591403 0 983800 -9.2591404 -9.2591404 0.012836381 0.11177094 0.011788764 -0.085050561 -9.2591404 0 983900 -9.2591404 -9.2591404 -0.0021132959 0.00017330124 -0.0017152083 -0.0047979807 -9.2591404 0 984000 -9.2591404 -9.2591404 -0.0092766693 -0.015458276 -0.0082409838 -0.0041307484 -9.2591404 0 984100 -9.2591404 -9.2591404 -1.5370161e-05 -2.9927835e-05 -3.798445e-05 2.1801803e-05 -9.2591404 0 984200 -9.2591404 -9.2591404 2.665488e-05 3.5833954e-05 -3.9243885e-05 8.3374571e-05 -9.2591404 0 984265 -9.2591404 -9.2591404 -1.1005881e-07 2.4199542e-07 4.3778743e-07 -1.0099593e-06 -9.2591404 0 Loop time of 1.67516 on 1 procs for 727 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25858842556 -9.25914043179 -9.25914043179 Force two-norm initial, final = 0.0815265 1.02021e-08 Force max component initial, final = 0.0794364 2.6811e-09 Final line search alpha, max atom move = 0.5 1.34055e-09 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 94.63 Neigh | 0.011658 | 0.011658 | 0.011658 | 0.0 | 0.70 Comm | 0.019278 | 0.019278 | 0.019278 | 0.0 | 1.15 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.05822 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 984265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984265 -9.26472 -9.26472 -10.874903 0.82904219 -0.18045151 -33.273298 -9.26472 0 984300 -9.2653646 -9.2653646 -0.40457423 -0.46645202 -0.51366135 -0.23360933 -9.2653646 0 984400 -9.2653976 -9.2653976 -0.3270374 -0.13568145 -0.33206525 -0.51336551 -9.2653976 0 984500 -9.2653989 -9.2653989 -0.086554283 -0.11330799 -0.23700987 0.090655015 -9.2653989 0 984600 -9.265399 -9.265399 0.072142364 0.12179381 0.066148583 0.028484703 -9.265399 0 984700 -9.2653992 -9.2653992 -0.074593474 -0.11290495 -0.088521815 -0.022353657 -9.2653992 0 984800 -9.2653992 -9.2653992 -0.00017285473 -0.00023713928 -0.00023429945 -4.7125456e-05 -9.2653992 0 984900 -9.2653992 -9.2653992 -6.1164297e-05 -0.00022414191 -5.5506582e-05 9.6155597e-05 -9.2653992 0 984904 -9.2653992 -9.2653992 -0.00015983817 -7.8472483e-05 -0.00011601577 -0.00028502626 -9.2653992 0 Loop time of 1.46761 on 1 procs for 639 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26472004244 -9.26539918254 -9.26539918254 Force two-norm initial, final = 0.0902924 8.43732e-07 Force max component initial, final = 0.0882816 7.56265e-07 Final line search alpha, max atom move = 1 7.56265e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 93.64 Neigh | 0.011651 | 0.011651 | 0.011651 | 0.0 | 0.79 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 1.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.06421 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 984904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984904 -9.2714974 -9.2714974 -12.628463 -1.0240355 -0.035526811 -36.825828 -9.2714974 0 985000 -9.2722878 -9.2722878 -0.49091853 0.17986193 -0.36955771 -1.2830598 -9.2722878 0 985100 -9.2723015 -9.2723015 0.16769721 1.944655 -1.0932953 -0.34826802 -9.2723015 0 985200 -9.272307 -9.272307 0.018506108 -0.069870751 0.05939401 0.065995066 -9.272307 0 985300 -9.2723071 -9.2723071 -0.039029455 -0.056550353 -0.055360544 -0.005177469 -9.2723071 0 985400 -9.2723071 -9.2723071 -0.0040595156 -0.0044966681 -0.0032197902 -0.0044620885 -9.2723071 0 985500 -9.2723071 -9.2723071 -4.4011258e-07 7.398229e-06 1.8677161e-05 -2.7395728e-05 -9.2723071 0 985600 -9.2723071 -9.2723071 3.022618e-06 5.3204591e-06 6.5735125e-06 -2.8261177e-06 -9.2723071 0 985615 -9.2723071 -9.2723071 -1.0039204e-09 2.4763132e-07 -4.0230044e-07 1.5165736e-07 -9.2723071 0 Loop time of 1.65277 on 1 procs for 711 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27149739557 -9.2723070873 -9.2723070873 Force two-norm initial, final = 0.0997837 1.66319e-09 Force max component initial, final = 0.0976544 1.06623e-09 Final line search alpha, max atom move = 0.5 5.33117e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 93.98 Neigh | 0.023304 | 0.023304 | 0.023304 | 0.0 | 1.41 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 1.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.04 Other | | 0.0566 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 985615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985615 -9.2786805 -9.2786805 -12.961817 -2.3726392 -0.013780253 -36.499032 -9.2786805 0 985700 -9.2794985 -9.2794985 0.62584807 -1.5134245 3.6378296 -0.24686095 -9.2794985 0 985800 -9.2795071 -9.2795071 0.014499295 0.075366224 -0.012622596 -0.019245742 -9.2795071 0 985900 -9.2795072 -9.2795072 0.0037247331 0.0059824965 0.00091318633 0.0042785163 -9.2795072 0 986000 -9.2795072 -9.2795072 0.0010549469 0.00092140029 0.00063998739 0.001603453 -9.2795072 0 986100 -9.2795072 -9.2795072 0.00077654369 0.00072844235 -0.00085643945 0.0024576282 -9.2795072 0 986200 -9.2795072 -9.2795072 4.9686774e-06 -2.3340968e-06 -5.810653e-06 2.3050782e-05 -9.2795072 0 986300 -9.2795072 -9.2795072 5.4645178e-06 1.1162662e-08 6.8806763e-06 9.5017143e-06 -9.2795072 0 986398 -9.2795072 -9.2795072 -2.4132541e-06 -1.0617554e-06 -4.6448543e-07 -5.7135214e-06 -9.2795072 0 Loop time of 1.9743 on 1 procs for 783 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27868047519 -9.27950724294 -9.27950724294 Force two-norm initial, final = 0.0991469 1.5682e-08 Force max component initial, final = 0.0967298 1.51428e-08 Final line search alpha, max atom move = 1 1.51428e-08 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.836 | 1.836 | 1.836 | 0.0 | 92.99 Neigh | 0.027162 | 0.027162 | 0.027162 | 0.0 | 1.38 Comm | 0.036411 | 0.036411 | 0.036411 | 0.0 | 1.84 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.07388 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 986398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986398 -9.285669 -9.285669 -11.449237 -2.0986506 1.5333305 -33.78239 -9.285669 0 986400 -9.2857011 -9.2857011 -3.7174277 -5.0842514 -5.3936426 -0.67438916 -9.2857011 0 986500 -9.286375 -9.286375 -0.13145153 0.82541621 -1.1106502 -0.10912057 -9.286375 0 986600 -9.2863838 -9.2863838 0.062542971 0.093645959 0.110491 -0.016508046 -9.2863838 0 986700 -9.2863847 -9.2863847 0.045537903 -0.010888942 0.081030331 0.06647232 -9.2863847 0 986800 -9.286385 -9.286385 0.023362692 0.019403003 0.03628557 0.014399502 -9.286385 0 986900 -9.286385 -9.286385 -0.017224728 -0.01382834 -0.024878873 -0.012966971 -9.286385 0 987000 -9.286385 -9.286385 0.008181978 0.0065782377 0.010581566 0.0073861302 -9.286385 0 987068 -9.286385 -9.286385 7.5628589e-05 6.8720023e-05 7.6989824e-05 8.1175921e-05 -9.286385 0 Loop time of 1.62431 on 1 procs for 670 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28566899882 -9.28638499667 -9.28638499667 Force two-norm initial, final = 0.0918564 3.7017e-07 Force max component initial, final = 0.0894775 2.15028e-07 Final line search alpha, max atom move = 1 2.15028e-07 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 94.28 Neigh | 0.01387 | 0.01387 | 0.01387 | 0.0 | 0.85 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 1.19 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.04 Other | | 0.05888 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 987068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987068 -9.2916131 -9.2916131 -9.880092 -4.4377429 2.6795114 -27.882044 -9.2916131 0 987100 -9.2920572 -9.2920572 -2.9389761 -3.8795819 -1.8123536 -3.1249929 -9.2920572 0 987200 -9.2920944 -9.2920944 -0.62623993 -0.76940937 -0.61449716 -0.49481327 -9.2920944 0 987300 -9.2920993 -9.2920993 -0.15564984 -0.14716107 -0.20357457 -0.11621389 -9.2920993 0 987400 -9.2920997 -9.2920997 0.077751366 0.1217146 0.14963789 -0.038098383 -9.2920997 0 987500 -9.2920998 -9.2920998 -0.021083928 -0.0099554584 -0.029496283 -0.023800041 -9.2920998 0 987600 -9.2920998 -9.2920998 -0.0041203587 -0.0019525879 -0.0048004233 -0.0056080649 -9.2920998 0 987700 -9.2920998 -9.2920998 -8.7736987e-05 8.2246712e-05 -0.0001574573 -0.00018800037 -9.2920998 0 987760 -9.2920998 -9.2920998 -6.7757907e-05 -8.2953476e-05 -2.5056755e-05 -9.5263491e-05 -9.2920998 0 Loop time of 1.69375 on 1 procs for 692 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 = -9.29161311381 -9.29209981328 -9.29209981328 Force two-norm initial, final = 0.0768523 3.49266e-07 Force max component initial, final = 0.0738125 2.52216e-07 Final line search alpha, max atom move = 1 2.52216e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 94.60 Neigh | 0.0079312 | 0.0079312 | 0.0079312 | 0.0 | 0.47 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 1.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.06283 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 987760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987760 -9.2955698 -9.2955698 -6.5394736 -5.9433344 4.3180011 -17.993088 -9.2955698 0 987800 -9.295763 -9.295763 -1.0889595 -1.467326 -0.93543963 -0.86411297 -9.295763 0 987900 -9.2957887 -9.2957887 0.39910089 0.43166099 0.46757047 0.29807121 -9.2957887 0 988000 -9.2957896 -9.2957896 0.072210849 -0.044430307 0.10120411 0.15985874 -9.2957896 0 988100 -9.2957898 -9.2957898 -0.02062232 -0.033461065 0.013156343 -0.041562238 -9.2957898 0 988200 -9.2957898 -9.2957898 0.051467661 0.014554877 0.029429427 0.11041868 -9.2957898 0 988300 -9.2957898 -9.2957898 0.005044886 0.0070156417 0.0036334242 0.004485592 -9.2957898 0 988400 -9.2957898 -9.2957898 0.0091077155 0.0047995977 0.015217036 0.0073065126 -9.2957898 0 988471 -9.2957898 -9.2957898 2.6938384e-07 -3.176223e-06 2.2786012e-05 -1.8801638e-05 -9.2957898 0 Loop time of 1.80397 on 1 procs for 711 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29556984638 -9.29578980546 -9.29578980546 Force two-norm initial, final = 0.052537 1.53078e-07 Force max component initial, final = 0.047614 6.02723e-08 Final line search alpha, max atom move = 0.5 3.01362e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 94.95 Neigh | 0.0039396 | 0.0039396 | 0.0039396 | 0.0 | 0.22 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 1.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.06609 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 988471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988471 -9.2969067 -9.2969067 -2.150589 -7.0150971 6.0608886 -5.4975585 -9.2969067 0 988500 -9.2969258 -9.2969258 0.17607467 0.19525962 0.27131836 0.061646027 -9.2969258 0 988600 -9.2969271 -9.2969271 -0.0007563288 -0.0043225547 0.013732865 -0.011679297 -9.2969271 0 988700 -9.2969271 -9.2969271 0.0018809428 0.003976499 0.0017832962 -0.00011696668 -9.2969271 0 988775 -9.2969271 -9.2969271 -1.7514292e-05 -3.1793338e-05 -2.2634192e-05 1.8846543e-06 -9.2969271 0 Loop time of 0.717655 on 1 procs for 304 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29690666475 -9.2969271171 -9.2969271171 Force two-norm initial, final = 0.0287037 1.22112e-07 Force max component initial, final = 0.0185583 8.41156e-08 Final line search alpha, max atom move = 1 8.41156e-08 Iterations, force evaluations = 304 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67812 | 0.67812 | 0.67812 | 0.0 | 94.49 Neigh | 0.0031669 | 0.0031669 | 0.0031669 | 0.0 | 0.44 Comm | 0.0086765 | 0.0086765 | 0.0086765 | 0.0 | 1.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.06 Other | | 0.02723 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 988775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988775 -9.2956484 -9.2956484 2.2913946 -7.3512766 7.3612882 6.8641721 -9.2956484 0 988800 -9.2956771 -9.2956771 -0.10288407 -0.20655466 -0.056482541 -0.045615005 -9.2956771 0 988900 -9.2956789 -9.2956789 5.6749235e-05 0.0093695676 -0.0080569212 -0.0011423987 -9.2956789 0 989000 -9.2956789 -9.2956789 0.005695293 0.0067716819 0.0035271063 0.0067870907 -9.2956789 0 989100 -9.2956789 -9.2956789 -0.0062195349 -0.0061680416 -0.022230831 0.0097402676 -9.2956789 0 989200 -9.2956789 -9.2956789 0.0013562126 0.0013357163 0.0013824602 0.0013504614 -9.2956789 0 989300 -9.2956789 -9.2956789 0.00052469214 0.00062172662 0.00057948653 0.00037286327 -9.2956789 0 989400 -9.2956789 -9.2956789 0.00028861737 0.00077854298 8.5753616e-06 7.8733784e-05 -9.2956789 0 989500 -9.2956789 -9.2956789 0.0001701051 0.000333292 4.3236621e-05 0.00013378669 -9.2956789 0 989521 -9.2956789 -9.2956789 -2.0934304e-06 4.8187761e-06 7.7748774e-06 -1.8873945e-05 -9.2956789 0 Loop time of 2.01649 on 1 procs for 746 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 = -9.29564843168 -9.29567892561 -9.29567892561 Force two-norm initial, final = 0.03323 8.57978e-08 Force max component initial, final = 0.0194727 4.99252e-08 Final line search alpha, max atom move = 1 4.99252e-08 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 95.18 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 1.59 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.06365 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989521 -9.2926156 -9.2926156 5.9505063 -6.2280492 7.8911918 16.188376 -9.2926156 0 989600 -9.2927579 -9.2927579 -0.15408992 -0.17852066 -0.027961879 -0.25578723 -9.2927579 0 989700 -9.29276 -9.29276 -0.0025516969 -0.046863924 0.14284951 -0.10364067 -9.29276 0 989800 -9.2927602 -9.2927602 -0.0067200613 -0.028204985 -0.034574183 0.042618984 -9.2927602 0 989900 -9.2927602 -9.2927602 -0.018084661 -0.0079293577 -0.01909761 -0.027227017 -9.2927602 0 990000 -9.2927602 -9.2927602 -0.00043083482 -9.2793012e-05 -0.00083194844 -0.000367763 -9.2927602 0 990100 -9.2927602 -9.2927602 -0.00023451729 6.3109811e-05 -0.00030133935 -0.00046532234 -9.2927602 0 990200 -9.2927602 -9.2927602 -8.1968693e-06 3.0861088e-05 -4.1879377e-05 -1.357232e-05 -9.2927602 0 990227 -9.2927602 -9.2927602 -5.1638904e-08 -6.5898236e-08 -4.3487582e-08 -4.5530894e-08 -9.2927602 0 Loop time of 1.90978 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2926155701 -9.29276024994 -9.29276024994 Force two-norm initial, final = 0.0513439 2.12804e-08 Force max component initial, final = 0.0428263 4.44699e-09 Final line search alpha, max atom move = 0.5 2.22349e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 95.58 Neigh | 0.0054991 | 0.0054991 | 0.0054991 | 0.0 | 0.29 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 0.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.05937 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990227 -9.2887921 -9.2887921 7.4059176 -6.374984 7.6331903 20.959547 -9.2887921 0 990300 -9.2890412 -9.2890412 -0.01682975 0.017158616 -0.052664387 -0.014983478 -9.2890412 0 990400 -9.2890434 -9.2890434 -0.077162832 0.0094069284 -0.011608544 -0.22928688 -9.2890434 0 990500 -9.2890436 -9.2890436 -0.0199178 -0.014998043 0.001427621 -0.046182977 -9.2890436 0 990600 -9.2890438 -9.2890438 0.077814186 0.18597579 0.044492088 0.0029746773 -9.2890438 0 990700 -9.2890438 -9.2890438 -0.00051329817 -0.0018511015 0.0051727519 -0.004861545 -9.2890438 0 990800 -9.2890438 -9.2890438 -0.0030706019 0.0017197966 -0.0044397588 -0.0064918435 -9.2890438 0 990900 -9.2890438 -9.2890438 -0.005692767 -0.0085623301 -0.0057163119 -0.0027996591 -9.2890438 0 991000 -9.2890438 -9.2890438 3.6579688e-05 -0.00038202169 -0.00013450591 0.00062626667 -9.2890438 0 991100 -9.2890438 -9.2890438 -0.00077278759 -0.00028071551 -0.00056725509 -0.0014703922 -9.2890438 0 991200 -9.2890438 -9.2890438 0.00047007048 0.00056838272 0.00051337748 0.00032845125 -9.2890438 0 991300 -9.2890438 -9.2890438 -0.00011131583 -1.928998e-05 4.6690995e-05 -0.00036134851 -9.2890438 0 991352 -9.2890438 -9.2890438 -4.3171238e-06 -1.3921749e-05 -1.0405677e-05 1.1376054e-05 -9.2890438 0 Loop time of 2.22783 on 1 procs for 1125 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 = -9.28879207156 -9.28904377036 -9.28904377036 Force two-norm initial, final = 0.0626503 6.21731e-08 Force max component initial, final = 0.0554599 3.68553e-08 Final line search alpha, max atom move = 0.5 1.84277e-08 Iterations, force evaluations = 1125 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1083 | 2.1083 | 2.1083 | 0.0 | 94.64 Neigh | 0.0031703 | 0.0031703 | 0.0031703 | 0.0 | 0.14 Comm | 0.027989 | 0.027989 | 0.027989 | 0.0 | 1.26 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.04 Other | | 0.08719 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 991352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991352 -9.2849226 -9.2849226 7.7625283 -5.4112389 6.7944615 21.904362 -9.2849226 0 991400 -9.2851637 -9.2851637 -0.44009796 0.15866106 -2.1564113 0.67745642 -9.2851637 0 991500 -9.2851696 -9.2851696 0.074416761 0.12922459 -0.0016492193 0.09567491 -9.2851696 0 991600 -9.2851704 -9.2851704 0.19524222 0.19283139 0.097980434 0.29491483 -9.2851704 0 991700 -9.285171 -9.285171 0.052798089 -0.12344476 0.1837174 0.098121624 -9.285171 0 991800 -9.2851719 -9.2851719 -0.023738509 -0.003464887 -0.055137774 -0.012612866 -9.2851719 0 991900 -9.2851719 -9.2851719 -0.0044311706 -0.0085124104 0.0010311056 -0.005812207 -9.2851719 0 992000 -9.2851719 -9.2851719 1.4968901e-06 -1.8627278e-05 3.0270799e-05 -7.1528511e-06 -9.2851719 0 992006 -9.2851719 -9.2851719 9.1937169e-06 1.3096069e-05 4.7831098e-06 9.7019722e-06 -9.2851719 0 Loop time of 1.31385 on 1 procs for 654 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28492260532 -9.28517187203 -9.28517187203 Force two-norm initial, final = 0.0637037 5.08134e-08 Force max component initial, final = 0.057977 3.46775e-08 Final line search alpha, max atom move = 1 3.46775e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2394 | 1.2394 | 1.2394 | 0.0 | 94.33 Neigh | 0.0060873 | 0.0060873 | 0.0060873 | 0.0 | 0.46 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 1.27 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.05094 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 15 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992006 -9.2813769 -9.2813769 7.199915 -4.4188963 5.7138128 20.304829 -9.2813769 0 992100 -9.2815858 -9.2815858 -0.22041857 -0.3736393 -0.16338637 -0.12423005 -9.2815858 0 992200 -9.2815876 -9.2815876 -0.069947517 -0.081802026 -0.13835312 0.0103126 -9.2815876 0 992300 -9.2815884 -9.2815884 -0.058876129 -0.0064636454 -0.09287163 -0.077293111 -9.2815884 0 992400 -9.2815889 -9.2815889 -0.10821011 -0.14197321 0.049747904 -0.23240503 -9.2815889 0 992500 -9.2815889 -9.2815889 -0.0022841845 0.00066255108 -0.00034629897 -0.0071688057 -9.2815889 0 992600 -9.2815889 -9.2815889 -0.0012563516 -0.00038644815 -0.0032238214 -0.00015878525 -9.2815889 0 992700 -9.2815889 -9.2815889 -0.00028768647 -0.00041766386 -0.00050880613 6.3410581e-05 -9.2815889 0 992731 -9.2815889 -9.2815889 0.00040123109 2.5835319e-05 0.00020360355 0.0009742544 -9.2815889 0 Loop time of 1.62584 on 1 procs for 725 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28137686701 -9.28158891429 -9.28158891429 Force two-norm initial, final = 0.0582901 2.63967e-06 Force max component initial, final = 0.0537584 2.5793e-06 Final line search alpha, max atom move = 1 2.5793e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 95.01 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.23 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 1.15 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.05 Other | | 0.05784 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992731 -9.2784183 -9.2784183 5.7431693 -3.9673262 4.2198867 16.976947 -9.2784183 0 992800 -9.2785641 -9.2785641 0.46868222 0.75916715 1.166483 -0.51960353 -9.2785641 0 992900 -9.2785662 -9.2785662 -0.028303147 0.047909258 -0.087053405 -0.045765293 -9.2785662 0 993000 -9.2785663 -9.2785663 -0.015360601 0.010365033 -0.05347088 -0.002975957 -9.2785663 0 993100 -9.2785663 -9.2785663 -0.0012182661 -0.0020187773 -0.0024657111 0.00082969018 -9.2785663 0 993200 -9.2785663 -9.2785663 -0.00059405375 -0.00074505395 -0.00067893487 -0.00035817244 -9.2785663 0 993300 -9.2785663 -9.2785663 1.1623206e-06 0.00030744405 0.00010628746 -0.00041024454 -9.2785663 0 993400 -9.2785663 -9.2785663 7.2795868e-06 6.5477252e-06 8.272586e-06 7.0184492e-06 -9.2785663 0 993409 -9.2785663 -9.2785663 -1.8197482e-06 -2.3567663e-06 -2.8654678e-06 -2.3701049e-07 -9.2785663 0 Loop time of 1.46356 on 1 procs for 678 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 = -9.27841827779 -9.27856634241 -9.27856634241 Force two-norm initial, final = 0.0485207 1.2157e-08 Force max component initial, final = 0.0449597 7.58996e-09 Final line search alpha, max atom move = 1 7.58996e-09 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 94.50 Neigh | 0.0051382 | 0.0051382 | 0.0051382 | 0.0 | 0.35 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 1.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.05672 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993409 -9.2761673 -9.2761673 4.2912907 -2.6280323 2.6085693 12.893335 -9.2761673 0 993500 -9.2762513 -9.2762513 -0.21418829 0.67000628 -0.68399145 -0.62857969 -9.2762513 0 993600 -9.2762529 -9.2762529 0.012517562 0.0087846433 -0.013193159 0.0419612 -9.2762529 0 993700 -9.2762529 -9.2762529 0.0019474231 0.020501474 -0.010152482 -0.0045067233 -9.2762529 0 993800 -9.2762529 -9.2762529 -0.0025237853 -0.0052334138 -0.0004485989 -0.0018893433 -9.2762529 0 993886 -9.2762529 -9.2762529 -0.0011117 -0.00045470279 -0.0017850076 -0.0010953896 -9.2762529 0 Loop time of 1.00343 on 1 procs for 477 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27616727768 -9.27625292983 -9.27625292983 Force two-norm initial, final = 0.0363047 5.69849e-06 Force max component initial, final = 0.0341527 4.72899e-06 Final line search alpha, max atom move = 1 4.72899e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94631 | 0.94631 | 0.94631 | 0.0 | 94.31 Neigh | 0.0050619 | 0.0050619 | 0.0050619 | 0.0 | 0.50 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.28 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.03871 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993886 -9.274679 -9.274679 3.3252457 -1.1401241 2.4871354 8.6287258 -9.274679 0 993900 -9.2747099 -9.2747099 -0.1791696 0.80330914 -0.58544418 -0.75537375 -9.2747099 0 994000 -9.2747169 -9.2747169 -0.1987123 -0.20993003 -0.18921766 -0.1969892 -9.2747169 0 994100 -9.2747173 -9.2747173 0.052463561 -0.02072685 0.10816275 0.069954785 -9.2747173 0 994200 -9.2747174 -9.2747174 -0.050325088 -0.081311798 0.055696491 -0.12535996 -9.2747174 0 994300 -9.2747176 -9.2747176 0.044794326 0.047723647 0.034974407 0.051684925 -9.2747176 0 994400 -9.2747176 -9.2747176 0.0048396612 0.0024070779 -0.0026068323 0.014718738 -9.2747176 0 994500 -9.2747176 -9.2747176 0.0015524322 -0.00010416387 -0.0012766892 0.0060381496 -9.2747176 0 994600 -9.2747176 -9.2747176 0.00026714564 -0.0015534689 0.0020117549 0.000343151 -9.2747176 0 994686 -9.2747176 -9.2747176 -4.3844186e-06 1.1562682e-06 -1.9724652e-05 5.4151282e-06 -9.2747176 0 Loop time of 1.61652 on 1 procs for 800 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 = -9.2746790025 -9.27471761923 -9.27471761923 Force two-norm initial, final = 0.0244861 7.9414e-08 Force max component initial, final = 0.0228602 5.22626e-08 Final line search alpha, max atom move = 0.5 2.61313e-08 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 94.49 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 0.29 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 1.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.06332 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994686 -9.2739763 -9.2739763 2.005082 -0.057399721 1.3293706 4.7432752 -9.2739763 0 994700 -9.2739845 -9.2739845 -0.31578981 -1.0604915 1.3555025 -1.2423804 -9.2739845 0 994800 -9.2739861 -9.2739861 -0.055804146 0.022970814 -0.15763021 -0.032753045 -9.2739861 0 994900 -9.2739861 -9.2739861 0.0022814205 -0.0006309368 -0.0028849229 0.010360121 -9.2739861 0 995000 -9.2739861 -9.2739861 -0.0001499583 -0.00035776163 -0.00027224317 0.0001801299 -9.2739861 0 995051 -9.2739861 -9.2739861 -7.725151e-07 3.8600169e-06 1.9223377e-06 -8.0998999e-06 -9.2739861 0 Loop time of 0.694205 on 1 procs for 365 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27397631676 -9.2739861315 -9.2739861315 Force two-norm initial, final = 0.013258 1.64525e-07 Force max component initial, final = 0.0125681 3.41584e-08 Final line search alpha, max atom move = 0.5 1.70792e-08 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65665 | 0.65665 | 0.65665 | 0.0 | 94.59 Neigh | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.22 Comm | 0.0088108 | 0.0088108 | 0.0088108 | 0.0 | 1.27 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Other | | 0.02687 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995051 -9.2741113 -9.2741113 -0.89967262 -0.2361239 -0.76337516 -1.6995188 -9.2741113 0 995100 -9.2741122 -9.2741122 -0.014615625 -0.046359571 0.0027867669 -0.00027407174 -9.2741122 0 995200 -9.2741122 -9.2741122 -0.0012639551 -0.00054019752 -0.0016873946 -0.0015642732 -9.2741122 0 995300 -9.2741122 -9.2741122 -1.5917199e-05 0.00047515169 0.00050919338 -0.0010320967 -9.2741122 0 995400 -9.2741122 -9.2741122 0.00057338827 0.00055206195 0.00051219675 0.0006559061 -9.2741122 0 995406 -9.2741122 -9.2741122 5.5534244e-08 -1.9982263e-07 2.3359171e-07 1.3283364e-07 -9.2741122 0 Loop time of 0.732338 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 = -9.27411127877 -9.27411223286 -9.27411223286 Force two-norm initial, final = 0.00501504 1.17901e-07 Force max component initial, final = 0.00450349 2.11917e-08 Final line search alpha, max atom move = 0.5 1.05959e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6944 | 0.6944 | 0.6944 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090227 | 0.0090227 | 0.0090227 | 0.0 | 1.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Other | | 0.02853 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995406 -9.2750187 -9.2750187 -1.839856 1.0111371 -1.2302518 -5.3004532 -9.2750187 0 995500 -9.2750339 -9.2750339 -0.01018357 0.050814439 -0.090454613 0.0090894638 -9.2750339 0 995600 -9.2750341 -9.2750341 0.0011681389 0.0099138743 -0.0003873466 -0.006022111 -9.2750341 0 995700 -9.2750341 -9.2750341 0.004391613 -0.0012612389 0.007519045 0.0069170329 -9.2750341 0 995800 -9.2750341 -9.2750341 0.0016438058 0.0017748775 0.0017704415 0.0013860985 -9.2750341 0 995900 -9.2750341 -9.2750341 0.0010676612 -0.0012275919 0.00092024832 0.003510327 -9.2750341 0 995921 -9.2750341 -9.2750341 -0.00043493496 -0.00037995804 -0.00014535362 -0.00077949321 -9.2750341 0 Loop time of 1.02371 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27501867391 -9.27503414905 -9.27503414905 Force two-norm initial, final = 0.0149796 2.55381e-06 Force max component initial, final = 0.014045 2.0655e-06 Final line search alpha, max atom move = 1 2.0655e-06 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96898 | 0.96898 | 0.96898 | 0.0 | 94.65 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.17 Comm | 0.012635 | 0.012635 | 0.012635 | 0.0 | 1.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.05 Other | | 0.03976 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995921 -9.2767027 -9.2767027 -3.3356795 1.5353738 -2.0074532 -9.534959 -9.2767027 0 996000 -9.2767521 -9.2767521 -0.055085406 0.31399785 0.122383 -0.60163707 -9.2767521 0 996100 -9.2767535 -9.2767535 0.059659387 0.14563063 0.10151714 -0.068169601 -9.2767535 0 996200 -9.2767536 -9.2767536 0.056404819 0.06661564 0.074043368 0.02855545 -9.2767536 0 996300 -9.2767537 -9.2767537 -0.029756419 -0.077297046 0.067405391 -0.079377602 -9.2767537 0 996400 -9.2767538 -9.2767538 -0.011406525 -0.022905585 -0.0067937203 -0.0045202695 -9.2767538 0 996422 -9.2767538 -9.2767538 0.0006949252 0.0008534421 -3.8872427e-05 0.0012702059 -9.2767538 0 Loop time of 0.981721 on 1 procs for 501 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27670273875 -9.27675375542 -9.27675375542 Force two-norm initial, final = 0.026709 4.52378e-06 Force max component initial, final = 0.0252636 3.36555e-06 Final line search alpha, max atom move = 1 3.36555e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92616 | 0.92616 | 0.92616 | 0.0 | 94.34 Neigh | 0.0037894 | 0.0037894 | 0.0037894 | 0.0 | 0.39 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 1.27 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.03875 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 996422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996422 -9.2791218 -9.2791218 -4.3811759 3.1647148 -3.0489746 -13.259268 -9.2791218 0 996500 -9.2792229 -9.2792229 0.11266754 0.072412504 0.051349359 0.21424075 -9.2792229 0 996600 -9.2792234 -9.2792234 0.017608457 -0.039783113 -0.03772878 0.13033726 -9.2792234 0 996700 -9.2792235 -9.2792235 -0.014299494 -0.023701513 -0.018920913 -0.00027605629 -9.2792235 0 996800 -9.2792235 -9.2792235 -0.033578177 -0.00086894894 -0.065144888 -0.034720695 -9.2792235 0 996900 -9.2792235 -9.2792235 -0.00047650128 -9.8886663e-05 -0.00090652515 -0.00042409204 -9.2792235 0 997000 -9.2792235 -9.2792235 -0.0038294913 -0.00315546 -0.0030127062 -0.0053203079 -9.2792235 0 997086 -9.2792235 -9.2792235 -0.00022094022 -0.00022280873 -0.00053560667 9.5594725e-05 -9.2792235 0 Loop time of 1.40525 on 1 procs for 664 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 = -9.27912175805 -9.27922350156 -9.27922350156 Force two-norm initial, final = 0.037795 1.59473e-06 Force max component initial, final = 0.0351264 1.41869e-06 Final line search alpha, max atom move = 1 1.41869e-06 Iterations, force evaluations = 664 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3274 | 1.3274 | 1.3274 | 0.0 | 94.46 Neigh | 0.0050464 | 0.0050464 | 0.0050464 | 0.0 | 0.36 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 1.33 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.04 Other | | 0.05344 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997086 -9.2822278 -9.2822278 -4.9257478 4.7192416 -3.844086 -15.652399 -9.2822278 0 997100 -9.2823529 -9.2823529 1.5327056 0.4955155 2.6238352 1.4787662 -9.2823529 0 997200 -9.2823787 -9.2823787 0.41294133 0.69658269 0.16762092 0.37462037 -9.2823787 0 997300 -9.2823791 -9.2823791 0.0028885063 0.013306926 -0.013925721 0.0092843142 -9.2823791 0 997400 -9.2823792 -9.2823792 0.0012579336 -0.0080756667 0.0028725847 0.008976883 -9.2823792 0 997500 -9.2823792 -9.2823792 0.00014324078 0.0012160005 -0.0022407966 0.0014545185 -9.2823792 0 997546 -9.2823792 -9.2823792 -0.00026050207 7.2707329e-05 -0.00036696988 -0.00048724365 -9.2823792 0 Loop time of 0.928896 on 1 procs for 460 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 = -9.28222784805 -9.28237916374 -9.28237916374 Force two-norm initial, final = 0.0454824 1.88715e-06 Force max component initial, final = 0.0414582 1.29062e-06 Final line search alpha, max atom move = 1 1.29062e-06 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87546 | 0.87546 | 0.87546 | 0.0 | 94.25 Neigh | 0.0049465 | 0.0049465 | 0.0049465 | 0.0 | 0.53 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 1.28 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.04 Other | | 0.03613 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997546 -9.2858117 -9.2858117 -7.2590455 3.2163726 -5.3297318 -19.663777 -9.2858117 0 997600 -9.2860257 -9.2860257 1.2752509 1.472386 2.8317659 -0.47839924 -9.2860257 0 997700 -9.2860325 -9.2860325 -0.039736483 0.083715037 -0.099690406 -0.10323408 -9.2860325 0 997800 -9.2860328 -9.2860328 0.11865352 0.11924613 0.21310311 0.023611335 -9.2860328 0 997900 -9.2860328 -9.2860328 0.00076010057 0.00018007449 0.00084455672 0.0012556705 -9.2860328 0 998000 -9.2860328 -9.2860328 0.0023587517 0.0026484552 0.0050314705 -0.00060367061 -9.2860328 0 998044 -9.2860328 -9.2860328 2.7271978e-05 2.8754072e-05 0.00013142117 -7.8359306e-05 -9.2860328 0 Loop time of 1.1608 on 1 procs for 498 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28581167831 -9.28603282118 -9.28603282118 Force two-norm initial, final = 0.0557439 5.63566e-07 Force max component initial, final = 0.052072 3.47935e-07 Final line search alpha, max atom move = 1 3.47935e-07 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 93.36 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 1.91 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 1.15 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.04098 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 998044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998044 -9.2896501 -9.2896501 -6.8806177 5.0485083 -6.1952053 -19.495156 -9.2896501 0 998100 -9.2898767 -9.2898767 -0.373048 -0.26617038 -0.62643343 -0.2265402 -9.2898767 0 998200 -9.2898781 -9.2898781 -0.28091157 -0.21814334 -0.1746436 -0.44994777 -9.2898781 0 998300 -9.2898787 -9.2898787 -0.031726409 -0.28652661 -0.075114213 0.26646159 -9.2898787 0 998400 -9.2898795 -9.2898795 -0.64634575 -1.050136 -0.25922882 -0.62967237 -9.2898795 0 998500 -9.2898805 -9.2898805 -0.00021014846 -0.0019080681 0.001997387 -0.00071976425 -9.2898805 0 998600 -9.2898805 -9.2898805 -0.00020543223 0.004263882 -0.0025503808 -0.0023297979 -9.2898805 0 998700 -9.2898805 -9.2898805 -5.2139858e-05 -0.0003557656 -0.00036065886 0.00056000489 -9.2898805 0 998740 -9.2898805 -9.2898805 5.2474729e-06 2.8552509e-05 -1.5711188e-09 -1.2808519e-05 -9.2898805 0 Loop time of 1.77514 on 1 procs for 696 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28965008542 -9.28988054469 -9.28988054469 Force two-norm initial, final = 0.0569497 2.0253e-07 Force max component initial, final = 0.0516102 7.55556e-08 Final line search alpha, max atom move = 0.5 3.77778e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 95.26 Neigh | 0.0084977 | 0.0084977 | 0.0084977 | 0.0 | 0.48 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 1.06 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.05605 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 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 : 998740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998740 -9.2931562 -9.2931562 -7.1105635 4.8253267 -7.6282204 -18.528797 -9.2931562 0 998800 -9.2933547 -9.2933547 0.17037262 0.085077703 0.215169 0.21087116 -9.2933547 0 998900 -9.2933581 -9.2933581 0.0011787628 0.0046805894 -0.0099633383 0.0088190373 -9.2933581 0 999000 -9.2933581 -9.2933581 0.00019633776 -0.0012727555 -0.00065335323 0.002515122 -9.2933581 0 999100 -9.2933581 -9.2933581 8.1027632e-05 8.6716184e-05 7.4900806e-05 8.1465905e-05 -9.2933581 0 999137 -9.2933581 -9.2933581 1.5371439e-06 7.3024183e-07 2.3874363e-06 1.4937535e-06 -9.2933581 0 Loop time of 0.881336 on 1 procs for 397 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 = -9.29315622496 -9.29335813054 -9.29335813054 Force two-norm initial, final = 0.0555776 1.48857e-08 Force max component initial, final = 0.0490383 6.31771e-09 Final line search alpha, max atom move = 0.5 3.15886e-09 Iterations, force evaluations = 397 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82652 | 0.82652 | 0.82652 | 0.0 | 93.78 Neigh | 0.0093012 | 0.0093012 | 0.0093012 | 0.0 | 1.06 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.27 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.04 Other | | 0.03386 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 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 : 999137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999137 -9.2956624 -9.2956624 -4.2338889 6.6208787 -7.1297042 -12.192841 -9.2956624 0 999200 -9.2957543 -9.2957543 -0.088490782 -0.061758413 -0.039335418 -0.16437851 -9.2957543 0 999300 -9.2957549 -9.2957549 -0.055161285 -0.024094 -0.0711235 -0.070266355 -9.2957549 0 999400 -9.2957551 -9.2957551 -0.056452448 -0.064541904 -0.079422326 -0.025393114 -9.2957551 0 999500 -9.2957555 -9.2957555 -0.11195433 -0.3904907 -0.0024355483 0.057063254 -9.2957555 0 999600 -9.2957557 -9.2957557 -0.019980255 -0.057731958 -0.019606079 0.01739727 -9.2957557 0 999700 -9.2957557 -9.2957557 -0.0027641208 -0.0066825741 -0.00086064475 -0.00074914342 -9.2957557 0 999708 -9.2957557 -9.2957557 -0.00027933055 -0.0003471832 0.00029744502 -0.00078825347 -9.2957557 0 Loop time of 1.24205 on 1 procs for 571 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 = -9.29566242872 -9.29575566484 -9.29575566484 Force two-norm initial, final = 0.0419155 2.96739e-06 Force max component initial, final = 0.0322607 2.08573e-06 Final line search alpha, max atom move = 1 2.08573e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 94.54 Neigh | 0.0036554 | 0.0036554 | 0.0036554 | 0.0 | 0.29 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 1.23 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.04 Other | | 0.04823 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999708 -9.2961903 -9.2961903 -0.091149221 7.3727144 -5.9954907 -1.6506714 -9.2961903 0 999800 -9.2961962 -9.2961962 0.012123527 0.0071368386 0.010379154 0.018854589 -9.2961962 0 999900 -9.2961962 -9.2961962 0.0028592181 0.0024877487 0.0042230261 0.0018668795 -9.2961962 0 1000000 -9.2961962 -9.2961962 0.00099726339 0.0010224725 0.0013564393 0.00061287838 -9.2961962 0 1000012 -9.2961962 -9.2961962 0.00018589743 0.00016572008 -8.0716584e-05 0.0004726888 -9.2961962 0 Loop time of 1.33514 on 1 procs for 304 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29619033567 -9.29619618807 -9.29619618807 Force two-norm initial, final = 0.0255528 1.46559e-06 Force max component initial, final = 0.0195041 1.25051e-06 Final line search alpha, max atom move = 1 1.25051e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032609 | 0.032609 | 0.032609 | 0.0 | 2.44 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Other | | 0.08138 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000012 -9.2940762 -9.2940762 4.0293328 7.0613069 -5.7606725 10.787364 -9.2940762 0 1000100 -9.2941432 -9.2941432 0.080025811 0.12081384 0.029896243 0.089367348 -9.2941432 0 1000200 -9.2941433 -9.2941433 0.0059444845 -0.016221363 0.012084609 0.021970207 -9.2941433 0 1000300 -9.2941433 -9.2941433 0.0020618703 0.0036242739 0.0012567693 0.0013045675 -9.2941433 0 1000355 -9.2941433 -9.2941433 -0.00017215646 0.00036007211 -0.0010892011 0.00021265966 -9.2941433 0 Loop time of 1.09112 on 1 procs for 343 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2940761734 -9.29414326117 -9.29414326117 Force two-norm initial, final = 0.0379187 3.63987e-06 Force max component initial, final = 0.0285372 2.88227e-06 Final line search alpha, max atom move = 1 2.88227e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99663 | 0.99663 | 0.99663 | 0.0 | 91.34 Neigh | 0.012333 | 0.012333 | 0.012333 | 0.0 | 1.13 Comm | 0.0095551 | 0.0095551 | 0.0095551 | 0.0 | 0.88 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.03 Other | | 0.07219 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1000355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000355 -9.2893714 -9.2893714 8.9684084 6.4450444 -4.4859008 24.946082 -9.2893714 0 1000400 -9.2896862 -9.2896862 0.18045815 0.33594523 0.19663972 0.0087895179 -9.2896862 0 1000500 -9.2896999 -9.2896999 -0.0037319379 0.10295784 0.14570187 -0.25985552 -9.2896999 0 1000600 -9.2897003 -9.2897003 -0.0017437396 -0.017122326 -0.031249999 0.043141107 -9.2897003 0 1000700 -9.2897003 -9.2897003 -0.0044426217 -0.012027861 -0.043568182 0.042268178 -9.2897003 0 1000800 -9.2897004 -9.2897004 -0.0084156094 -0.0036612042 -0.017059733 -0.0045258912 -9.2897004 0 1000900 -9.2897004 -9.2897004 0.00012387659 0.00091337582 0.00013934207 -0.00068108812 -9.2897004 0 1001000 -9.2897004 -9.2897004 0.00058162544 9.8560823e-05 0.00097626812 0.00067004737 -9.2897004 0 1001055 -9.2897004 -9.2897004 -0.00057249722 -0.00081839445 -0.00067444326 -0.00022465396 -9.2897004 0 Loop time of 1.63563 on 1 procs for 700 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 = -9.28937144901 -9.28970035827 -9.28970035827 Force two-norm initial, final = 0.0707995 2.89661e-06 Force max component initial, final = 0.0660025 2.16593e-06 Final line search alpha, max atom move = 1 2.16593e-06 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 94.61 Neigh | 0.0058398 | 0.0058398 | 0.0058398 | 0.0 | 0.36 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 1.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.06173 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001055 -9.2829123 -9.2829123 12.500885 3.922089 -2.7925841 36.373149 -9.2829123 0 1001100 -9.2835362 -9.2835362 1.2559493 1.2257745 3.6867079 -1.1446345 -9.2835362 0 1001200 -9.2835681 -9.2835681 0.1086546 0.33541628 0.042925883 -0.05237837 -9.2835681 0 1001300 -9.2835703 -9.2835703 0.17555056 -0.13705377 0.1076457 0.55605976 -9.2835703 0 1001400 -9.2835714 -9.2835714 0.025315424 0.029002898 -0.13190259 0.17884596 -9.2835714 0 1001500 -9.2835719 -9.2835719 -0.035141474 -0.02135982 -0.065091771 -0.01897283 -9.2835719 0 1001600 -9.2835719 -9.2835719 0.0042662284 0.008553324 0.01221766 -0.0079722984 -9.2835719 0 1001700 -9.2835719 -9.2835719 0.0060186269 -0.0055053876 0.0041616316 0.019399637 -9.2835719 0 1001800 -9.2835719 -9.2835719 0.00057258096 0.0011298584 6.850739e-06 0.00058103373 -9.2835719 0 1001900 -9.2835719 -9.2835719 0.00097555524 -0.00066645122 0.0023286244 0.0012644925 -9.2835719 0 1002000 -9.2835719 -9.2835719 2.2662038e-06 6.8509511e-07 2.9500788e-06 3.1634376e-06 -9.2835719 0 1002027 -9.2835719 -9.2835719 -2.204735e-05 -4.9172323e-05 5.5449808e-06 -2.2514707e-05 -9.2835719 0 Loop time of 2.59151 on 1 procs for 972 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28291234048 -9.28357190429 -9.28357190429 Force two-norm initial, final = 0.0994928 1.44409e-07 Force max component initial, final = 0.0962662 1.30208e-07 Final line search alpha, max atom move = 1 1.30208e-07 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4403 | 2.4403 | 2.4403 | 0.0 | 94.16 Neigh | 0.010402 | 0.010402 | 0.010402 | 0.0 | 0.40 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 1.06 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.1121 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1002027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002027 -9.2757213 -9.2757213 14.608207 2.055102 -1.4971208 43.26664 -9.2757213 0 1002100 -9.2765974 -9.2765974 0.072427623 -0.076880445 0.14248981 0.1516735 -9.2765974 0 1002200 -9.2766063 -9.2766063 -0.19230344 -0.10758075 -0.49534249 0.026012916 -9.2766063 0 1002300 -9.2766082 -9.2766082 -0.3542255 -0.5489894 -0.17000766 -0.34367944 -9.2766082 0 1002400 -9.2766108 -9.2766108 -0.010157201 -0.034479358 -0.035487483 0.039495237 -9.2766108 0 1002500 -9.2766111 -9.2766111 -0.11294551 -0.081213243 -0.095091355 -0.16253193 -9.2766111 0 1002600 -9.2766112 -9.2766112 -0.0076734355 -0.0023925163 0.0096567267 -0.030284517 -9.2766112 0 1002700 -9.2766112 -9.2766112 0.026794685 0.030626696 0.049942762 -0.00018540487 -9.2766112 0 1002800 -9.2766112 -9.2766112 -0.016240986 -0.0056196476 -0.031910616 -0.011192694 -9.2766112 0 1002900 -9.2766112 -9.2766112 -0.0056313504 -0.0060383922 -0.00060029477 -0.010255364 -9.2766112 0 1003000 -9.2766112 -9.2766112 0.0021180575 0.0034434111 0.00065153947 0.002259222 -9.2766112 0 1003100 -9.2766112 -9.2766112 0.0013475535 0.0030518689 0.00058352252 0.00040726898 -9.2766112 0 1003200 -9.2766112 -9.2766112 1.3128264e-05 2.7905749e-05 7.3399266e-06 4.1391181e-06 -9.2766112 0 1003226 -9.2766112 -9.2766112 9.0333267e-06 -4.8701701e-06 6.0425396e-06 2.5927611e-05 -9.2766112 0 Loop time of 2.84991 on 1 procs for 1199 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27572129129 -9.27661122414 -9.27661122414 Force two-norm initial, final = 0.117538 7.30944e-08 Force max component initial, final = 0.114562 6.86446e-08 Final line search alpha, max atom move = 1 6.86446e-08 Iterations, force evaluations = 1199 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6788 | 2.6788 | 2.6788 | 0.0 | 94.00 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 1.06 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 1.18 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.1059 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003226 -9.2686142 -9.2686142 15.996506 2.0812658 0.083340456 45.824911 -9.2686142 0 1003300 -9.2695692 -9.2695692 -0.073323169 0.18403758 -0.21265852 -0.19134856 -9.2695692 0 1003400 -9.2695807 -9.2695807 0.035113734 0.2283564 -0.058877929 -0.064137271 -9.2695807 0 1003500 -9.2695812 -9.2695812 -0.017346238 -0.071577045 0.062670587 -0.043132256 -9.2695812 0 1003600 -9.2695813 -9.2695813 0.059964582 0.20467817 -0.10251529 0.077730866 -9.2695813 0 1003700 -9.2695814 -9.2695814 -0.042232345 -0.023641164 -0.033238264 -0.069817608 -9.2695814 0 1003800 -9.2695814 -9.2695814 0.0020237769 0.0031484359 0.0021171549 0.00080573991 -9.2695814 0 1003834 -9.2695814 -9.2695814 1.4436633e-05 -0.00032821192 0.00043024567 -5.8723855e-05 -9.2695814 0 Loop time of 1.59495 on 1 procs for 608 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26861417611 -9.26958139051 -9.26958139051 Force two-norm initial, final = 0.124377 1.55567e-06 Force max component initial, final = 0.121399 1.14042e-06 Final line search alpha, max atom move = 1 1.14042e-06 Iterations, force evaluations = 608 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 93.66 Neigh | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.99 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 1.13 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.04 Other | | 0.06662 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1003834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003834 -9.2620651 -9.2620651 14.954383 0.47950958 0.039350552 44.344289 -9.2620651 0 1003900 -9.2629357 -9.2629357 0.45340387 0.61906327 1.2808921 -0.53974378 -9.2629357 0 1004000 -9.2629574 -9.2629574 -0.33117521 -0.24520063 -0.39792479 -0.35040021 -9.2629574 0 1004100 -9.262961 -9.262961 0.018389968 -0.041005655 0.11872911 -0.022553548 -9.262961 0 1004200 -9.2629613 -9.2629613 -0.053277034 -0.0044057855 -0.0097973137 -0.145628 -9.2629613 0 1004300 -9.2629613 -9.2629613 -0.013527622 -0.047816666 -0.031654511 0.038888311 -9.2629613 0 1004400 -9.2629613 -9.2629613 0.00010836198 -5.1924272e-05 0.00016021707 0.00021679316 -9.2629613 0 1004500 -9.2629613 -9.2629613 8.2940223e-05 0.00024486954 0.00022489733 -0.0002209462 -9.2629613 0 1004540 -9.2629613 -9.2629613 -1.0130806e-07 3.312413e-06 -3.5727108e-06 -4.3626392e-08 -9.2629613 0 Loop time of 1.7982 on 1 procs for 706 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26206513459 -9.26296129413 -9.26296129413 Force two-norm initial, final = 0.120228 4.58562e-08 Force max component initial, final = 0.117547 9.7892e-09 Final line search alpha, max atom move = 0.5 4.8946e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 92.39 Neigh | 0.025894 | 0.025894 | 0.025894 | 0.0 | 1.44 Comm | 0.048774 | 0.048774 | 0.048774 | 0.0 | 2.71 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.06129 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1004540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004540 -9.2563181 -9.2563181 12.883022 -1.8623185 0.068945075 40.442439 -9.2563181 0 1004600 -9.2570414 -9.2570414 -0.14116779 -0.26307137 0.085727493 -0.24615949 -9.2570414 0 1004700 -9.2570572 -9.2570572 -0.07383007 -0.20746064 0.007406435 -0.021436009 -9.2570572 0 1004800 -9.2570574 -9.2570574 -0.019694055 0.11753217 -0.12393856 -0.052675773 -9.2570574 0 1004900 -9.2570577 -9.2570577 0.10776356 -0.21284357 0.18895042 0.34718384 -9.2570577 0 1005000 -9.2570578 -9.2570578 0.0042502199 0.010800597 -0.0057906906 0.0077407531 -9.2570578 0 1005100 -9.2570578 -9.2570578 0.00017267469 -0.00043662398 0.00087927185 7.5376198e-05 -9.2570578 0 1005150 -9.2570578 -9.2570578 4.4374306e-05 0.00013616484 3.2334556e-05 -3.5376474e-05 -9.2570578 0 Loop time of 1.72739 on 1 procs for 610 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25631811038 -9.25705780611 -9.25705780611 Force two-norm initial, final = 0.109747 6.99041e-07 Force max component initial, final = 0.107268 3.61386e-07 Final line search alpha, max atom move = 1 3.61386e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 94.69 Neigh | 0.0073004 | 0.0073004 | 0.0073004 | 0.0 | 0.42 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 0.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0134 | 0.0134 | 0.0134 | 0.0 | 0.78 Other | | 0.05386 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005150 -9.2584187 -9.2584187 -2.4384219 -0.018303718 1.1002134 -8.3971754 -9.2584187 0 1005200 -9.2584536 -9.2584536 -0.033897779 0.16135618 0.098660819 -0.36171034 -9.2584536 0 1005300 -9.2584558 -9.2584558 0.30041032 0.30344895 0.38862733 0.20915467 -9.2584558 0 1005400 -9.2584566 -9.2584566 -0.14666905 -0.15315074 -0.12095012 -0.16590629 -9.2584566 0 1005500 -9.2584567 -9.2584567 0.076775974 0.055848872 0.056817875 0.11766117 -9.2584567 0 1005600 -9.2584568 -9.2584568 -0.0055781915 -0.011484103 -0.01705485 0.011804379 -9.2584568 0 1005700 -9.2584568 -9.2584568 -8.3160181e-05 0.0002433624 0.00012949257 -0.00062233551 -9.2584568 0 1005800 -9.2584568 -9.2584568 2.2932257e-05 -7.1654033e-05 -2.878515e-05 0.00016923596 -9.2584568 0 1005864 -9.2584568 -9.2584568 2.3113124e-09 -2.7734162e-07 3.3809347e-07 -5.3817911e-08 -9.2584568 0 Loop time of 1.73578 on 1 procs for 714 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25841866341 -9.25845680092 -9.25845680092 Force two-norm initial, final = 0.0229491 1.1493e-08 Force max component initial, final = 0.0222842 1.82775e-09 Final line search alpha, max atom move = 0.5 9.13876e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6307 | 1.6307 | 1.6307 | 0.0 | 93.94 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 1.08 Comm | 0.020286 | 0.020286 | 0.020286 | 0.0 | 1.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.06526 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1005864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005864 -9.2527335 -9.2527335 11.495061 -1.8323045 0.57319094 35.744297 -9.2527335 0 1005900 -9.2532672 -9.2532672 0.16742784 0.15689084 0.22985783 0.11553486 -9.2532672 0 1006000 -9.2533131 -9.2533131 0.12912363 -0.18229202 0.10763615 0.46202674 -9.2533131 0 1006100 -9.2533138 -9.2533138 -0.069284353 -0.075979322 -0.086200413 -0.045673323 -9.2533138 0 1006200 -9.253314 -9.253314 -0.025570099 0.055645138 -0.066299959 -0.066055475 -9.253314 0 1006300 -9.253314 -9.253314 0.020642426 0.0046425814 0.016179639 0.041105057 -9.253314 0 1006400 -9.253314 -9.253314 -0.015815116 -0.0077391211 -0.035825814 -0.0038804124 -9.253314 0 1006500 -9.253314 -9.253314 -0.001882168 -0.0035434727 3.0851001e-05 -0.0021338822 -9.253314 0 1006568 -9.253314 -9.253314 -4.0633255e-05 -0.00010448607 2.7841903e-07 -1.7692114e-05 -9.253314 0 Loop time of 1.97273 on 1 procs for 704 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25273349108 -9.25331401638 -9.25331401638 Force two-norm initial, final = 0.0970271 9.27244e-07 Force max component initial, final = 0.0948448 2.774e-07 Final line search alpha, max atom move = 0.5 1.387e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 95.24 Neigh | 0.0073781 | 0.0073781 | 0.0073781 | 0.0 | 0.37 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 1.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Other | | 0.0653 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1006568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006568 -9.2484946 -9.2484946 9.803533 -1.9797766 0.56663727 30.823738 -9.2484946 0 1006600 -9.2489 -9.2489 0.17065183 0.07537726 0.66137191 -0.22479369 -9.2489 0 1006700 -9.2489281 -9.2489281 0.17103157 0.10074262 0.11884402 0.29350808 -9.2489281 0 1006800 -9.2489285 -9.2489285 -0.072217642 -0.026234805 -0.060442886 -0.12997523 -9.2489285 0 1006900 -9.2489286 -9.2489286 0.031848339 0.009980227 0.024064118 0.061500672 -9.2489286 0 1007000 -9.2489287 -9.2489287 -0.0036046018 0.027644916 -0.00052759496 -0.037931126 -9.2489287 0 1007100 -9.2489287 -9.2489287 -0.001840204 -0.0026781235 -0.0030220413 0.00017955289 -9.2489287 0 1007200 -9.2489287 -9.2489287 0.00028000699 0.0016035204 0.00018027217 -0.00094377162 -9.2489287 0 1007258 -9.2489287 -9.2489287 -6.9758901e-05 -0.00052988541 -4.282544e-05 0.00036343414 -9.2489287 0 Loop time of 1.76337 on 1 procs for 690 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24849464344 -9.24892866957 -9.24892866957 Force two-norm initial, final = 0.0837298 2.2041e-06 Force max component initial, final = 0.0818281 1.40737e-06 Final line search alpha, max atom move = 1 1.40737e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6745 | 1.6745 | 1.6745 | 0.0 | 94.96 Neigh | 0.0040145 | 0.0040145 | 0.0040145 | 0.0 | 0.23 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 1.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.06421 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007258 -9.245014 -9.245014 7.4575672 -2.4566506 0.10614166 24.72321 -9.245014 0 1007300 -9.245294 -9.245294 -1.7247991 -1.9745397 -5.8159954 2.6161379 -9.245294 0 1007400 -9.2453057 -9.2453057 0.018785967 0.026801764 -0.0044749448 0.034031081 -9.2453057 0 1007500 -9.2453058 -9.2453058 -0.010877251 -0.01314613 -0.008225347 -0.011260276 -9.2453058 0 1007600 -9.2453058 -9.2453058 0.0068300374 0.0034463796 0.0095410633 0.0075026694 -9.2453058 0 1007700 -9.2453058 -9.2453058 4.6025872e-05 7.6449828e-05 -0.00016269978 0.00022432757 -9.2453058 0 1007800 -9.2453058 -9.2453058 -2.0383816e-05 -3.5446985e-06 -4.5064941e-05 -1.2541808e-05 -9.2453058 0 1007832 -9.2453058 -9.2453058 2.9282929e-07 -2.0790631e-07 1.1704395e-06 -8.4045331e-08 -9.2453058 0 Loop time of 1.32563 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24501397147 -9.24530581161 -9.24530581161 Force two-norm initial, final = 0.0674078 5.35839e-09 Force max component initial, final = 0.0656611 3.10947e-09 Final line search alpha, max atom move = 1 3.10947e-09 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 94.11 Neigh | 0.0097539 | 0.0097539 | 0.0097539 | 0.0 | 0.74 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 1.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.05124 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1007832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007832 -9.2422403 -9.2422403 6.4206569 -1.6902588 0.39986391 20.552366 -9.2422403 0 1007900 -9.242436 -9.242436 0.56980898 0.72461518 0.24974371 0.73506806 -9.242436 0 1008000 -9.2424373 -9.2424373 -0.060300099 -0.097029167 -0.099847444 0.015976316 -9.2424373 0 1008100 -9.2424374 -9.2424374 -0.0072807886 -0.012676806 -0.011979605 0.0028140454 -9.2424374 0 1008200 -9.2424374 -9.2424374 0.00015195737 -5.8783031e-05 0.00024649768 0.00026815747 -9.2424374 0 Loop time of 1.65649 on 1 procs for 368 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24224033877 -9.24243736166 -9.24243736166 Force two-norm initial, final = 0.055902 1.17397e-06 Force max component initial, final = 0.0546026 7.1243e-07 Final line search alpha, max atom move = 1 7.1243e-07 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 93.90 Neigh | 0.0048676 | 0.0048676 | 0.0048676 | 0.0 | 0.29 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 1.60 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.02 Other | | 0.06928 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1008200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008200 -9.2401588 -9.2401588 4.8216565 -1.3600233 0.30323461 15.521758 -9.2401588 0 1008300 -9.2402675 -9.2402675 0.1717866 -0.13182314 0.24344419 0.40373876 -9.2402675 0 1008400 -9.2402715 -9.2402715 0.022282346 0.048783089 -0.088288021 0.10635197 -9.2402715 0 1008500 -9.2402722 -9.2402722 0.15352067 0.13045666 0.20711511 0.12299023 -9.2402722 0 1008600 -9.2402728 -9.2402728 0.00014822615 -0.036299063 0.034666431 0.0020773097 -9.2402728 0 1008700 -9.2402728 -9.2402728 -0.023746529 -0.034921385 -0.020661428 -0.015656773 -9.2402728 0 1008800 -9.2402728 -9.2402728 -0.0046757677 -0.0025410875 -0.0035968409 -0.0078893745 -9.2402728 0 1008900 -9.2402728 -9.2402728 -2.8243457e-05 -0.00026098603 0.00023218946 -5.5933801e-05 -9.2402728 0 1008971 -9.2402728 -9.2402728 -6.87146e-06 -2.8527814e-06 -1.231006e-05 -5.4515387e-06 -9.2402728 0 Loop time of 2.19219 on 1 procs for 771 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 = -9.24015881226 -9.24027278583 -9.24027278583 Force two-norm initial, final = 0.0422379 3.89474e-08 Force max component initial, final = 0.0412498 3.27214e-08 Final line search alpha, max atom move = 1 3.27214e-08 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0805 | 2.0805 | 2.0805 | 0.0 | 94.90 Neigh | 0.0044537 | 0.0044537 | 0.0044537 | 0.0 | 0.20 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 1.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.03 Other | | 0.06918 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008971 -9.2387288 -9.2387288 3.2950007 -0.96717432 0.20256126 10.649615 -9.2387288 0 1009000 -9.2387802 -9.2387802 -0.096874457 -0.023116918 -0.15931102 -0.10819543 -9.2387802 0 1009100 -9.2387833 -9.2387833 9.0105606e-05 -0.01170962 0.012368374 -0.00038843753 -9.2387833 0 1009200 -9.2387833 -9.2387833 -0.0028469837 0.0031173751 -0.0065768156 -0.0050815106 -9.2387833 0 1009300 -9.2387833 -9.2387833 0.00025308921 0.0003307646 -0.00077204593 0.001200549 -9.2387833 0 1009324 -9.2387833 -9.2387833 -1.7467237e-05 -0.00056102945 0.00017070403 0.0003379237 -9.2387833 0 Loop time of 0.905712 on 1 procs for 353 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23872881466 -9.23878331671 -9.23878331671 Force two-norm initial, final = 0.0289881 1.82452e-06 Force max component initial, final = 0.0283084 1.49156e-06 Final line search alpha, max atom move = 1 1.49156e-06 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85054 | 0.85054 | 0.85054 | 0.0 | 93.91 Neigh | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.24 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 2.42 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.04 Other | | 0.03065 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009324 -9.2379296 -9.2379296 1.834311 -0.54235068 0.10262548 5.9426583 -9.2379296 0 1009400 -9.2379466 -9.2379466 -0.030944675 -0.046703283 -0.082225478 0.036094737 -9.2379466 0 1009500 -9.2379468 -9.2379468 0.014398331 0.085773266 -0.0028891849 -0.039689088 -9.2379468 0 1009600 -9.2379468 -9.2379468 -0.0043694184 -0.0041876461 -0.019347348 0.010426739 -9.2379468 0 1009700 -9.2379468 -9.2379468 0.0022652521 0.0033537435 -0.00099210018 0.0044341131 -9.2379468 0 1009800 -9.2379468 -9.2379468 0.002130285 0.0001472755 0.0040040468 0.0022395328 -9.2379468 0 1009900 -9.2379468 -9.2379468 0.0015884704 0.0022420895 0.0011143692 0.0014089525 -9.2379468 0 1009936 -9.2379468 -9.2379468 -0.00060547914 -0.0015391234 0.00022122229 -0.00049853627 -9.2379468 0 Loop time of 1.55885 on 1 procs for 612 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23792956204 -9.23794682084 -9.23794682084 Force two-norm initial, final = 0.0161763 4.46953e-06 Force max component initial, final = 0.0157991 4.0923e-06 Final line search alpha, max atom move = 1 4.0923e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 94.50 Neigh | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.14 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 1.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.06688 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 1009936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009936 -9.2377491 -9.2377491 0.42721808 -0.10863676 0.0045067636 1.3857842 -9.2377491 0 1010000 -9.2377501 -9.2377501 -0.04926367 -0.079063316 -0.030417363 -0.03831033 -9.2377501 0 1010100 -9.2377501 -9.2377501 -0.013515253 -0.00049926025 -0.015075302 -0.024971198 -9.2377501 0 1010200 -9.2377501 -9.2377501 -0.00053264689 0.0013356543 -0.0011237738 -0.0018098211 -9.2377501 0 1010300 -9.2377501 -9.2377501 -1.9242911e-05 0.0011807818 -0.001147162 -9.134861e-05 -9.2377501 0 1010400 -9.2377501 -9.2377501 0.00015709373 0.00017481638 0.00022189358 7.457121e-05 -9.2377501 0 1010500 -9.2377501 -9.2377501 -1.6994053e-05 3.0339591e-06 -0.00013039169 7.637557e-05 -9.2377501 0 1010571 -9.2377501 -9.2377501 -1.5143979e-06 -6.8003783e-06 1.6508431e-06 6.0634164e-07 -9.2377501 0 Loop time of 2.21224 on 1 procs for 635 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23774912595 -9.23775008381 -9.23775008381 Force two-norm initial, final = 0.00376809 2.41169e-08 Force max component initial, final = 0.00368457 1.80815e-08 Final line search alpha, max atom move = 1 1.80815e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040159 | 0.040159 | 0.040159 | 0.0 | 1.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.03 Other | | 0.07819 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010571 -9.2381851 -9.2381851 -0.93785013 0.31777522 -0.091324148 -3.0400015 -9.2381851 0 1010600 -9.2381895 -9.2381895 0.0910142 0.045217164 0.2642512 -0.03642576 -9.2381895 0 1010700 -9.2381898 -9.2381898 -0.0010282758 0.0043399222 -0.0043292987 -0.003095451 -9.2381898 0 1010800 -9.2381898 -9.2381898 0.0073131888 0.01166369 0.012538693 -0.0022628171 -9.2381898 0 1010900 -9.2381898 -9.2381898 1.4319153e-05 -5.7730494e-05 0.00077179194 -0.00067110399 -9.2381898 0 1011000 -9.2381898 -9.2381898 0.0002658953 0.00029127294 0.00036944664 0.00013696633 -9.2381898 0 1011100 -9.2381898 -9.2381898 -1.6133467e-05 -1.7640077e-05 -1.8214686e-05 -1.2545637e-05 -9.2381898 0 1011200 -9.2381898 -9.2381898 1.906914e-07 -9.8477669e-08 -9.9616269e-10 6.7154802e-07 -9.2381898 0 1011201 -9.2381898 -9.2381898 5.1666336e-08 8.1162081e-08 7.3900842e-08 -6.3914168e-11 -9.2381898 0 Loop time of 2.09716 on 1 procs for 630 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 = -9.23818513052 -9.23818980553 -9.23818980553 Force two-norm initial, final = 0.00828744 3.84278e-10 Force max component initial, final = 0.00808303 2.1579e-10 Final line search alpha, max atom move = 1 2.1579e-10 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9993 | 1.9993 | 1.9993 | 0.0 | 95.33 Neigh | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.04 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 1.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.03 Other | | 0.06435 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011201 -9.2392449 -9.2392449 -2.2758631 0.71582249 -0.18402805 -7.3593837 -9.2392449 0 1011300 -9.2392724 -9.2392724 -0.18921458 -0.26263917 -0.39975052 0.094745939 -9.2392724 0 1011400 -9.2392728 -9.2392728 0.018171853 0.028800204 0.037999714 -0.01228436 -9.2392728 0 1011500 -9.2392728 -9.2392728 0.017071225 0.048406811 0.00065267195 0.0021541907 -9.2392728 0 1011600 -9.2392728 -9.2392728 0.0051508663 0.016887287 0.011721395 -0.013156083 -9.2392728 0 1011700 -9.2392728 -9.2392728 0.00012900794 0.00043321179 -0.00032389233 0.00027770437 -9.2392728 0 1011800 -9.2392728 -9.2392728 2.7705671e-05 1.7454045e-05 1.6062909e-05 4.9600058e-05 -9.2392728 0 Loop time of 1.49452 on 1 procs for 599 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23924486059 -9.23927280263 -9.23927280263 Force two-norm initial, final = 0.0200463 1.46268e-07 Force max component initial, final = 0.0195669 1.31874e-07 Final line search alpha, max atom move = 1 1.31874e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 95.35 Neigh | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.12 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 1.06 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.05121 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011800 -9.2409448 -9.2409448 -3.5977739 1.0703054 -0.27304394 -11.590583 -9.2409448 0 1011900 -9.2410155 -9.2410155 0.0064299033 0.023666835 -0.00024108623 -0.0041360386 -9.2410155 0 1012000 -9.2410155 -9.2410155 0.0025718051 0.001340261 0.0030275178 0.0033476365 -9.2410155 0 1012100 -9.2410155 -9.2410155 -5.8420829e-05 9.9660005e-05 -3.2160792e-05 -0.0002427617 -9.2410155 0 1012135 -9.2410155 -9.2410155 2.0390715e-05 7.4997764e-05 -0.00016186635 0.00014804073 -9.2410155 0 Loop time of 0.704595 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24094481677 -9.24101552482 -9.24101552482 Force two-norm initial, final = 0.0315566 7.29809e-07 Force max component initial, final = 0.030813 4.30241e-07 Final line search alpha, max atom move = 1 4.30241e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66503 | 0.66503 | 0.66503 | 0.0 | 94.39 Neigh | 0.00333 | 0.00333 | 0.00333 | 0.0 | 0.47 Comm | 0.008713 | 0.008713 | 0.008713 | 0.0 | 1.24 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.04 Other | | 0.02715 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012135 -9.2433095 -9.2433095 -4.9120202 1.3630869 -0.35667496 -15.742472 -9.2433095 0 1012200 -9.2434399 -9.2434399 -0.07004562 -0.30732755 -0.082132186 0.17932288 -9.2434399 0 1012300 -9.2434426 -9.2434426 -0.018023779 -0.051414304 -0.015914031 0.013256997 -9.2434426 0 1012400 -9.2434426 -9.2434426 -0.0018857565 -0.0011443134 -0.0069478909 0.0024349348 -9.2434426 0 1012500 -9.2434426 -9.2434426 9.396107e-05 4.2341549e-05 0.00010697901 0.00013256265 -9.2434426 0 1012528 -9.2434426 -9.2434426 -2.632718e-06 3.0101235e-06 -4.3099865e-06 -6.5982911e-06 -9.2434426 0 Loop time of 0.827843 on 1 procs for 393 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 = -9.24330947376 -9.24344264127 -9.24344264127 Force two-norm initial, final = 0.0428383 3.66241e-08 Force max component initial, final = 0.0418427 1.75379e-08 Final line search alpha, max atom move = 0.5 8.76895e-09 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78077 | 0.78077 | 0.78077 | 0.0 | 94.31 Neigh | 0.0052462 | 0.0052462 | 0.0052462 | 0.0 | 0.63 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 1.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.04 Other | | 0.03038 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1012528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012528 -9.2463724 -9.2463724 -5.6015125 2.3720923 -0.30935792 -18.867272 -9.2463724 0 1012600 -9.2465812 -9.2465812 0.062225156 0.34417214 -0.2791725 0.12167583 -9.2465812 0 1012700 -9.2465828 -9.2465828 -0.023883834 -0.049854463 0.047309951 -0.06910699 -9.2465828 0 1012800 -9.2465833 -9.2465833 0.0097087806 0.11664573 -0.083444034 -0.0040753552 -9.2465833 0 1012900 -9.2465838 -9.2465838 0.22428184 0.17106342 0.30760418 0.19417792 -9.2465838 0 1013000 -9.246584 -9.246584 0.0051439096 0.00034665882 0.0035120504 0.01157302 -9.246584 0 1013100 -9.246584 -9.246584 -0.0025544279 -0.0057386408 0.0065951524 -0.0085197954 -9.246584 0 1013200 -9.246584 -9.246584 0.00062055781 -0.00054011884 0.00050268105 0.0018991112 -9.246584 0 1013300 -9.246584 -9.246584 0.00015442948 0.00054105943 0.00050759572 -0.00058536672 -9.246584 0 1013400 -9.246584 -9.246584 0.0011863093 0.00070813369 0.00079653872 0.0020542554 -9.246584 0 1013437 -9.246584 -9.246584 0.00010640621 0.00026911854 0.00026112321 -0.00021102312 -9.246584 0 Loop time of 2.12986 on 1 procs for 909 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 = -9.24637241674 -9.24658401766 -9.24658401766 Force two-norm initial, final = 0.0516118 1.32772e-06 Force max component initial, final = 0.0501354 7.14865e-07 Final line search alpha, max atom move = 1 7.14865e-07 Iterations, force evaluations = 909 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0221 | 2.0221 | 2.0221 | 0.0 | 94.94 Neigh | 0.0074117 | 0.0074117 | 0.0074117 | 0.0 | 0.35 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 1.12 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.07545 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1013437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013437 -9.2501911 -9.2501911 -6.9249611 2.4611247 -0.3722723 -22.863736 -9.2501911 0 1013500 -9.2504639 -9.2504639 -0.44133163 0.10094572 -0.95213069 -0.47280993 -9.2504639 0 1013600 -9.2504949 -9.2504949 -0.14770177 -0.11965107 -0.28718897 -0.036265268 -9.2504949 0 1013700 -9.2504953 -9.2504953 -0.0067305302 -0.0032782007 -0.0080997966 -0.0088135933 -9.2504953 0 1013800 -9.2504953 -9.2504953 0.014922483 0.030143796 0.02752195 -0.012898297 -9.2504953 0 1013900 -9.2504953 -9.2504953 0.0011225532 -0.0017980298 -0.0013082176 0.0064739071 -9.2504953 0 1014000 -9.2504953 -9.2504953 -0.00100682 -0.00068945529 -0.00075353378 -0.0015774709 -9.2504953 0 1014100 -9.2504953 -9.2504953 0.00010921892 0.00013640407 0.00013614213 5.5110549e-05 -9.2504953 0 1014200 -9.2504953 -9.2504953 -1.774107e-06 1.3020932e-05 -3.1538391e-06 -1.5189414e-05 -9.2504953 0 1014202 -9.2504953 -9.2504953 6.5139715e-06 -1.5620479e-06 6.6876361e-06 1.4416326e-05 -9.2504953 0 Loop time of 2.05126 on 1 procs for 765 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25019109442 -9.2504953492 -9.2504953492 Force two-norm initial, final = 0.0623996 5.39718e-08 Force max component initial, final = 0.0607354 3.82962e-08 Final line search alpha, max atom move = 1 3.82962e-08 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 94.10 Neigh | 0.018374 | 0.018374 | 0.018374 | 0.0 | 0.90 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 1.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.08026 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1014202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014202 -9.2547384 -9.2547384 -8.7899458 1.5974808 -0.51905174 -27.448267 -9.2547384 0 1014300 -9.2551673 -9.2551673 -1.2085705 -0.1209768 -1.4296356 -2.0750991 -9.2551673 0 1014400 -9.2551707 -9.2551707 0.010393025 0.043518213 -0.19241751 0.18007838 -9.2551707 0 1014500 -9.2551709 -9.2551709 0.18575761 0.13151671 0.19247427 0.23328186 -9.2551709 0 1014600 -9.2551712 -9.2551712 -0.012291026 -0.081016677 -0.028722225 0.072865824 -9.2551712 0 1014700 -9.2551712 -9.2551712 0.00044606878 0.00049414416 0.00050237028 0.0003416919 -9.2551712 0 1014797 -9.2551712 -9.2551712 -3.5964593e-05 8.9121563e-05 -0.00016400182 -3.3013526e-05 -9.2551712 0 Loop time of 1.39734 on 1 procs for 595 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 = -9.25473836891 -9.25517116374 -9.25517116374 Force two-norm initial, final = 0.0745355 5.44284e-07 Force max component initial, final = 0.0728871 4.35322e-07 Final line search alpha, max atom move = 1 4.35322e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 94.05 Neigh | 0.011234 | 0.011234 | 0.011234 | 0.0 | 0.80 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.24 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.0539 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1014797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014797 -9.2600482 -9.2600482 -9.6625877 1.9648843 -0.30229967 -30.650348 -9.2600482 0 1014800 -9.2600889 -9.2600889 2.8895179 -8.6317762 -3.8956013 21.195931 -9.2600889 0 1014900 -9.2606061 -9.2606061 -0.070206079 0.4575277 0.073110448 -0.74125639 -9.2606061 0 1015000 -9.2606112 -9.2606112 0.1368431 -0.088249473 0.43589442 0.062884342 -9.2606112 0 1015100 -9.2606131 -9.2606131 0.078795658 -0.18294183 0.28785105 0.13147776 -9.2606131 0 1015200 -9.2606159 -9.2606159 0.061166333 0.015103159 0.13779823 0.030597612 -9.2606159 0 1015300 -9.260616 -9.260616 0.0045424778 0.010155592 0.00087759604 0.0025942456 -9.260616 0 1015400 -9.260616 -9.260616 0.0011778346 -0.0018861799 0.0019945168 0.0034251668 -9.260616 0 1015500 -9.260616 -9.260616 0.00010320902 0.00010982173 0.00023855255 -3.8747216e-05 -9.260616 0 1015508 -9.260616 -9.260616 1.5670416e-07 2.8075331e-05 -1.3660775e-05 -1.3944443e-05 -9.260616 0 Loop time of 1.71408 on 1 procs for 711 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 = -9.26004818364 -9.26061603348 -9.26061603348 Force two-norm initial, final = 0.0832521 3.37018e-07 Force max component initial, final = 0.0813534 1.02632e-07 Final line search alpha, max atom move = 0.5 5.13161e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 92.87 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 0.92 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 1.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.08551 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 1015508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015508 -9.2661544 -9.2661544 -10.750827 0.94334487 -0.36835211 -32.827474 -9.2661544 0 1015600 -9.2668088 -9.2668088 -0.78055556 -0.98759669 -0.69814703 -0.65592296 -9.2668088 0 1015700 -9.2668152 -9.2668152 -0.042256642 0.14889356 -0.17174934 -0.10391415 -9.2668152 0 1015800 -9.2668162 -9.2668162 -0.0063931486 0.050274094 0.090616472 -0.16007001 -9.2668162 0 1015900 -9.2668167 -9.2668167 0.0033793759 0.23405282 -0.040000953 -0.18391374 -9.2668167 0 1016000 -9.2668167 -9.2668167 0.00931245 0.00663783 0.00478197 0.01651755 -9.2668167 0 1016100 -9.2668167 -9.2668167 -3.2877195e-07 -3.0655357e-06 -5.2369322e-07 2.6029131e-06 -9.2668167 0 1016106 -9.2668167 -9.2668167 -1.6209829e-05 -2.1320458e-05 -1.8452898e-05 -8.8561294e-06 -9.2668167 0 Loop time of 1.74714 on 1 procs for 598 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.266154406 -9.26681670314 -9.26681670314 Force two-norm initial, final = 0.0890993 8.25561e-08 Force max component initial, final = 0.0870872 5.6525e-08 Final line search alpha, max atom move = 1 5.6525e-08 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 93.65 Neigh | 0.01026 | 0.01026 | 0.01026 | 0.0 | 0.59 Comm | 0.030361 | 0.030361 | 0.030361 | 0.0 | 1.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.06958 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016106 -9.2727984 -9.2727984 -12.356666 -0.87823961 -0.23880587 -35.952952 -9.2727984 0 1016200 -9.2735629 -9.2735629 0.56467351 1.3805775 0.94114976 -0.62770673 -9.2735629 0 1016300 -9.2735715 -9.2735715 0.0094876088 0.039900245 -0.00049910968 -0.010938309 -9.2735715 0 1016400 -9.2735717 -9.2735717 -0.012894045 -0.019879608 0.0027906619 -0.02159319 -9.2735717 0 1016500 -9.2735718 -9.2735718 0.0042858093 0.0092535232 0.0080548107 -0.0044509059 -9.2735718 0 1016600 -9.2735718 -9.2735718 -3.3986108e-05 -0.0017318503 0.0046890228 -0.0030591308 -9.2735718 0 1016700 -9.2735718 -9.2735718 -0.00092158436 -0.0037568414 0.0011142692 -0.00012218088 -9.2735718 0 1016800 -9.2735718 -9.2735718 0.0013792172 -3.832918e-05 0.0016494833 0.0025264974 -9.2735718 0 1016900 -9.2735718 -9.2735718 0.0013356374 -0.00037557292 0.0029041042 0.0014783809 -9.2735718 0 1016954 -9.2735718 -9.2735718 0.0003437876 0.00065165947 3.6404971e-05 0.00034329837 -9.2735718 0 Loop time of 2.4469 on 1 procs for 848 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2727983756 -9.27357177245 -9.27357177245 Force two-norm initial, final = 0.0974131 1.96207e-06 Force max component initial, final = 0.0953281 1.72667e-06 Final line search alpha, max atom move = 1 1.72667e-06 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3172 | 2.3172 | 2.3172 | 0.0 | 94.70 Neigh | 0.01933 | 0.01933 | 0.01933 | 0.0 | 0.79 Comm | 0.026548 | 0.026548 | 0.026548 | 0.0 | 1.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.04 Other | | 0.08279 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1016954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016954 -9.2797207 -9.2797207 -12.156386 -1.9036299 0.29959511 -34.865125 -9.2797207 0 1017000 -9.2804322 -9.2804322 0.55174507 0.6080837 -3.5346498 4.5818014 -9.2804322 0 1017100 -9.2804725 -9.2804725 0.038367104 -0.0030796908 0.11107404 0.007106957 -9.2804725 0 1017200 -9.280473 -9.280473 -0.0044551598 0.028329927 0.10532319 -0.1470186 -9.280473 0 1017300 -9.2804731 -9.2804731 -0.0059021341 -0.018364758 -0.038452647 0.039111003 -9.2804731 0 1017400 -9.2804731 -9.2804731 -0.0034645425 -0.0080069061 -0.0066608719 0.0042741507 -9.2804731 0 1017500 -9.2804731 -9.2804731 -8.9107161e-05 -5.5001338e-05 2.852062e-05 -0.00024084077 -9.2804731 0 1017600 -9.2804731 -9.2804731 0.00014096994 0.00017375905 0.00020223008 4.6920681e-05 -9.2804731 0 1017627 -9.2804731 -9.2804731 -1.8276395e-05 -7.101324e-05 -3.5554305e-05 5.173836e-05 -9.2804731 0 Loop time of 1.71849 on 1 procs for 673 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27972072799 -9.28047308159 -9.28047308159 Force two-norm initial, final = 0.0946576 2.56129e-07 Force max component initial, final = 0.0923892 1.88056e-07 Final line search alpha, max atom move = 1 1.88056e-07 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 93.76 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 0.79 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 1.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.06074 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1017627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017627 -9.2861933 -9.2861933 -10.580879 -1.8149441 1.3339937 -31.261688 -9.2861933 0 1017700 -9.2867979 -9.2867979 -0.89877286 -1.0574679 0.056250846 -1.6951015 -9.2867979 0 1017800 -9.2868023 -9.2868023 -0.047537519 -0.14554786 0.040413322 -0.037478017 -9.2868023 0 1017900 -9.2868024 -9.2868024 -0.0093725206 0.0022010613 -0.051122763 0.020804139 -9.2868024 0 1018000 -9.2868025 -9.2868025 0.0018791587 0.011610789 -0.0061977995 0.00022448629 -9.2868025 0 1018100 -9.2868025 -9.2868025 0.0026062572 0.0036257044 0.0014318642 0.0027612028 -9.2868025 0 1018200 -9.2868025 -9.2868025 0.00061866582 -0.0003584963 0.00073321359 0.0014812802 -9.2868025 0 1018300 -9.2868025 -9.2868025 -8.3205869e-05 -0.00025423273 -9.0054528e-06 1.362058e-05 -9.2868025 0 1018302 -9.2868025 -9.2868025 0.00032550755 0.00058217137 0.00036182731 3.2523967e-05 -9.2868025 0 Loop time of 1.69155 on 1 procs for 675 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28619333378 -9.28680247058 -9.28680247058 Force two-norm initial, final = 0.0849754 1.81869e-06 Force max component initial, final = 0.082795 1.54099e-06 Final line search alpha, max atom move = 1 1.54099e-06 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6005 | 1.6005 | 1.6005 | 0.0 | 94.61 Neigh | 0.01352 | 0.01352 | 0.01352 | 0.0 | 0.80 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 1.12 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.05775 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1018302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018302 -9.2913509 -9.2913509 -8.5796058 -4.0410676 2.4774158 -24.175165 -9.2913509 0 1018400 -9.2917025 -9.2917025 -0.23934381 -0.44466399 -0.14969477 -0.12367266 -9.2917025 0 1018500 -9.2917118 -9.2917118 0.045604159 0.073380041 -0.11347445 0.17690689 -9.2917118 0 1018600 -9.291712 -9.291712 0.054042355 -0.094509532 0.0991728 0.1574638 -9.291712 0 1018700 -9.2917121 -9.2917121 0.011293074 0.022592833 -0.0021599388 0.013446327 -9.2917121 0 1018800 -9.2917121 -9.2917121 0.0018243523 0.00084126856 0.0012744372 0.0033573512 -9.2917121 0 1018900 -9.2917121 -9.2917121 -1.8296285e-06 -2.7905994e-06 -1.268966e-06 -1.4293202e-06 -9.2917121 0 1019000 -9.2917121 -9.2917121 2.4682149e-08 2.3413407e-08 2.3787169e-08 2.6845872e-08 -9.2917121 0 1019018 -9.2917121 -9.2917121 7.599179e-10 -6.9713638e-11 1.9932622e-09 3.562051e-10 -9.2917121 0 Loop time of 1.77129 on 1 procs for 716 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2913508745 -9.29171209091 -9.29171209091 Force two-norm initial, final = 0.0667547 1.93973e-11 Force max component initial, final = 0.0639974 5.27451e-12 Final line search alpha, max atom move = 0.5 2.63726e-12 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6761 | 1.6761 | 1.6761 | 0.0 | 94.63 Neigh | 0.0097344 | 0.0097344 | 0.0097344 | 0.0 | 0.55 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 1.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.06419 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1019018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019018 -9.2942792 -9.2942792 -4.8495172 -5.3699237 4.0564643 -13.235092 -9.2942792 0 1019100 -9.2943909 -9.2943909 0.068163251 0.30506944 -0.2581001 0.15752041 -9.2943909 0 1019200 -9.2943942 -9.2943942 -0.070866281 -0.28873111 0.21348109 -0.13734882 -9.2943942 0 1019300 -9.2943946 -9.2943946 0.0055255098 0.20850887 -0.037019464 -0.15491288 -9.2943946 0 1019400 -9.2943949 -9.2943949 -0.017677327 -0.039241138 -0.031864299 0.018073457 -9.2943949 0 1019500 -9.294395 -9.294395 -0.0017640353 -0.025614148 -0.019767092 0.040089134 -9.294395 0 1019586 -9.294395 -9.294395 -0.0003685282 -0.00094646286 -0.00072665139 0.00056752966 -9.294395 0 Loop time of 1.33356 on 1 procs for 568 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 = -9.29427923193 -9.29439497262 -9.29439497262 Force two-norm initial, final = 0.0400751 3.524e-06 Force max component initial, final = 0.0350243 2.50425e-06 Final line search alpha, max atom move = 1 2.50425e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 94.38 Neigh | 0.0073619 | 0.0073619 | 0.0073619 | 0.0 | 0.55 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 1.21 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.0509 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1019586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019586 -9.2945265 -9.2945265 -0.32331197 -6.2674965 5.6443671 -0.34680656 -9.2945265 0 1019600 -9.2945291 -9.2945291 -0.0011968625 -0.0014231244 -0.00020917362 -0.0019582896 -9.2945291 0 1019700 -9.2945291 -9.2945291 0.00097987359 0.0031760448 0.00081622138 -0.0010526454 -9.2945291 0 1019800 -9.2945291 -9.2945291 0.0014508822 -0.00028281925 0.0016655512 0.0029699146 -9.2945291 0 1019900 -9.2945291 -9.2945291 -0.0011017506 -0.001677788 -0.0019082443 0.00028078055 -9.2945291 0 1019959 -9.2945291 -9.2945291 -7.1016486e-05 9.4855561e-05 1.5537386e-05 -0.00032344241 -9.2945291 0 Loop time of 0.927129 on 1 procs for 373 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29452652829 -9.29452906913 -9.29452906913 Force two-norm initial, final = 0.0223352 1.25414e-06 Force max component initial, final = 0.0165822 8.55738e-07 Final line search alpha, max atom move = 1 8.55738e-07 Iterations, force evaluations = 373 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88498 | 0.88498 | 0.88498 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097835 | 0.0097835 | 0.0097835 | 0.0 | 1.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.04 Other | | 0.03192 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019959 -9.2923958 -9.2923958 3.8815881 -6.5178613 6.7292956 11.43333 -9.2923958 0 1020000 -9.2924673 -9.2924673 -0.36479781 -1.1174904 -0.21671646 0.23981342 -9.2924673 0 1020100 -9.2924708 -9.2924708 0.0092320428 0.046023398 -0.04169875 0.023371479 -9.2924708 0 1020200 -9.2924708 -9.2924708 -0.00023879428 -0.00096721898 -0.0006739075 0.00092474363 -9.2924708 0 1020300 -9.2924708 -9.2924708 3.7415925e-05 -1.5338754e-05 1.6077814e-05 0.00011150871 -9.2924708 0 1020314 -9.2924708 -9.2924708 -7.8245125e-08 9.6968599e-09 -1.7681495e-07 -6.7617285e-08 -9.2924708 0 Loop time of 0.815439 on 1 procs for 355 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29239578568 -9.29247081646 -9.29247081646 Force two-norm initial, final = 0.0397056 9.06497e-08 Force max component initial, final = 0.0302493 2.55175e-08 Final line search alpha, max atom move = 0.5 1.27588e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77312 | 0.77312 | 0.77312 | 0.0 | 94.81 Neigh | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.31 Comm | 0.0095859 | 0.0095859 | 0.0095859 | 0.0 | 1.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.04 Other | | 0.0298 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020314 -9.2888133 -9.2888133 7.0765285 -5.4352298 7.0785966 19.586219 -9.2888133 0 1020400 -9.2890376 -9.2890376 -0.056681735 -0.11635541 -0.014768828 -0.038920965 -9.2890376 0 1020500 -9.2890379 -9.2890379 0.019623239 0.036968411 -0.084259397 0.1061607 -9.2890379 0 1020600 -9.2890379 -9.2890379 -0.00031226083 -0.0022529286 0.0046118061 -0.0032956599 -9.2890379 0 1020700 -9.2890379 -9.2890379 -0.00049772286 4.3732139e-05 0.00076298261 -0.0022998833 -9.2890379 0 1020800 -9.2890379 -9.2890379 -0.0011813872 -0.00083046184 -0.00056558482 -0.0021481149 -9.2890379 0 1020897 -9.2890379 -9.2890379 -1.8995535e-05 0.00012105439 0.00034141012 -0.00051945112 -9.2890379 0 Loop time of 1.45415 on 1 procs for 583 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2888133459 -9.28903791635 -9.28903791635 Force two-norm initial, final = 0.0581428 1.84883e-06 Force max component initial, final = 0.0518266 1.37441e-06 Final line search alpha, max atom move = 1 1.37441e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 94.80 Neigh | 0.0077066 | 0.0077066 | 0.0077066 | 0.0 | 0.53 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 1.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.04 Other | | 0.05099 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1020897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020897 -9.2847545 -9.2847545 8.027131 -5.6494827 6.7062481 23.024628 -9.2847545 0 1020900 -9.2847765 -9.2847765 5.2677261 3.1616581 1.5825215 11.058999 -9.2847765 0 1021000 -9.2850291 -9.2850291 -0.052613668 0.58939713 -0.28490432 -0.46233382 -9.2850291 0 1021100 -9.2850292 -9.2850292 -0.025880103 -0.040394174 -0.097429725 0.06018359 -9.2850292 0 1021200 -9.2850293 -9.2850293 -0.00053838687 0.011581981 -0.012280854 -0.00091628782 -9.2850293 0 1021300 -9.2850293 -9.2850293 -0.0042684321 -0.0022642919 -0.0077190749 -0.0028219294 -9.2850293 0 1021400 -9.2850293 -9.2850293 -5.4436443e-05 -1.7483904e-05 -0.00013462128 -1.1204149e-05 -9.2850293 0 1021500 -9.2850293 -9.2850293 -5.5152879e-06 2.0208492e-05 -3.1467081e-06 -3.3607647e-05 -9.2850293 0 1021568 -9.2850293 -9.2850293 2.2002103e-06 1.1426189e-05 -5.9197057e-06 1.0941478e-06 -9.2850293 0 Loop time of 1.82179 on 1 procs for 671 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28475446015 -9.28502927179 -9.28502927179 Force two-norm initial, final = 0.0666236 3.45982e-08 Force max component initial, final = 0.0609422 3.02568e-08 Final line search alpha, max atom move = 1 3.02568e-08 Iterations, force evaluations = 671 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7256 | 1.7256 | 1.7256 | 0.0 | 94.72 Neigh | 0.0060987 | 0.0060987 | 0.0060987 | 0.0 | 0.33 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.04 Other | | 0.07091 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021568 -9.2807514 -9.2807514 8.0867619 -4.8607679 5.9474876 23.173566 -9.2807514 0 1021600 -9.2810054 -9.2810054 0.053704822 -1.6390095 1.0796203 0.72050359 -9.2810054 0 1021700 -9.2810204 -9.2810204 -0.40519963 -0.080183212 -0.99330789 -0.14210778 -9.2810204 0 1021800 -9.2810231 -9.2810231 -0.090037097 -0.077092245 0.04452424 -0.23754329 -9.2810231 0 1021900 -9.281024 -9.281024 -0.06833203 -0.020232297 -0.10202651 -0.082737277 -9.281024 0 1022000 -9.2810247 -9.2810247 0.027585167 0.031066226 0.00082672608 0.050862548 -9.2810247 0 1022100 -9.2810247 -9.2810247 0.00036476545 0.00039495928 -0.0019834499 0.002682787 -9.2810247 0 1022200 -9.2810247 -9.2810247 0.00010792374 0.00057682635 -9.8302371e-05 -0.00015475276 -9.2810247 0 1022300 -9.2810247 -9.2810247 8.2191741e-05 9.6865201e-05 0.0001186143 3.1095725e-05 -9.2810247 0 1022400 -9.2810247 -9.2810247 2.8966336e-08 2.6235325e-07 7.1443007e-07 -8.8988431e-07 -9.2810247 0 1022421 -9.2810247 -9.2810247 1.2373394e-07 2.9508738e-07 6.2743778e-07 -5.5132333e-07 -9.2810247 0 Loop time of 2.08342 on 1 procs for 853 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28075140648 -9.28102470774 -9.28102470774 Force two-norm initial, final = 0.0660529 2.40267e-09 Force max component initial, final = 0.0613542 1.66158e-09 Final line search alpha, max atom move = 1 1.66158e-09 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9489 | 1.9489 | 1.9489 | 0.0 | 93.54 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 1.10 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 1.09 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.0878 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022421 -9.2771826 -9.2771826 7.3164305 -3.9992481 4.9725574 20.975982 -9.2771826 0 1022500 -9.2774027 -9.2774027 0.46203801 1.4492142 0.35999224 -0.42309241 -9.2774027 0 1022600 -9.2774049 -9.2774049 0.0039547523 0.0041841988 -0.021001942 0.028682 -9.2774049 0 1022700 -9.2774049 -9.2774049 0.013164435 0.0056229792 0.039621001 -0.0057506758 -9.2774049 0 1022800 -9.2774049 -9.2774049 0.00052577887 0.0013186133 -0.00038175713 0.00064048042 -9.2774049 0 1022900 -9.2774049 -9.2774049 -0.00021773041 -0.00039844198 0.00018160834 -0.0004363576 -9.2774049 0 1023000 -9.2774049 -9.2774049 1.2549285e-05 4.6572072e-06 2.0660688e-05 1.2329959e-05 -9.2774049 0 1023100 -9.2774049 -9.2774049 -1.4783944e-07 -1.5706496e-07 -1.3304401e-07 -1.5340934e-07 -9.2774049 0 1023137 -9.2774049 -9.2774049 -3.9876357e-11 2.6828681e-10 1.3607914e-09 -1.7487073e-09 -9.2774049 0 Loop time of 2.67317 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 = -9.27718257419 -9.27740494904 -9.27740494904 Force two-norm initial, final = 0.0593342 2.52193e-11 Force max component initial, final = 0.0555526 6.57084e-12 Final line search alpha, max atom move = 0.5 3.28542e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4996 | 2.4996 | 2.4996 | 0.0 | 93.51 Neigh | 0.0054548 | 0.0054548 | 0.0054548 | 0.0 | 0.20 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 1.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.03 Other | | 0.1276 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023137 -9.2742512 -9.2742512 5.7438438 -3.6763477 3.6206582 17.287221 -9.2742512 0 1023200 -9.2743976 -9.2743976 0.12140907 0.24632347 0.30983471 -0.19193097 -9.2743976 0 1023300 -9.2744022 -9.2744022 -0.20148669 -0.19593034 -0.3138555 -0.094674221 -9.2744022 0 1023400 -9.2744023 -9.2744023 0.077281848 0.054594763 0.15321148 0.024039304 -9.2744023 0 1023500 -9.2744024 -9.2744024 -0.0069803828 0.019358784 -0.01792589 -0.022374042 -9.2744024 0 1023600 -9.2744024 -9.2744024 -0.00084320512 -0.0013631973 -0.0023023712 0.0011359532 -9.2744024 0 1023700 -9.2744024 -9.2744024 -1.7026959e-05 -2.2734254e-05 3.7782558e-05 -6.612918e-05 -9.2744024 0 1023800 -9.2744024 -9.2744024 -9.5709226e-06 2.7065563e-05 -3.4097192e-05 -2.1681139e-05 -9.2744024 0 1023818 -9.2744024 -9.2744024 -1.282651e-05 1.8256714e-05 -5.8632269e-05 1.8960258e-06 -9.2744024 0 Loop time of 1.6492 on 1 procs for 681 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27425118096 -9.27440236583 -9.27440236583 Force two-norm initial, final = 0.048821 1.63221e-07 Force max component initial, final = 0.0457961 1.55355e-07 Final line search alpha, max atom move = 1 1.55355e-07 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 94.08 Neigh | 0.0061233 | 0.0061233 | 0.0061233 | 0.0 | 0.37 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 1.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.04 Other | | 0.07187 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023818 -9.2720287 -9.2720287 4.8807812 -1.8666674 3.2606197 13.248391 -9.2720287 0 1023900 -9.272115 -9.272115 -0.30599327 -0.20131718 -0.79426958 0.077606958 -9.272115 0 1024000 -9.2721174 -9.2721174 -0.041000948 -0.22090743 0.047857606 0.05004698 -9.2721174 0 1024100 -9.2721177 -9.2721177 -0.057134341 -0.15453537 0.0027192374 -0.019586888 -9.2721177 0 1024200 -9.2721179 -9.2721179 -0.0080264639 0.095434998 -0.036902454 -0.082611936 -9.2721179 0 1024300 -9.2721179 -9.2721179 0.0019916292 0.0034632941 0.0015691745 0.00094241895 -9.2721179 0 1024400 -9.2721179 -9.2721179 6.2783951e-05 -5.5802172e-05 4.4265592e-05 0.00019988843 -9.2721179 0 1024491 -9.2721179 -9.2721179 1.3886075e-05 7.5850646e-06 2.2276161e-05 1.1796999e-05 -9.2721179 0 Loop time of 1.62249 on 1 procs for 673 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27202869894 -9.27211791968 -9.27211791968 Force two-norm initial, final = 0.0372678 7.52322e-08 Force max component initial, final = 0.0351046 5.90356e-08 Final line search alpha, max atom move = 1 5.90356e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 94.82 Neigh | 0.0058305 | 0.0058305 | 0.0058305 | 0.0 | 0.36 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 1.15 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.04 Other | | 0.05884 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1024491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024491 -9.2705742 -9.2705742 2.965777 -1.4425764 1.8151379 8.5247694 -9.2705742 0 1024500 -9.2706 -9.2706 0.39249169 1.6477122 -1.1581068 0.68786967 -9.2706 0 1024600 -9.2706109 -9.2706109 -0.14175921 0.16624005 -0.42448808 -0.16702959 -9.2706109 0 1024700 -9.2706114 -9.2706114 0.0010087744 -0.0043617314 0.0055416936 0.001846361 -9.2706114 0 1024800 -9.2706114 -9.2706114 -0.0020845063 -0.0065595524 -0.012556947 0.012862981 -9.2706114 0 1024895 -9.2706114 -9.2706114 -2.5050368e-06 -3.0079633e-05 3.7287809e-05 -1.4723287e-05 -9.2706114 0 Loop time of 0.936789 on 1 procs for 404 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27057420341 -9.27061143399 -9.27061143399 Force two-norm initial, final = 0.0239079 2.34464e-07 Force max component initial, final = 0.0225927 9.88325e-08 Final line search alpha, max atom move = 0.5 4.94162e-08 Iterations, force evaluations = 404 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87284 | 0.87284 | 0.87284 | 0.0 | 93.17 Neigh | 0.0036387 | 0.0036387 | 0.0036387 | 0.0 | 0.39 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 1.13 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.04 Other | | 0.04925 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024895 -9.2699251 -9.2699251 1.0078686 -0.57020072 -0.073197959 3.6670044 -9.2699251 0 1024900 -9.2699296 -9.2699296 -1.6295169 -0.71496684 -0.68604895 -3.4875349 -9.2699296 0 1025000 -9.2699321 -9.2699321 -0.0053847077 -0.0086800379 0.00042065445 -0.0078947395 -9.2699321 0 1025100 -9.2699321 -9.2699321 0.00042760788 0.0012259624 0.0012473833 -0.0011905221 -9.2699321 0 1025200 -9.2699321 -9.2699321 0.00015310469 0.00022584108 0.00013003132 0.00010344165 -9.2699321 0 1025206 -9.2699321 -9.2699321 0.00012524972 -7.1315465e-05 0.00033862223 0.00010844238 -9.2699321 0 Loop time of 0.714031 on 1 procs for 311 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26992506381 -9.26993205752 -9.26993205752 Force two-norm initial, final = 0.0100546 9.64223e-07 Force max component initial, final = 0.00971963 8.97591e-07 Final line search alpha, max atom move = 1 8.97591e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67772 | 0.67772 | 0.67772 | 0.0 | 94.91 Neigh | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.27 Comm | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 1.15 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.04 Other | | 0.02581 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025206 -9.2700686 -9.2700686 -0.29364495 0.17168782 -0.16589685 -0.88672581 -9.2700686 0 1025300 -9.270069 -9.270069 0.0006903125 -0.00081214593 0.0024415322 0.00044155127 -9.270069 0 1025400 -9.270069 -9.270069 -0.00064406213 -0.00037366816 -0.0007369202 -0.00082159804 -9.270069 0 1025500 -9.270069 -9.270069 -0.00010764046 4.6646765e-05 -0.00045947969 8.9911531e-05 -9.270069 0 1025561 -9.270069 -9.270069 3.9901595e-09 1.6458402e-07 -1.4124127e-08 -1.3848942e-07 -9.270069 0 Loop time of 0.828087 on 1 procs for 355 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27006856212 -9.27006898446 -9.27006898446 Force two-norm initial, final = 0.00248649 1.85503e-08 Force max component initial, final = 0.00235043 5.23456e-09 Final line search alpha, max atom move = 0.5 2.61728e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78824 | 0.78824 | 0.78824 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093691 | 0.0093691 | 0.0093691 | 0.0 | 1.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Other | | 0.03009 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025561 -9.2709795 -9.2709795 -1.5318564 1.0703355 -0.398395 -5.2675098 -9.2709795 0 1025600 -9.2709933 -9.2709933 -0.014621384 0.13225535 -0.031404387 -0.14471511 -9.2709933 0 1025700 -9.2709945 -9.2709945 -0.1976473 -0.35293338 -0.12621639 -0.11379213 -9.2709945 0 1025800 -9.2709946 -9.2709946 0.031272832 0.021477969 0.01164356 0.060696968 -9.2709946 0 1025900 -9.2709946 -9.2709946 0.0033860668 0.014044524 0.00031112761 -0.0041974509 -9.2709946 0 1026000 -9.2709946 -9.2709946 -0.011046714 -0.014270308 -0.021281414 0.0024115808 -9.2709946 0 1026100 -9.2709946 -9.2709946 0.00029068517 0.00018014999 0.00028370541 0.00040820012 -9.2709946 0 1026200 -9.2709946 -9.2709946 -7.2183284e-07 -1.3566006e-07 1.5117553e-07 -2.181014e-06 -9.2709946 0 1026272 -9.2709946 -9.2709946 1.0782365e-09 1.033638e-07 -3.7606007e-08 -6.2523082e-08 -9.2709946 0 Loop time of 1.95742 on 1 procs for 711 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27097953114 -9.2709946471 -9.2709946471 Force two-norm initial, final = 0.0145998 7.79524e-10 Force max component initial, final = 0.0139623 2.73959e-10 Final line search alpha, max atom move = 0.5 1.3698e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8265 | 1.8265 | 1.8265 | 0.0 | 93.31 Neigh | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.09 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 0.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.03 Other | | 0.11 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026272 -9.272645 -9.272645 -3.6307002 1.2852161 -2.4005097 -9.7768069 -9.272645 0 1026300 -9.2726929 -9.2726929 -0.048433455 -0.29235871 0.40966378 -0.26260544 -9.2726929 0 1026400 -9.272698 -9.272698 -0.23103073 -0.35623534 -0.24272044 -0.094136408 -9.272698 0 1026500 -9.2726981 -9.2726981 -0.013927274 -0.048950526 -0.045333758 0.052502461 -9.2726981 0 1026600 -9.2726981 -9.2726981 -0.0019275637 0.01091704 -0.012565388 -0.0041343435 -9.2726981 0 1026700 -9.2726981 -9.2726981 -0.0060084541 -0.0094292419 -0.0024559451 -0.0061401753 -9.2726981 0 1026800 -9.2726981 -9.2726981 0.00015673734 0.00014803821 0.00064699253 -0.0003248187 -9.2726981 0 1026900 -9.2726981 -9.2726981 1.3153438e-05 2.8558599e-05 -6.6310865e-06 1.75328e-05 -9.2726981 0 1026978 -9.2726981 -9.2726981 6.8774824e-09 -1.9145366e-07 -3.2036927e-07 5.3245538e-07 -9.2726981 0 Loop time of 1.56186 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27264502397 -9.27269808662 -9.27269808662 Force two-norm initial, final = 0.0274745 1.01303e-08 Force max component initial, final = 0.0259131 2.01024e-09 Final line search alpha, max atom move = 0.5 1.00512e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 94.24 Neigh | 0.0029631 | 0.0029631 | 0.0029631 | 0.0 | 0.19 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 1.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.04 Other | | 0.06846 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1026978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026978 -9.2750551 -9.2750551 -4.6935104 2.4241109 -2.9012669 -13.603375 -9.2750551 0 1027000 -9.2751478 -9.2751478 -0.011724515 0.058881736 0.047269821 -0.1413251 -9.2751478 0 1027100 -9.2751599 -9.2751599 0.069257759 0.03746132 0.0056154523 0.1646965 -9.2751599 0 1027200 -9.27516 -9.27516 0.025935857 0.030313919 0.061104639 -0.013610987 -9.27516 0 1027300 -9.27516 -9.27516 0.0016557251 0.0020170032 -0.00085082886 0.0038010011 -9.27516 0 1027400 -9.27516 -9.27516 -0.0017638758 -0.0033734441 -0.0039519384 0.0020337551 -9.27516 0 1027500 -9.27516 -9.27516 -2.635609e-05 -2.8325681e-05 -2.4525612e-05 -2.6216976e-05 -9.27516 0 1027579 -9.27516 -9.27516 -1.7509762e-06 -1.7330913e-06 -1.6461363e-06 -1.8737009e-06 -9.27516 0 Loop time of 1.53503 on 1 procs for 601 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27505513549 -9.27515997661 -9.27515997661 Force two-norm initial, final = 0.038223 8.59215e-09 Force max component initial, final = 0.0360498 4.96552e-09 Final line search alpha, max atom move = 1 4.96552e-09 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 95.49 Neigh | 0.0038762 | 0.0038762 | 0.0038762 | 0.0 | 0.25 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 1.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.04 Other | | 0.04806 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027579 -9.2781653 -9.2781653 -4.9639446 4.4299016 -3.2802511 -16.041484 -9.2781653 0 1027600 -9.2783027 -9.2783027 1.3541732 1.6762872 1.4361103 0.95012207 -9.2783027 0 1027700 -9.2783221 -9.2783221 -0.021562693 -0.008765937 -0.016248498 -0.039673644 -9.2783221 0 1027800 -9.2783222 -9.2783222 -0.0068295569 -0.011259198 -0.013775687 0.0045462147 -9.2783222 0 1027900 -9.2783222 -9.2783222 0.00021660943 -0.0011084923 -0.00013987346 0.0018981941 -9.2783222 0 1027943 -9.2783222 -9.2783222 0.00017623125 0.00024954365 0.00022698997 5.2160131e-05 -9.2783222 0 Loop time of 0.77653 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 = -9.27816527899 -9.27832220201 -9.27832220201 Force two-norm initial, final = 0.0459611 1.35924e-06 Force max component initial, final = 0.0425023 6.60967e-07 Final line search alpha, max atom move = 1 6.60967e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73059 | 0.73059 | 0.73059 | 0.0 | 94.08 Neigh | 0.0054815 | 0.0054815 | 0.0054815 | 0.0 | 0.71 Comm | 0.0097594 | 0.0097594 | 0.0097594 | 0.0 | 1.26 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.05 Other | | 0.03027 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027943 -9.281813 -9.281813 -6.7771344 3.8118329 -4.6296996 -19.513536 -9.281813 0 1028000 -9.2820322 -9.2820322 -0.11356925 0.047214229 -0.23931836 -0.14860361 -9.2820322 0 1028100 -9.2820377 -9.2820377 0.064397228 -0.22621546 0.33918425 0.080222895 -9.2820377 0 1028200 -9.2820384 -9.2820384 -0.14641482 0.061330486 -0.28448501 -0.21608994 -9.2820384 0 1028300 -9.282039 -9.282039 -0.043259755 -0.046959279 -0.17011795 0.087297968 -9.282039 0 1028400 -9.2820395 -9.2820395 0.02511608 0.056417506 0.0033966768 0.015534056 -9.2820395 0 1028500 -9.2820395 -9.2820395 -0.0016486382 -0.0007708654 -0.0023973002 -0.001777749 -9.2820395 0 1028600 -9.2820395 -9.2820395 0.0023341869 0.0039521976 0.0029436783 0.00010668481 -9.2820395 0 1028700 -9.2820395 -9.2820395 2.2394619e-05 0.00046287589 2.755118e-05 -0.00042324321 -9.2820395 0 1028800 -9.2820395 -9.2820395 3.8444797e-05 1.9073069e-05 0.00030960995 -0.00021334863 -9.2820395 0 1028900 -9.2820395 -9.2820395 4.4864146e-07 2.4263535e-06 -1.9108839e-08 -1.0613203e-06 -9.2820395 0 1028943 -9.2820395 -9.2820395 -4.3011217e-07 -1.4891049e-06 7.840517e-08 1.2036324e-07 -9.2820395 0 Loop time of 2.12225 on 1 procs for 1000 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28181303834 -9.28203946226 -9.28203946226 Force two-norm initial, final = 0.0552497 3.96597e-09 Force max component initial, final = 0.0516902 3.94302e-09 Final line search alpha, max atom move = 1 3.94302e-09 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0094 | 2.0094 | 2.0094 | 0.0 | 94.68 Neigh | 0.0054991 | 0.0054991 | 0.0054991 | 0.0 | 0.26 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 1.22 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.08042 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028943 -9.2858158 -9.2858158 -6.5873329 4.6928241 -4.5857169 -19.869106 -9.2858158 0 1029000 -9.2860674 -9.2860674 0.087871808 -1.2411527 -0.027267958 1.5320361 -9.2860674 0 1029100 -9.2860731 -9.2860731 -0.0024154904 -0.010864686 6.0530627e-06 0.0036121617 -9.2860731 0 1029200 -9.2860731 -9.2860731 0.0023516854 0.0034320489 0.0017472774 0.0018757298 -9.2860731 0 1029300 -9.2860731 -9.2860731 -0.00057545797 0.0011439257 -0.0025613274 -0.00030897214 -9.2860731 0 1029400 -9.2860731 -9.2860731 -0.00090616701 -0.0011149278 -0.0009501939 -0.00065337934 -9.2860731 0 1029500 -9.2860731 -9.2860731 1.8339284e-05 0.00021316947 0.00029899566 -0.00045714728 -9.2860731 0 1029510 -9.2860731 -9.2860731 0.00023793181 0.00036381071 0.00035750615 -7.5214211e-06 -9.2860731 0 Loop time of 1.32502 on 1 procs for 567 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28581579611 -9.28607311809 -9.28607311809 Force two-norm initial, final = 0.0566914 1.52443e-06 Force max component initial, final = 0.0526158 9.62996e-07 Final line search alpha, max atom move = 1 9.62996e-07 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 93.84 Neigh | 0.0062013 | 0.0062013 | 0.0062013 | 0.0 | 0.47 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 1.13 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.04 Other | | 0.0598 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1029510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029510 -9.2896811 -9.2896811 -6.1878622 5.3944896 -5.1847531 -18.773323 -9.2896811 0 1029600 -9.2899033 -9.2899033 0.024834801 -0.0062384302 0.054804429 0.025938405 -9.2899033 0 1029700 -9.2899061 -9.2899061 -0.0097290163 -0.019362825 -0.0076854654 -0.0021387587 -9.2899061 0 1029800 -9.2899062 -9.2899062 0.0013607543 0.00017433246 0.0062255505 -0.0023176201 -9.2899062 0 1029900 -9.2899062 -9.2899062 0.0002560073 0.0030064064 0.00022162996 -0.0024600145 -9.2899062 0 1030000 -9.2899062 -9.2899062 -2.714439e-05 -1.2036152e-05 0.00062057225 -0.00068996927 -9.2899062 0 1030100 -9.2899062 -9.2899062 -0.00052175657 0.00062508922 -8.7951964e-05 -0.002102407 -9.2899062 0 1030200 -9.2899062 -9.2899062 -0.00043048864 -0.0001956486 -0.00022507119 -0.00087074614 -9.2899062 0 1030216 -9.2899062 -9.2899062 7.5435414e-10 -2.4400535e-07 1.4574573e-07 1.0052269e-07 -9.2899062 0 Loop time of 1.62168 on 1 procs for 706 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28968108576 -9.28990615324 -9.28990615324 Force two-norm initial, final = 0.0547108 1.48524e-07 Force max component initial, final = 0.0496991 2.81175e-08 Final line search alpha, max atom move = 0.5 1.40588e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 94.09 Neigh | 0.0059619 | 0.0059619 | 0.0059619 | 0.0 | 0.37 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 1.15 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.04 Other | | 0.07057 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1030216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030216 -9.2927496 -9.2927496 -5.2638907 5.7198983 -6.2593117 -15.252259 -9.2927496 0 1030300 -9.2928964 -9.2928964 -0.19191958 -0.98390246 0.66170613 -0.25356241 -9.2928964 0 1030400 -9.2928998 -9.2928998 0.056203869 0.068530741 0.041747947 0.058332918 -9.2928998 0 1030500 -9.2928999 -9.2928999 0.012340731 -3.4123616e-05 0.030729201 0.0063271153 -9.2928999 0 1030600 -9.2928999 -9.2928999 -0.018102607 -0.020151013 -0.018167169 -0.015989639 -9.2928999 0 1030700 -9.2928999 -9.2928999 0.0027706515 0.0034026698 0.0049694006 -6.0115811e-05 -9.2928999 0 1030800 -9.2928999 -9.2928999 -0.0019333797 -0.0065164658 -0.0043601392 0.0050764661 -9.2928999 0 1030900 -9.2928999 -9.2928999 -8.9585008e-05 6.3044099e-05 3.6356718e-05 -0.00036815584 -9.2928999 0 1031000 -9.2928999 -9.2928999 -9.2438258e-06 5.109435e-06 -1.5863726e-05 -1.6977187e-05 -9.2928999 0 1031008 -9.2928999 -9.2928999 -1.1262247e-05 8.4301568e-06 -3.2083948e-05 -1.0132949e-05 -9.2928999 0 Loop time of 1.71647 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29274960674 -9.29289987791 -9.29289987791 Force two-norm initial, final = 0.0470678 1.17177e-07 Force max component initial, final = 0.040367 8.49079e-08 Final line search alpha, max atom move = 1 8.49079e-08 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6213 | 1.6213 | 1.6213 | 0.0 | 94.45 Neigh | 0.0064781 | 0.0064781 | 0.0064781 | 0.0 | 0.38 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 1.23 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.0667 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1031008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031008 -9.2941662 -9.2941662 -2.2538349 6.1417212 -6.0607325 -6.8424936 -9.2941662 0 1031100 -9.2941967 -9.2941967 -0.037805428 -0.046889848 -0.040919472 -0.025606965 -9.2941967 0 1031200 -9.2941968 -9.2941968 -0.029720864 -0.013312245 -0.072748148 -0.0031021998 -9.2941968 0 1031300 -9.2941969 -9.2941969 -0.0047960582 -8.2045533e-05 -0.010784655 -0.0035214745 -9.2941969 0 1031400 -9.2941969 -9.2941969 0.00014424964 -0.0003533158 8.0186152e-05 0.00070587857 -9.2941969 0 1031500 -9.2941969 -9.2941969 0.00014294469 0.00025041492 0.0001330589 4.536024e-05 -9.2941969 0 1031587 -9.2941969 -9.2941969 -2.7513277e-08 9.7450995e-07 5.878426e-07 -1.6448924e-06 -9.2941969 0 Loop time of 1.20553 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 = -9.29416616431 -9.29419687102 -9.29419687102 Force two-norm initial, final = 0.0294251 5.39481e-09 Force max component initial, final = 0.0181054 4.35257e-09 Final line search alpha, max atom move = 1 4.35257e-09 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 94.69 Neigh | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.13 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 1.23 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.04 Other | | 0.04695 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031587 -9.293086 -9.293086 2.1614118 6.1159257 -5.1943524 5.5626622 -9.293086 0 1031600 -9.2931027 -9.2931027 -0.12841275 -0.24100714 0.06406463 -0.20829574 -9.2931027 0 1031700 -9.2931053 -9.2931053 0.028618828 0.051360817 0.023313336 0.011182332 -9.2931053 0 1031800 -9.2931053 -9.2931053 0.00030126653 0.00057573901 0.00042390583 -9.5845241e-05 -9.2931053 0 1031900 -9.2931053 -9.2931053 8.0069901e-05 0.00019531345 7.5605302e-05 -3.0709047e-05 -9.2931053 0 1031942 -9.2931053 -9.2931053 -4.117794e-09 4.684234e-07 -5.133766e-07 3.2599823e-08 -9.2931053 0 Loop time of 0.746302 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 = -9.29308596233 -9.29310530163 -9.29310530163 Force two-norm initial, final = 0.026047 5.84447e-08 Force max component initial, final = 0.0161815 1.21754e-08 Final line search alpha, max atom move = 0.5 6.08772e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70686 | 0.70686 | 0.70686 | 0.0 | 94.72 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Comm | 0.0091615 | 0.0091615 | 0.0091615 | 0.0 | 1.23 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.05 Other | | 0.02911 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031942 -9.2893589 -9.2893589 7.0878185 5.6345319 -4.0605519 19.689475 -9.2893589 0 1032000 -9.2895568 -9.2895568 -0.93847866 -1.2528608 -0.86581768 -0.69675752 -9.2895568 0 1032100 -9.2895632 -9.2895632 -0.56503573 -0.91378294 -0.73846492 -0.042859321 -9.2895632 0 1032200 -9.2895655 -9.2895655 0.15281411 0.010252314 0.2473966 0.20079341 -9.2895655 0 1032300 -9.2895669 -9.2895669 -0.075247581 -0.076337589 -0.097185005 -0.052220148 -9.2895669 0 1032400 -9.2895676 -9.2895676 0.0085198363 0.0028731504 0.0041883684 0.01849799 -9.2895676 0 1032500 -9.2895676 -9.2895676 0.0076685724 0.0089187525 0.0087584039 0.0053285608 -9.2895676 0 1032600 -9.2895676 -9.2895676 0.00095972837 0.0011867789 0.0017131144 -2.0708229e-05 -9.2895676 0 1032700 -9.2895676 -9.2895676 -0.0015823335 -0.0013800678 0.0016580962 -0.0050250288 -9.2895676 0 1032800 -9.2895676 -9.2895676 -0.00024812055 -0.00033599557 -0.00046855721 6.0191122e-05 -9.2895676 0 1032868 -9.2895676 -9.2895676 -0.00017030608 -0.00021195049 -0.00014655376 -0.00015241399 -9.2895676 0 Loop time of 1.9435 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 = -9.28935893017 -9.28956759399 -9.28956759399 Force two-norm initial, final = 0.0564936 8.43209e-07 Force max component initial, final = 0.0520984 5.6094e-07 Final line search alpha, max atom move = 1 5.6094e-07 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 94.67 Neigh | 0.0044117 | 0.0044117 | 0.0044117 | 0.0 | 0.23 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 1.23 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.07434 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032868 -9.2836001 -9.2836001 10.969652 3.3396191 -2.4571314 32.026468 -9.2836001 0 1032900 -9.2840809 -9.2840809 -4.307766 -0.78065207 -8.1836715 -3.9589745 -9.2840809 0 1033000 -9.2841017 -9.2841017 -0.42679182 0.6133931 -0.77593452 -1.117834 -9.2841017 0 1033100 -9.2841124 -9.2841124 0.14822684 -0.050585983 0.67940646 -0.18413995 -9.2841124 0 1033200 -9.2841176 -9.2841176 0.12717561 -0.046636765 0.35853297 0.069630636 -9.2841176 0 1033300 -9.2841194 -9.2841194 0.0050188408 0.021401102 0.098479088 -0.10482367 -9.2841194 0 1033400 -9.2841194 -9.2841194 -0.017251703 0.00091224852 -0.058576381 0.0059090219 -9.2841194 0 1033500 -9.2841195 -9.2841195 0.017459136 0.011446372 0.024491395 0.016439642 -9.2841195 0 1033600 -9.2841195 -9.2841195 0.00051446498 0.0003356847 -0.00015826277 0.001365973 -9.2841195 0 1033700 -9.2841195 -9.2841195 0.0002238752 9.68684e-05 0.00042459407 0.00015016314 -9.2841195 0 1033800 -9.2841195 -9.2841195 2.0050496e-06 2.961277e-05 -8.4898739e-06 -1.5107747e-05 -9.2841195 0 1033849 -9.2841195 -9.2841195 8.0684814e-07 5.1241008e-07 9.531269e-07 9.5500744e-07 -9.2841195 0 Loop time of 2.16433 on 1 procs for 981 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2836000668 -9.28411945501 -9.28411945501 Force two-norm initial, final = 0.087573 4.37921e-09 Force max component initial, final = 0.0847632 2.52733e-09 Final line search alpha, max atom move = 1 2.52733e-09 Iterations, force evaluations = 981 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0333 | 2.0333 | 2.0333 | 0.0 | 93.95 Neigh | 0.0062463 | 0.0062463 | 0.0062463 | 0.0 | 0.29 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 1.16 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.09864 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1033849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033849 -9.2768089 -9.2768089 13.878195 2.3831671 -1.0763004 40.327719 -9.2768089 0 1033900 -9.2775692 -9.2775692 0.10387657 1.4430554 -1.6602722 0.52884651 -9.2775692 0 1034000 -9.2775916 -9.2775916 -0.11253853 -0.23821681 -0.09707619 -0.0023225792 -9.2775916 0 1034100 -9.2775917 -9.2775917 -0.0063781633 -0.03097653 -0.0019159153 0.013757955 -9.2775917 0 1034200 -9.2775917 -9.2775917 -0.00022161876 -5.1605986e-05 -0.00016750906 -0.00044574124 -9.2775917 0 1034300 -9.2775917 -9.2775917 0.0001641203 0.00014066946 0.00011158818 0.00024010327 -9.2775917 0 1034400 -9.2775917 -9.2775917 -1.1609614e-08 -3.0004359e-07 -2.4755444e-07 5.1276919e-07 -9.2775917 0 1034500 -9.2775917 -9.2775917 -6.1926609e-10 -2.5341465e-10 -9.3974002e-11 -1.5104096e-09 -9.2775917 0 1034548 -9.2775917 -9.2775917 -2.3974593e-11 -2.8261147e-11 -6.1377743e-11 1.771511e-11 -9.2775917 0 Loop time of 1.55536 on 1 procs for 699 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.276808868 -9.27759174139 -9.27759174139 Force two-norm initial, final = 0.109595 3.19524e-13 Force max component initial, final = 0.106775 1.62587e-13 Final line search alpha, max atom move = 1 1.62587e-13 Iterations, force evaluations = 699 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 93.55 Neigh | 0.010654 | 0.010654 | 0.010654 | 0.0 | 0.69 Comm | 0.019301 | 0.019301 | 0.019301 | 0.0 | 1.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.06964 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1034548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034548 -9.2698969 -9.2698969 15.369924 1.8307626 0.38842958 43.890581 -9.2698969 0 1034600 -9.2707648 -9.2707648 0.29471601 0.28622091 0.32212575 0.27580137 -9.2707648 0 1034700 -9.2707929 -9.2707929 -0.018398449 -0.054182814 -0.022357866 0.021345334 -9.2707929 0 1034800 -9.270793 -9.270793 -0.043507683 -0.063399914 0.022460713 -0.089583848 -9.270793 0 1034900 -9.270793 -9.270793 -0.0016009215 0.00074633937 -0.002538809 -0.0030102948 -9.270793 0 1035000 -9.270793 -9.270793 -0.00058045705 0.00021908319 9.7212648e-05 -0.002057667 -9.270793 0 1035100 -9.270793 -9.270793 -9.7808431e-05 0.00031013346 0.00025758822 -0.00086114696 -9.270793 0 1035200 -9.270793 -9.270793 1.5953617e-06 6.0167877e-06 1.4700324e-05 -1.5931027e-05 -9.270793 0 1035211 -9.270793 -9.270793 1.8638131e-05 2.3147718e-06 2.3650278e-05 2.9949343e-05 -9.270793 0 Loop time of 2.13038 on 1 procs for 663 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26989685531 -9.27079304407 -9.27079304407 Force two-norm initial, final = 0.119116 1.01507e-07 Force max component initial, final = 0.116266 7.93322e-08 Final line search alpha, max atom move = 1 7.93322e-08 Iterations, force evaluations = 663 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0042 | 2.0042 | 2.0042 | 0.0 | 94.08 Neigh | 0.016652 | 0.016652 | 0.016652 | 0.0 | 0.78 Comm | 0.046405 | 0.046405 | 0.046405 | 0.0 | 2.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.06234 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1035211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035211 -9.2634288 -9.2634288 14.612463 0.30990482 0.30250863 43.224977 -9.2634288 0 1035300 -9.2642724 -9.2642724 -0.70246443 -0.029349385 -1.1905924 -0.88745151 -9.2642724 0 1035400 -9.2642819 -9.2642819 -0.15004478 -0.17898946 -0.19120611 -0.079938769 -9.2642819 0 1035500 -9.2642819 -9.2642819 -0.014644904 -0.017458539 -0.036661128 0.010184956 -9.2642819 0 1035600 -9.264282 -9.264282 -0.0035624894 -0.001496167 -0.0090901293 -0.00010117184 -9.264282 0 1035700 -9.264282 -9.264282 -0.0042335999 0.0010696845 -0.0094650976 -0.0043053866 -9.264282 0 1035800 -9.264282 -9.264282 -0.0025839822 0.00033039627 -0.0038061322 -0.0042762108 -9.264282 0 1035900 -9.264282 -9.264282 -0.0022457865 -0.0020283001 -0.0044813174 -0.00022774192 -9.264282 0 1036000 -9.264282 -9.264282 -0.000443671 -0.00065135707 -0.00076702792 8.7371984e-05 -9.264282 0 1036100 -9.264282 -9.264282 8.6678152e-06 2.3560642e-05 1.6016289e-05 -1.3573485e-05 -9.264282 0 1036200 -9.264282 -9.264282 1.6393824e-09 -7.5073895e-08 4.3060109e-08 3.6931933e-08 -9.264282 0 1036249 -9.264282 -9.264282 -4.6214548e-07 -4.1623547e-09 -7.9754158e-07 -5.8473252e-07 -9.264282 0 Loop time of 2.5693 on 1 procs for 1038 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26342880234 -9.26428195389 -9.26428195389 Force two-norm initial, final = 0.117195 2.62864e-09 Force max component initial, final = 0.114568 2.11497e-09 Final line search alpha, max atom move = 1 2.11497e-09 Iterations, force evaluations = 1038 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3871 | 2.3871 | 2.3871 | 0.0 | 92.91 Neigh | 0.044268 | 0.044268 | 0.044268 | 0.0 | 1.72 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 1.55 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.04 Other | | 0.09687 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1036249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036249 -9.257653 -9.257653 13.396667 -1.5813381 0.89376181 40.877578 -9.257653 0 1036300 -9.2583716 -9.2583716 -0.013071298 -0.016911927 0.24477187 -0.26707383 -9.2583716 0 1036400 -9.2583953 -9.2583953 0.11591597 -0.0046091132 0.27818323 0.074173789 -9.2583953 0 1036500 -9.2583954 -9.2583954 0.014409541 0.024234692 -0.0065637231 0.025557655 -9.2583954 0 1036600 -9.2583955 -9.2583955 0.012055265 0.0021414288 0.020935949 0.013088418 -9.2583955 0 1036700 -9.2583955 -9.2583955 -0.00078122677 0.00020635447 0.00091784337 -0.0034678782 -9.2583955 0 1036800 -9.2583955 -9.2583955 0.001329038 0.00099906944 0.00098583603 0.0020022086 -9.2583955 0 1036900 -9.2583955 -9.2583955 -0.0011799218 -0.0028656223 -0.0018705714 0.0011964284 -9.2583955 0 1037000 -9.2583955 -9.2583955 0.00029761866 2.3038024e-05 0.00015662256 0.0007131954 -9.2583955 0 1037038 -9.2583955 -9.2583955 0.00045041951 0.0001493014 0.00051636353 0.00068559362 -9.2583955 0 Loop time of 1.8172 on 1 procs for 789 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 = -9.25765301731 -9.25839548785 -9.25839548785 Force two-norm initial, final = 0.110842 2.32992e-06 Force max component initial, final = 0.108408 1.81814e-06 Final line search alpha, max atom move = 1 1.81814e-06 Iterations, force evaluations = 789 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7229 | 1.7229 | 1.7229 | 0.0 | 94.81 Neigh | 0.0085771 | 0.0085771 | 0.0085771 | 0.0 | 0.47 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 1.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.06419 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1037038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037038 -9.2599867 -9.2599867 -2.8909667 -0.12606017 1.1954534 -9.7422932 -9.2599867 0 1037100 -9.2600366 -9.2600366 0.29710838 0.27581957 0.31629219 0.29921338 -9.2600366 0 1037200 -9.2600376 -9.2600376 -0.09350943 -0.15740999 -0.12746224 0.004343946 -9.2600376 0 1037300 -9.2600378 -9.2600378 0.022781776 0.095415469 0.024151125 -0.051221265 -9.2600378 0 1037400 -9.2600379 -9.2600379 0.024936584 0.10368264 -0.0041733394 -0.024699551 -9.2600379 0 1037500 -9.2600379 -9.2600379 0.0033557251 0.0026179759 -0.0046369034 0.012086103 -9.2600379 0 1037600 -9.2600379 -9.2600379 0.001780859 -0.0033422851 0.0067068361 0.0019780261 -9.2600379 0 1037642 -9.2600379 -9.2600379 0.00020151247 -0.00032201173 0.00050633108 0.00042021806 -9.2600379 0 Loop time of 1.57363 on 1 procs for 604 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 = -9.25998665169 -9.26003789952 -9.26003789952 Force two-norm initial, final = 0.0266016 1.95785e-06 Force max component initial, final = 0.0258506 1.34331e-06 Final line search alpha, max atom move = 1 1.34331e-06 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 95.60 Neigh | 0.004637 | 0.004637 | 0.004637 | 0.0 | 0.29 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 0.99 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.03 Other | | 0.04842 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037642 -9.2543337 -9.2543337 11.091467 -2.557127 0.62138601 35.210142 -9.2543337 0 1037700 -9.2548893 -9.2548893 -0.069178621 -0.10665945 0.027106144 -0.12798256 -9.2548893 0 1037800 -9.2548967 -9.2548967 -0.11846465 -0.085186359 -0.090920514 -0.17928707 -9.2548967 0 1037900 -9.2548977 -9.2548977 -0.18846274 -0.18098305 -0.24991103 -0.13449413 -9.2548977 0 1038000 -9.2548998 -9.2548998 -0.021498136 0.34065153 -0.28014535 -0.12500059 -9.2548998 0 1038100 -9.2549003 -9.2549003 0.0027445712 0.0032615356 0.002065827 0.002906351 -9.2549003 0 1038200 -9.2549003 -9.2549003 -0.00061399929 -0.00069847294 -0.00042163738 -0.00072188755 -9.2549003 0 1038291 -9.2549003 -9.2549003 -7.6682448e-05 -0.00018195688 -4.1895418e-05 -6.1950403e-06 -9.2549003 0 Loop time of 1.32996 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2543337269 -9.25490030151 -9.25490030151 Force two-norm initial, final = 0.0957031 4.98552e-07 Force max component initial, final = 0.0934151 4.8301e-07 Final line search alpha, max atom move = 1 4.8301e-07 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 94.37 Neigh | 0.0058222 | 0.0058222 | 0.0058222 | 0.0 | 0.44 Comm | 0.016684 | 0.016684 | 0.016684 | 0.0 | 1.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.05164 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1038291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038291 -9.2500732 -9.2500732 9.7786509 -2.0786377 0.77335608 30.641234 -9.2500732 0 1038300 -9.2503705 -9.2503705 11.326817 17.475455 12.076849 4.4281473 -9.2503705 0 1038400 -9.2505002 -9.2505002 0.1390914 0.054013402 0.60334228 -0.24008149 -9.2505002 0 1038500 -9.250503 -9.250503 0.044848674 0.24290034 -0.04963106 -0.058723262 -9.250503 0 1038600 -9.2505035 -9.2505035 0.03935538 -0.0033908236 -0.043633783 0.16509075 -9.2505035 0 1038700 -9.2505038 -9.2505038 -0.0069052716 0.0077623135 -0.011392842 -0.017085287 -9.2505038 0 1038800 -9.2505038 -9.2505038 -0.0005309882 -0.0001241702 -3.1079741e-05 -0.0014377147 -9.2505038 0 1038900 -9.2505038 -9.2505038 -8.6989743e-06 -1.0794161e-05 -2.164057e-06 -1.3138705e-05 -9.2505038 0 1038997 -9.2505038 -9.2505038 7.1304467e-10 3.0388478e-09 -3.0304647e-10 -5.9666727e-10 -9.2505038 0 Loop time of 1.4631 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 = -9.25007316297 -9.25050382687 -9.25050382687 Force two-norm initial, final = 0.0832658 1.34259e-09 Force max component initial, final = 0.0813313 2.92519e-10 Final line search alpha, max atom move = 0.5 1.4626e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 94.43 Neigh | 0.0053191 | 0.0053191 | 0.0053191 | 0.0 | 0.36 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 1.25 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.05703 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1038997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038997 -9.2465565 -9.2465565 7.4727056 -2.5200414 0.2683505 24.669808 -9.2465565 0 1039000 -9.2465798 -9.2465798 5.9088827 2.8899391 1.9886403 12.848069 -9.2465798 0 1039100 -9.246854 -9.246854 0.0032621775 0.084816967 0.060728952 -0.13575939 -9.246854 0 1039200 -9.246855 -9.246855 -0.085986024 -0.10022291 -0.11010636 -0.047628799 -9.246855 0 1039300 -9.246855 -9.246855 0.0026524052 0.0040638158 0.0034421736 0.00045122627 -9.246855 0 1039397 -9.246855 -9.246855 -2.7614073e-06 -1.718403e-05 3.3986206e-05 -2.5086397e-05 -9.246855 0 Loop time of 0.808825 on 1 procs for 400 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24655651364 -9.24685497049 -9.24685497049 Force two-norm initial, final = 0.0672825 4.73284e-07 Force max component initial, final = 0.065509 9.02776e-08 Final line search alpha, max atom move = 0.5 4.51388e-08 Iterations, force evaluations = 400 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76019 | 0.76019 | 0.76019 | 0.0 | 93.99 Neigh | 0.0069401 | 0.0069401 | 0.0069401 | 0.0 | 0.86 Comm | 0.010223 | 0.010223 | 0.010223 | 0.0 | 1.26 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.05 Other | | 0.03104 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1039397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039397 -9.2437715 -9.2437715 5.7995892 -2.2664971 0.13016057 19.535104 -9.2437715 0 1039400 -9.2437865 -9.2437865 4.7226933 2.1585277 1.3643661 10.645186 -9.2437865 0 1039500 -9.243958 -9.243958 -0.044878537 0.058627488 -0.11279915 -0.080463951 -9.243958 0 1039600 -9.2439584 -9.2439584 0.048130054 0.035123233 0.074686271 0.034580659 -9.2439584 0 1039700 -9.2439584 -9.2439584 -0.0021409053 -0.0050943713 -0.0064358101 0.0051074655 -9.2439584 0 1039800 -9.2439584 -9.2439584 -0.0064138638 -0.0082057308 -0.0099877962 -0.0010480643 -9.2439584 0 1039900 -9.2439584 -9.2439584 -5.6304621e-05 -1.6916802e-05 -0.0014613554 0.0013093583 -9.2439584 0 1040000 -9.2439584 -9.2439584 6.2692132e-06 8.344491e-06 7.3691264e-07 9.7262361e-06 -9.2439584 0 1040100 -9.2439584 -9.2439584 5.1996973e-09 2.6464785e-08 -1.8635658e-08 7.7699642e-09 -9.2439584 0 1040101 -9.2439584 -9.2439584 5.1996973e-09 2.6464785e-08 -1.8635658e-08 7.7699642e-09 -9.2439584 0 Loop time of 2.38665 on 1 procs for 704 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24377153283 -9.24395838508 -9.24395838508 Force two-norm initial, final = 0.0533708 5.55844e-10 Force max component initial, final = 0.051893 1.00886e-10 Final line search alpha, max atom move = 0.5 5.04429e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2299 | 2.2299 | 2.2299 | 0.0 | 93.43 Neigh | 0.004107 | 0.004107 | 0.004107 | 0.0 | 0.17 Comm | 0.034316 | 0.034316 | 0.034316 | 0.0 | 1.44 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.1175 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040101 -9.2416626 -9.2416626 4.8362064 -1.3989217 0.40030989 15.507231 -9.2416626 0 1040200 -9.2417755 -9.2417755 0.32324024 0.89061592 0.80248473 -0.72337995 -9.2417755 0 1040300 -9.2417766 -9.2417766 0.0081117661 0.026402587 0.019958928 -0.022026216 -9.2417766 0 1040400 -9.2417766 -9.2417766 0.013033776 0.024476605 0.040890134 -0.026265412 -9.2417766 0 1040500 -9.2417766 -9.2417766 -0.0052817627 -0.010975605 -0.008991149 0.0041214656 -9.2417766 0 1040600 -9.2417766 -9.2417766 -0.0026866063 -0.00054715348 -0.002908407 -0.0046042583 -9.2417766 0 1040700 -9.2417766 -9.2417766 0.0003735489 0.0011940351 0.0010086366 -0.0010820249 -9.2417766 0 1040800 -9.2417766 -9.2417766 8.0871257e-05 4.551533e-05 9.6028856e-05 0.00010106959 -9.2417766 0 1040822 -9.2417766 -9.2417766 7.2568862e-08 4.3934877e-06 3.0858046e-06 -7.2615856e-06 -9.2417766 0 Loop time of 2.12003 on 1 procs for 721 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24166256423 -9.24177663575 -9.24177663575 Force two-norm initial, final = 0.0422132 1.24299e-07 Force max component initial, final = 0.0412047 2.44334e-08 Final line search alpha, max atom move = 0.5 1.22167e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9724 | 1.9724 | 1.9724 | 0.0 | 93.04 Neigh | 0.0040269 | 0.0040269 | 0.0040269 | 0.0 | 0.19 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 0.94 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.03 Other | | 0.1229 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1040822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040822 -9.2402219 -9.2402219 3.3031337 -0.99120575 0.26798478 10.632622 -9.2402219 0 1040900 -9.2402759 -9.2402759 -0.032226392 0.05810602 0.0043931013 -0.1591783 -9.2402759 0 1041000 -9.2402763 -9.2402763 -0.057818922 0.0013939777 -0.096023341 -0.078827403 -9.2402763 0 1041100 -9.2402763 -9.2402763 0.0060905165 0.012256661 -0.0039881404 0.010003029 -9.2402763 0 1041158 -9.2402763 -9.2402763 0.00056450951 0.00016156972 0.0012584008 0.00027355802 -9.2402763 0 Loop time of 0.818761 on 1 procs for 336 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2402218617 -9.24027632644 -9.24027632644 Force two-norm initial, final = 0.0289515 4.03489e-06 Force max component initial, final = 0.0282587 3.34498e-06 Final line search alpha, max atom move = 1 3.34498e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77807 | 0.77807 | 0.77807 | 0.0 | 95.03 Neigh | 0.0033357 | 0.0033357 | 0.0033357 | 0.0 | 0.41 Comm | 0.0090392 | 0.0090392 | 0.0090392 | 0.0 | 1.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.04 Other | | 0.02795 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041158 -9.2394195 -9.2394195 1.833386 -0.55226406 0.13923659 5.9131856 -9.2394195 0 1041200 -9.2394359 -9.2394359 0.15710435 0.22240941 0.1595769 0.089326754 -9.2394359 0 1041300 -9.2394366 -9.2394366 0.072672124 0.01573325 0.05753949 0.14474363 -9.2394366 0 1041400 -9.2394366 -9.2394366 0.00065282826 -0.0012654977 -0.0052384188 0.0084624012 -9.2394366 0 1041500 -9.2394366 -9.2394366 -0.0017381729 -0.0028773031 -0.0020307786 -0.00030643681 -9.2394366 0 1041600 -9.2394366 -9.2394366 0.00079411118 -0.00061525316 0.00155556 0.0014420267 -9.2394366 0 1041700 -9.2394366 -9.2394366 3.8605215e-05 6.9035268e-05 -5.0754935e-05 9.7535313e-05 -9.2394366 0 1041783 -9.2394366 -9.2394366 -4.5464279e-06 -7.0591601e-06 -2.0811891e-07 -6.3720048e-06 -9.2394366 0 Loop time of 1.58026 on 1 procs for 625 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23941949339 -9.23943660005 -9.23943660005 Force two-norm initial, final = 0.016101 2.69957e-08 Force max component initial, final = 0.0157182 1.87662e-08 Final line search alpha, max atom move = 1 1.87662e-08 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 94.03 Neigh | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.14 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 1.06 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.04 Other | | 0.07464 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041783 -9.239244 -9.239244 0.41547729 -0.10545849 0.011503459 1.3403869 -9.239244 0 1041800 -9.2392447 -9.2392447 -0.010075493 0.021004853 -0.024415666 -0.026815667 -9.2392447 0 1041900 -9.2392449 -9.2392449 -0.0068397917 0.00042470716 -0.014811399 -0.0061326834 -9.2392449 0 1042000 -9.2392449 -9.2392449 0.0016214686 -0.0018419496 0.0049361111 0.0017702444 -9.2392449 0 1042100 -9.2392449 -9.2392449 0.00016879106 0.00059620747 5.2856698e-05 -0.00014269098 -9.2392449 0 1042200 -9.2392449 -9.2392449 0.0002537571 -0.00030127485 -9.0236718e-05 0.0011527829 -9.2392449 0 1042300 -9.2392449 -9.2392449 -4.3862342e-06 -2.1203146e-05 -9.7924136e-07 9.0236851e-06 -9.2392449 0 1042316 -9.2392449 -9.2392449 8.6160447e-08 6.5181838e-07 -1.5882009e-07 -2.3451695e-07 -9.2392449 0 Loop time of 1.59729 on 1 procs for 533 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23924397367 -9.23924487166 -9.23924487166 Force two-norm initial, final = 0.00364481 2.16595e-09 Force max component initial, final = 0.00356329 1.73283e-09 Final line search alpha, max atom move = 1 1.73283e-09 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.03 Other | | 0.08069 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042316 -9.2396932 -9.2396932 -0.96121978 0.33107531 -0.11133174 -3.1034029 -9.2396932 0 1042400 -9.239698 -9.239698 0.062456222 0.069583746 -0.023477835 0.14126275 -9.239698 0 1042500 -9.2396981 -9.2396981 -0.0045213584 -0.0085962221 -0.0031884017 -0.0017794515 -9.2396981 0 1042600 -9.2396981 -9.2396981 0.00035988208 0.0016812662 0.0006637079 -0.0012653278 -9.2396981 0 1042700 -9.2396981 -9.2396981 0.0003457409 0.00021425044 0.00024080359 0.00058216867 -9.2396981 0 1042800 -9.2396981 -9.2396981 -7.1398495e-06 4.6316888e-05 3.6744168e-05 -0.0001044806 -9.2396981 0 1042900 -9.2396981 -9.2396981 -8.0742714e-07 -1.7826546e-06 -1.7196781e-06 1.0800513e-06 -9.2396981 0 1043000 -9.2396981 -9.2396981 1.5674217e-06 2.121254e-06 2.2822797e-06 2.9873143e-07 -9.2396981 0 1043027 -9.2396981 -9.2396981 -6.7559534e-11 -6.6746508e-09 1.722703e-09 4.7492692e-09 -9.2396981 0 Loop time of 2.25871 on 1 procs for 711 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 = -9.23969318369 -9.23969806476 -9.23969806476 Force two-norm initial, final = 0.00846344 3.22705e-10 Force max component initial, final = 0.00825026 6.09481e-11 Final line search alpha, max atom move = 0.5 3.0474e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1635 | 2.1635 | 2.1635 | 0.0 | 95.79 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.03 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 0.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.07444 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043027 -9.2407743 -9.2407743 -2.3094493 0.74052204 -0.23063889 -7.438231 -9.2407743 0 1043100 -9.2408028 -9.2408028 -0.0038914825 -0.073451244 0.02339558 0.038381216 -9.2408028 0 1043200 -9.2408029 -9.2408029 0.02092917 0.0085288437 0.011604744 0.042653922 -9.2408029 0 1043300 -9.2408029 -9.2408029 0.00069854873 0.0012650232 0.00041025573 0.00042036723 -9.2408029 0 1043355 -9.2408029 -9.2408029 -0.00044378784 -0.00050459169 -0.00050398525 -0.00032278658 -9.2408029 0 Loop time of 0.951775 on 1 procs for 328 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 = -9.2407742555 -9.24080285839 -9.24080285839 Force two-norm initial, final = 0.0202683 2.09999e-06 Force max component initial, final = 0.0197732 1.3412e-06 Final line search alpha, max atom move = 1 1.3412e-06 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89849 | 0.89849 | 0.89849 | 0.0 | 94.40 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.16 Comm | 0.0085566 | 0.0085566 | 0.0085566 | 0.0 | 0.90 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.03 Other | | 0.04283 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043355 -9.2425031 -9.2425031 -3.6401178 1.1060585 -0.34657908 -11.679833 -9.2425031 0 1043400 -9.2425726 -9.2425726 0.43667854 0.30394049 1.2788348 -0.27273969 -9.2425726 0 1043500 -9.242575 -9.242575 -0.022114064 0.045152726 -0.037064111 -0.074430808 -9.242575 0 1043600 -9.2425751 -9.2425751 -0.0091853526 -0.013097199 -0.006780489 -0.0076783703 -9.2425751 0 1043700 -9.2425751 -9.2425751 -0.0059932666 -0.012289001 -0.013920102 0.0082293034 -9.2425751 0 1043800 -9.2425751 -9.2425751 0.0010705269 0.0018159914 0.004038491 -0.0026429017 -9.2425751 0 1043900 -9.2425751 -9.2425751 -0.00059333445 -0.00024875165 -0.00057517853 -0.00095607318 -9.2425751 0 1043904 -9.2425751 -9.2425751 -7.5522212e-06 7.6601633e-07 5.5237927e-05 -7.8660607e-05 -9.2425751 0 Loop time of 1.23122 on 1 procs for 549 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2425031175 -9.24257506882 -9.24257506882 Force two-norm initial, final = 0.0318107 3.15552e-07 Force max component initial, final = 0.0310451 2.0908e-07 Final line search alpha, max atom move = 1 2.0908e-07 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 94.64 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 0.47 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 1.17 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.04 Other | | 0.04518 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1043904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043904 -9.2449029 -9.2449029 -4.9586686 1.4114475 -0.45600977 -15.831444 -9.2449029 0 1044000 -9.2450374 -9.2450374 -0.088305055 -0.097540752 -0.12189855 -0.045475868 -9.2450374 0 1044100 -9.2450378 -9.2450378 -0.11830705 -0.048909739 -0.16539191 -0.14061949 -9.2450378 0 1044200 -9.2450379 -9.2450379 -0.0024887352 -0.012991942 0.0083592584 -0.002833522 -9.2450379 0 1044300 -9.2450379 -9.2450379 -0.010149924 -0.023376331 -0.015885703 0.0088122608 -9.2450379 0 1044400 -9.2450379 -9.2450379 -0.0028008816 -0.0053812892 0.00046043044 -0.0034817859 -9.2450379 0 1044500 -9.2450379 -9.2450379 -0.00058848866 0.00019364643 -0.0001117423 -0.0018473701 -9.2450379 0 1044600 -9.2450379 -9.2450379 -5.5984391e-05 9.2205486e-06 -0.00011451222 -6.2661503e-05 -9.2450379 0 1044646 -9.2450379 -9.2450379 4.5598927e-05 7.9983891e-05 5.3504555e-05 3.3083363e-06 -9.2450379 0 Loop time of 1.55323 on 1 procs for 742 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24490290427 -9.24503787433 -9.24503787433 Force two-norm initial, final = 0.0430957 2.56256e-07 Force max component initial, final = 0.0420723 2.12498e-07 Final line search alpha, max atom move = 1 2.12498e-07 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 94.58 Neigh | 0.006603 | 0.006603 | 0.006603 | 0.0 | 0.43 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 1.29 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.04 Other | | 0.0567 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044646 -9.24801 -9.24801 -5.650706 2.4271728 -0.42889106 -18.9504 -9.24801 0 1044700 -9.2482056 -9.2482056 -0.13528255 -0.24766514 0.70461835 -0.86280085 -9.2482056 0 1044800 -9.2482133 -9.2482133 0.019276522 0.13289792 -0.60352891 0.52846056 -9.2482133 0 1044900 -9.2482164 -9.2482164 -0.30013997 -0.28885246 -0.29352981 -0.31803764 -9.2482164 0 1045000 -9.2482174 -9.2482174 -0.26424128 -0.27972057 -0.18780798 -0.32519528 -9.2482174 0 1045100 -9.2482181 -9.2482181 0.032338056 0.030005127 0.010600596 0.056408445 -9.2482181 0 1045200 -9.2482181 -9.2482181 0.0013781009 0.001731501 -0.00013998641 0.0025427881 -9.2482181 0 1045300 -9.2482181 -9.2482181 9.8762803e-06 7.1971426e-06 9.4617478e-06 1.2969951e-05 -9.2482181 0 1045313 -9.2482181 -9.2482181 1.904722e-05 1.202271e-05 5.8505048e-05 -1.3386097e-05 -9.2482181 0 Loop time of 1.54691 on 1 procs for 667 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24800996306 -9.2482180852 -9.2482180852 Force two-norm initial, final = 0.0518587 1.63593e-07 Force max component initial, final = 0.050348 1.55393e-07 Final line search alpha, max atom move = 1 1.55393e-07 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 94.95 Neigh | 0.0054758 | 0.0054758 | 0.0054758 | 0.0 | 0.35 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 1.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.05443 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1045313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045313 -9.2518651 -9.2518651 -6.9621369 2.5307504 -0.51949815 -22.897663 -9.2518651 0 1045400 -9.2521688 -9.2521688 -0.08958757 -0.56052249 -0.25773052 0.54949029 -9.2521688 0 1045500 -9.2521707 -9.2521707 0.061147664 0.064956656 0.053258883 0.065227453 -9.2521707 0 1045600 -9.2521708 -9.2521708 -0.014898842 -0.023059777 0.053145906 -0.074782656 -9.2521708 0 1045700 -9.2521708 -9.2521708 -0.029917595 0.029824802 -0.070900509 -0.048677078 -9.2521708 0 1045800 -9.2521709 -9.2521709 -0.0014037351 0.004537204 -0.0023258475 -0.0064225618 -9.2521709 0 1045900 -9.2521709 -9.2521709 -1.7069397e-05 -9.5739184e-05 0.0001611839 -0.00011665291 -9.2521709 0 1045907 -9.2521709 -9.2521709 4.5115353e-05 0.0001148876 7.8467026e-05 -5.8008567e-05 -9.2521709 0 Loop time of 1.33302 on 1 procs for 594 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25186510359 -9.25217086495 -9.25217086495 Force two-norm initial, final = 0.0625176 5.29611e-07 Force max component initial, final = 0.0608155 3.05008e-07 Final line search alpha, max atom move = 1 3.05008e-07 Iterations, force evaluations = 594 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 94.41 Neigh | 0.0092285 | 0.0092285 | 0.0092285 | 0.0 | 0.69 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 1.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.04 Other | | 0.04866 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1045907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045907 -9.2564375 -9.2564375 -8.7936903 1.6911025 -0.69900461 -27.373169 -9.2564375 0 1046000 -9.2568659 -9.2568659 -0.54254817 -0.12556638 -0.48464196 -1.0174362 -9.2568659 0 1046100 -9.2568688 -9.2568688 0.16076493 0.12410509 0.19354496 0.16464473 -9.2568688 0 1046200 -9.2568689 -9.2568689 -0.013738696 -0.036369798 -0.033338492 0.028492204 -9.2568689 0 1046300 -9.2568689 -9.2568689 -0.00079105882 -0.0002014366 -0.0040622042 0.0018904644 -9.2568689 0 1046400 -9.2568689 -9.2568689 -5.6488115e-05 0.00041381451 -9.1460912e-06 -0.00057413277 -9.2568689 0 1046500 -9.2568689 -9.2568689 3.1979605e-05 -4.6891427e-06 -2.2805815e-05 0.00012343377 -9.2568689 0 1046563 -9.2568689 -9.2568689 3.7026183e-07 4.5746571e-07 -1.2533188e-06 1.9066385e-06 -9.2568689 0 Loop time of 1.39311 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 = -9.25643750617 -9.25686892159 -9.25686892159 Force two-norm initial, final = 0.0743578 6.60078e-09 Force max component initial, final = 0.0726758 5.0622e-09 Final line search alpha, max atom move = 1 5.0622e-09 Iterations, force evaluations = 656 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 93.93 Neigh | 0.012511 | 0.012511 | 0.012511 | 0.0 | 0.90 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 1.27 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.05355 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1046563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046563 -9.2617611 -9.2617611 -10.244011 1.1353083 -0.54236858 -31.324972 -9.2617611 0 1046600 -9.2622844 -9.2622844 0.59521508 3.0873644 -3.3078332 2.0061141 -9.2622844 0 1046700 -9.2623228 -9.2623228 0.027357329 0.09775926 0.015142279 -0.030829552 -9.2623228 0 1046800 -9.2623231 -9.2623231 -0.0072772189 0.10342218 -0.10541282 -0.019841023 -9.2623231 0 1046900 -9.2623231 -9.2623231 0.002366242 0.0072573683 0.0026606117 -0.002819254 -9.2623231 0 1047000 -9.2623231 -9.2623231 0.00043330059 0.00034700983 0.00049475904 0.00045813289 -9.2623231 0 1047007 -9.2623231 -9.2623231 0.00015858466 0.00019461526 4.7196969e-05 0.00023394175 -9.2623231 0 Loop time of 0.91563 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 = -9.26176109806 -9.26232310255 -9.26232310255 Force two-norm initial, final = 0.0849042 9.84112e-07 Force max component initial, final = 0.0831308 6.20855e-07 Final line search alpha, max atom move = 1 6.20855e-07 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85757 | 0.85757 | 0.85757 | 0.0 | 93.66 Neigh | 0.010248 | 0.010248 | 0.010248 | 0.0 | 1.12 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 1.30 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.04 Other | | 0.03538 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1047007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047007 -9.2678014 -9.2678014 -10.584188 1.0882497 -0.59565509 -32.24516 -9.2678014 0 1047100 -9.2684254 -9.2684254 0.71059528 0.51248438 1.0668099 0.55249152 -9.2684254 0 1047200 -9.2684351 -9.2684351 -0.27245247 -0.47480346 0.17793858 -0.52049254 -9.2684351 0 1047300 -9.2684374 -9.2684374 -0.49982443 -0.63021499 -0.47647526 -0.39278306 -9.2684374 0 1047400 -9.2684417 -9.2684417 0.034243819 0.008781854 0.11779634 -0.023846742 -9.2684417 0 1047500 -9.2684418 -9.2684418 0.015481855 0.032268228 0.031132717 -0.016955379 -9.2684418 0 1047600 -9.2684418 -9.2684418 0.002946505 0.0054682748 0.0050591117 -0.0016878715 -9.2684418 0 1047700 -9.2684418 -9.2684418 2.2684842e-05 5.4252144e-05 3.1199197e-05 -1.7396815e-05 -9.2684418 0 1047716 -9.2684418 -9.2684418 3.7493242e-06 7.3625155e-05 -8.4000511e-05 2.1623329e-05 -9.2684418 0 Loop time of 1.43933 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 = energy tolerance Energy initial, next-to-last, final = -9.26780142946 -9.26844178626 -9.26844178626 Force two-norm initial, final = 0.0875456 3.06733e-07 Force max component initial, final = 0.0855294 2.22707e-07 Final line search alpha, max atom move = 1 2.22707e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3542 | 1.3542 | 1.3542 | 0.0 | 94.09 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 0.71 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.0558 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1047716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047716 -9.274284 -9.274284 -12.330725 -0.99387938 -1.0253564 -34.972939 -9.274284 0 1047800 -9.2749883 -9.2749883 -0.10002743 -0.83603679 0.73771837 -0.20176388 -9.2749883 0 1047900 -9.2750041 -9.2750041 0.079583378 0.38526794 -0.1816689 0.035151096 -9.2750041 0 1048000 -9.2750109 -9.2750109 -0.3091875 -0.015322496 -1.1446249 0.23238489 -9.2750109 0 1048100 -9.2750131 -9.2750131 0.4042264 0.50092033 0.54790617 0.16385269 -9.2750131 0 1048200 -9.2750133 -9.2750133 6.7450549e-05 0.0010926182 0.0010147427 -0.0019050092 -9.2750133 0 1048300 -9.2750133 -9.2750133 -0.0026775334 0.00081267836 -5.7663952e-05 -0.0087876146 -9.2750133 0 1048400 -9.2750133 -9.2750133 -5.9993174e-05 -4.9203866e-05 -5.3374446e-05 -7.7401211e-05 -9.2750133 0 1048500 -9.2750133 -9.2750133 1.3458709e-07 -4.5378943e-06 3.1410788e-06 1.8005767e-06 -9.2750133 0 1048600 -9.2750133 -9.2750133 1.9871247e-06 3.1779042e-06 1.0067293e-06 1.7767405e-06 -9.2750133 0 1048700 -9.2750133 -9.2750133 -1.2912148e-07 -1.4266652e-08 -2.2402702e-07 -1.4907077e-07 -9.2750133 0 1048773 -9.2750133 -9.2750133 9.8302835e-10 6.8964564e-10 1.0339082e-09 1.2255312e-09 -9.2750133 0 Loop time of 3.31958 on 1 procs for 1057 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27428395247 -9.27501328487 -9.27501328487 Force two-norm initial, final = 0.0948052 7.83185e-11 Force max component initial, final = 0.0927169 1.90282e-11 Final line search alpha, max atom move = 0.5 9.51408e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1365 | 3.1365 | 3.1365 | 0.0 | 94.49 Neigh | 0.012835 | 0.012835 | 0.012835 | 0.0 | 0.39 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 1.37 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.03 Other | | 0.1233 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 30 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 : 1048773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048773 -9.2808541 -9.2808541 -11.518074 -1.6585997 0.055535694 -32.951157 -9.2808541 0 1048800 -9.2814676 -9.2814676 -0.67689362 -0.67375332 -0.30527882 -1.0516487 -9.2814676 0 1048900 -9.2815207 -9.2815207 0.20273232 0.39594143 0.49177777 -0.27952223 -9.2815207 0 1049000 -9.2815227 -9.2815227 0.15972671 0.34556034 0.13097875 0.0026410529 -9.2815227 0 1049100 -9.2815233 -9.2815233 0.18986133 0.18498673 0.11250774 0.27208953 -9.2815233 0 1049200 -9.2815239 -9.2815239 -0.0082596827 -0.0071745139 -0.0068994992 -0.010705035 -9.2815239 0 1049300 -9.2815239 -9.2815239 0.018007855 0.017907973 0.00978204 0.026333551 -9.2815239 0 1049400 -9.2815239 -9.2815239 -0.0011226857 -0.0015698374 -0.0013757872 -0.00042243245 -9.2815239 0 1049500 -9.2815239 -9.2815239 -2.6883738e-05 -1.8731336e-05 -1.4041993e-05 -4.7877884e-05 -9.2815239 0 1049600 -9.2815239 -9.2815239 1.3470284e-05 2.8945711e-05 2.838361e-05 -1.6918471e-05 -9.2815239 0 1049669 -9.2815239 -9.2815239 2.237674e-05 2.3748966e-05 3.0695751e-05 1.2685501e-05 -9.2815239 0 Loop time of 2.75558 on 1 procs for 896 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 = -9.28085412004 -9.2815239277 -9.2815239277 Force two-norm initial, final = 0.089442 1.08402e-07 Force max component initial, final = 0.0873073 8.12925e-08 Final line search alpha, max atom move = 1 8.12925e-08 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.614 | 2.614 | 2.614 | 0.0 | 94.86 Neigh | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.61 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 0.93 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.03 Other | | 0.09822 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1049669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049669 -9.2867062 -9.2867062 -9.8415033 -2.1819842 0.98850432 -28.33103 -9.2867062 0 1049700 -9.2871608 -9.2871608 -0.39217207 -1.1322267 0.32668824 -0.37097774 -9.2871608 0 1049800 -9.2871998 -9.2871998 -0.52589591 0.28911186 -1.582226 -0.28457362 -9.2871998 0 1049900 -9.2872017 -9.2872017 -0.15065352 -0.27744214 0.031134319 -0.20565275 -9.2872017 0 1050000 -9.287202 -9.287202 -0.10516754 0.02598307 -0.1945079 -0.14697778 -9.287202 0 1050100 -9.287202 -9.287202 -0.011443929 -0.0063065792 -0.015566228 -0.012458979 -9.287202 0 1050200 -9.287202 -9.287202 -0.0013103879 -0.0036131513 -9.5866948e-05 -0.00022214536 -9.287202 0 1050300 -9.287202 -9.287202 7.5005353e-06 6.666469e-05 -7.4083942e-05 2.9920858e-05 -9.287202 0 1050301 -9.287202 -9.287202 0.00019835931 0.00018234353 0.00023773113 0.00017500328 -9.287202 0 Loop time of 1.72272 on 1 procs for 632 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 = -9.28670615013 -9.28720201213 -9.28720201213 Force two-norm initial, final = 0.0770831 9.19415e-07 Force max component initial, final = 0.0750274 6.29306e-07 Final line search alpha, max atom move = 1 6.29306e-07 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 94.14 Neigh | 0.010897 | 0.010897 | 0.010897 | 0.0 | 0.63 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 0.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.04 Other | | 0.07222 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1050301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050301 -9.2909528 -9.2909528 -6.751834 -2.8483788 2.3493375 -19.756461 -9.2909528 0 1050400 -9.29119 -9.29119 -0.010604695 0.031113714 -0.40679207 0.34386427 -9.29119 0 1050500 -9.2911903 -9.2911903 -0.0024712843 -0.0077450674 0.0037599801 -0.0034287654 -9.2911903 0 1050600 -9.2911903 -9.2911903 -0.00010805498 -0.00026661787 -0.00041299576 0.00035544869 -9.2911903 0 1050659 -9.2911903 -9.2911903 -1.6440222e-07 3.9456615e-06 7.5976177e-06 -1.2036486e-05 -9.2911903 0 Loop time of 0.80047 on 1 procs for 358 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29095281339 -9.29119032343 -9.29119032343 Force two-norm initial, final = 0.0544651 1.71946e-07 Force max component initial, final = 0.052298 4.29352e-08 Final line search alpha, max atom move = 0.5 2.14676e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74952 | 0.74952 | 0.74952 | 0.0 | 93.64 Neigh | 0.010477 | 0.010477 | 0.010477 | 0.0 | 1.31 Comm | 0.010291 | 0.010291 | 0.010291 | 0.0 | 1.29 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.04 Other | | 0.02978 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1050659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050659 -9.2927584 -9.2927584 -2.9790061 -4.7292075 3.7479037 -7.9557146 -9.2927584 0 1050700 -9.2927951 -9.2927951 0.91633149 1.1769368 0.97549392 0.59656372 -9.2927951 0 1050800 -9.2927964 -9.2927964 0.038149414 0.047959554 0.044183186 0.022305502 -9.2927964 0 1050900 -9.2927964 -9.2927964 -0.022060268 -0.025654525 -0.015327468 -0.025198811 -9.2927964 0 1051000 -9.2927964 -9.2927964 0.015840419 0.024068121 -0.0010367699 0.024489906 -9.2927964 0 1051100 -9.2927964 -9.2927964 -0.00055925944 -0.00041378512 -0.00068073555 -0.00058325766 -9.2927964 0 1051200 -9.2927964 -9.2927964 0.00022801771 0.00040217294 0.00024016804 4.171214e-05 -9.2927964 0 1051300 -9.2927964 -9.2927964 -3.070382e-05 -2.948621e-05 -1.8866542e-05 -4.3758706e-05 -9.2927964 0 1051365 -9.2927964 -9.2927964 -4.562874e-11 -1.3920198e-08 1.9850766e-08 -6.0674541e-09 -9.2927964 0 Loop time of 1.58868 on 1 procs for 706 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29275838162 -9.29279642106 -9.29279642106 Force two-norm initial, final = 0.026845 7.47727e-09 Force max component initial, final = 0.0210541 1.76832e-09 Final line search alpha, max atom move = 0.5 8.84159e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 95.05 Neigh | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.10 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 1.15 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.04 Other | | 0.05798 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051365 -9.2919113 -9.2919113 1.5696241 -5.4552095 5.1435504 5.0205315 -9.2919113 0 1051400 -9.2919269 -9.2919269 0.32913241 -0.45065852 1.0034448 0.43461094 -9.2919269 0 1051500 -9.2919277 -9.2919277 0.012655817 0.012679005 0.012678294 0.012610152 -9.2919277 0 1051600 -9.2919277 -9.2919277 0.00010045628 0.00031637275 0.00058720896 -0.00060221288 -9.2919277 0 1051700 -9.2919277 -9.2919277 -6.6431199e-06 5.475908e-06 -1.2015268e-05 -1.3389999e-05 -9.2919277 0 1051720 -9.2919277 -9.2919277 -1.3855045e-07 -1.2200054e-07 -1.7771931e-07 -1.1593149e-07 -9.2919277 0 Loop time of 0.782904 on 1 procs for 355 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29191131659 -9.29192772017 -9.29192772017 Force two-norm initial, final = 0.0240658 1.34053e-08 Force max component initial, final = 0.0144351 3.17541e-09 Final line search alpha, max atom move = 0.5 1.5877e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72848 | 0.72848 | 0.72848 | 0.0 | 93.05 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Comm | 0.024722 | 0.024722 | 0.024722 | 0.0 | 3.16 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.04 Other | | 0.0286 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051720 -9.2889846 -9.2889846 5.4045676 -5.6678233 6.0208027 15.860724 -9.2889846 0 1051800 -9.2891211 -9.2891211 0.16756329 0.25857505 0.09299477 0.15112005 -9.2891211 0 1051900 -9.289122 -9.289122 -0.005544404 0.032617282 -0.012387074 -0.03686342 -9.289122 0 1052000 -9.2891222 -9.2891222 -0.024733564 -0.0055749489 -0.032039642 -0.036586102 -9.2891222 0 1052100 -9.2891223 -9.2891223 -0.048816506 -0.039602488 -0.011826846 -0.095020185 -9.2891223 0 1052200 -9.2891223 -9.2891223 0.0015890038 0.0032104361 0.0026176791 -0.0010611037 -9.2891223 0 1052300 -9.2891223 -9.2891223 0.0015776171 0.0021310092 0.0023793375 0.0002225045 -9.2891223 0 1052400 -9.2891223 -9.2891223 0.00098847425 0.001285072 0.0013040948 0.00037625596 -9.2891223 0 1052413 -9.2891223 -9.2891223 -0.000777913 -0.00090649193 -0.0010363968 -0.00039085026 -9.2891223 0 Loop time of 1.50083 on 1 procs for 693 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 = -9.28898463323 -9.28912226391 -9.28912226391 Force two-norm initial, final = 0.0482708 3.94109e-06 Force max component initial, final = 0.0419718 2.74276e-06 Final line search alpha, max atom move = 1 2.74276e-06 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 94.63 Neigh | 0.0025764 | 0.0025764 | 0.0025764 | 0.0 | 0.17 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.04 Other | | 0.05853 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052413 -9.2849509 -9.2849509 8.0721773 -4.6602974 6.2224833 22.654346 -9.2849509 0 1052500 -9.285217 -9.285217 -0.033898507 -0.009588024 -0.035528702 -0.056578794 -9.285217 0 1052600 -9.2852177 -9.2852177 -0.11718332 0.02352971 -0.19485494 -0.18022472 -9.2852177 0 1052700 -9.2852179 -9.2852179 -0.076777552 -0.15387805 0.00015253691 -0.076607143 -9.2852179 0 1052800 -9.2852179 -9.2852179 0.03025887 0.041229696 0.015945267 0.033601646 -9.2852179 0 1052900 -9.2852179 -9.2852179 0.0037076205 0.003304508 0.0046698663 0.0031484874 -9.2852179 0 1052966 -9.2852179 -9.2852179 -3.5235123e-05 5.9608889e-05 -5.6927704e-05 -0.00010838655 -9.2852179 0 Loop time of 2.05719 on 1 procs for 553 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28495091307 -9.28521794449 -9.28521794449 Force two-norm initial, final = 0.0648009 5.2604e-07 Force max component initial, final = 0.0599613 2.86861e-07 Final line search alpha, max atom move = 0.5 1.4343e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9724 | 1.9724 | 1.9724 | 0.0 | 95.88 Neigh | 0.007823 | 0.007823 | 0.007823 | 0.0 | 0.38 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.03 Other | | 0.06164 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1052966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052966 -9.2806441 -9.2806441 8.6096242 -5.0192358 5.8534238 24.994684 -9.2806441 0 1053000 -9.2809433 -9.2809433 0.59520889 -0.58893275 3.0705233 -0.69596386 -9.2809433 0 1053100 -9.2809594 -9.2809594 -0.015098501 0.36340997 -0.004269875 -0.4044356 -9.2809594 0 1053200 -9.2809606 -9.2809606 0.041808784 0.14969195 -0.03928457 0.015018969 -9.2809606 0 1053300 -9.2809606 -9.2809606 0.06118877 0.041324405 0.021430103 0.1208118 -9.2809606 0 1053400 -9.2809607 -9.2809607 0.0011878149 0.0067983777 -0.017581379 0.014346446 -9.2809607 0 1053500 -9.2809607 -9.2809607 0.0019211563 0.0054396906 0.0014891197 -0.0011653414 -9.2809607 0 1053600 -9.2809607 -9.2809607 -8.909217e-05 -9.3065683e-05 -0.00010285395 -7.1356874e-05 -9.2809607 0 1053609 -9.2809607 -9.2809607 0.00022384215 0.0004312344 0.00037697631 -0.00013668426 -9.2809607 0 Loop time of 1.41292 on 1 procs for 643 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 = -9.28064410998 -9.28096070402 -9.28096070402 Force two-norm initial, final = 0.0707923 1.5779e-06 Force max component initial, final = 0.066175 1.14225e-06 Final line search alpha, max atom move = 1 1.14225e-06 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3388 | 1.3388 | 1.3388 | 0.0 | 94.75 Neigh | 0.0064588 | 0.0064588 | 0.0064588 | 0.0 | 0.46 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 1.16 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.04 Other | | 0.05046 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1053609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053609 -9.2765617 -9.2765617 8.3542159 -4.360776 5.1487723 24.274651 -9.2765617 0 1053700 -9.276853 -9.276853 0.1967543 0.15511631 0.43391981 0.0012267911 -9.276853 0 1053800 -9.2768541 -9.2768541 0.1206835 0.24546504 0.09534884 0.021236616 -9.2768541 0 1053900 -9.2768551 -9.2768551 0.1108969 0.010550759 0.21687388 0.10526605 -9.2768551 0 1054000 -9.2768561 -9.2768561 0.0030929264 -0.0031915146 0.018191899 -0.0057216051 -9.2768561 0 1054100 -9.2768561 -9.2768561 0.017892819 0.01897885 0.01846878 0.016230828 -9.2768561 0 1054200 -9.2768561 -9.2768561 0.0065632138 0.0066356723 0.006740945 0.0063130242 -9.2768561 0 1054300 -9.2768561 -9.2768561 0.00073392569 0.00072347344 0.00072103397 0.00075726968 -9.2768561 0 1054355 -9.2768561 -9.2768561 -6.7340194e-07 4.8158858e-05 -5.2181812e-05 2.002748e-06 -9.2768561 0 Loop time of 1.68018 on 1 procs for 746 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27656167878 -9.27685610473 -9.27685610473 Force two-norm initial, final = 0.0682048 3.22773e-07 Force max component initial, final = 0.0642891 1.38234e-07 Final line search alpha, max atom move = 0.5 6.91168e-08 Iterations, force evaluations = 746 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 94.98 Neigh | 0.006433 | 0.006433 | 0.006433 | 0.0 | 0.38 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 1.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.05812 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1054355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054355 -9.2729938 -9.2729938 7.0824489 -4.1690109 4.002776 21.413582 -9.2729938 0 1054400 -9.2732097 -9.2732097 -0.74250904 -0.021427632 -1.1514982 -1.0546013 -9.2732097 0 1054500 -9.2732217 -9.2732217 0.027760044 0.017389813 0.019845465 0.046044855 -9.2732217 0 1054600 -9.273222 -9.273222 0.0022186065 0.014347663 0.0092309471 -0.016922791 -9.273222 0 1054700 -9.273222 -9.273222 -0.0013799061 0.0015825269 0.003256983 -0.008979228 -9.273222 0 1054785 -9.273222 -9.273222 -0.00046863941 -0.00066308841 -0.00070665045 -3.6179383e-05 -9.273222 0 Loop time of 0.982001 on 1 procs for 430 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27299378604 -9.27322198377 -9.27322198377 Force two-norm initial, final = 0.0600417 3.24486e-06 Force max component initial, final = 0.0567298 1.87253e-06 Final line search alpha, max atom move = 1 1.87253e-06 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93251 | 0.93251 | 0.93251 | 0.0 | 94.96 Neigh | 0.0035455 | 0.0035455 | 0.0035455 | 0.0 | 0.36 Comm | 0.011278 | 0.011278 | 0.011278 | 0.0 | 1.15 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.04 Other | | 0.03421 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054785 -9.2700927 -9.2700927 6.0437664 -2.8725858 3.3503602 17.653525 -9.2700927 0 1054800 -9.2702241 -9.2702241 3.4882633 3.0496178 5.8087227 1.6064492 -9.2702241 0 1054900 -9.2702476 -9.2702476 0.049048156 0.18072489 0.1646505 -0.19823093 -9.2702476 0 1055000 -9.270248 -9.270248 0.0089695409 -0.079195204 -0.069649939 0.17575377 -9.270248 0 1055100 -9.270248 -9.270248 -0.019070951 0.010340509 0.0077378323 -0.075291193 -9.270248 0 1055200 -9.2702481 -9.2702481 -0.070056887 -0.077120265 -0.046414328 -0.086636068 -9.2702481 0 1055300 -9.2702481 -9.2702481 -0.0010910634 -0.00060196854 -0.0022139544 -0.00045726708 -9.2702481 0 1055377 -9.2702481 -9.2702481 0.0005394619 0.00083493047 -1.5525293e-05 0.00079898052 -9.2702481 0 Loop time of 1.45564 on 1 procs for 592 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27009269868 -9.27024808198 -9.27024808198 Force two-norm initial, final = 0.0492645 3.08392e-06 Force max component initial, final = 0.0467815 2.2132e-06 Final line search alpha, max atom move = 1 2.2132e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 95.11 Neigh | 0.0048654 | 0.0048654 | 0.0048654 | 0.0 | 0.33 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 1.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.04 Other | | 0.04989 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055377 -9.2679259 -9.2679259 4.8222505 -1.6966254 2.842021 13.321356 -9.2679259 0 1055400 -9.2680068 -9.2680068 -0.27700063 1.0242098 -0.91679817 -0.93841356 -9.2680068 0 1055500 -9.2680149 -9.2680149 0.063061926 0.0069143513 0.094697456 0.087573971 -9.2680149 0 1055600 -9.268015 -9.268015 0.0019607596 -0.021419562 0.034046812 -0.0067449709 -9.268015 0 1055700 -9.268015 -9.268015 -0.012393405 -0.0084543893 -0.016117117 -0.01260871 -9.268015 0 1055800 -9.268015 -9.268015 -2.3127402e-05 -2.0247489e-05 -2.2797626e-05 -2.6337092e-05 -9.268015 0 1055810 -9.268015 -9.268015 5.7513577e-06 1.132435e-05 3.9307472e-07 5.5366483e-06 -9.268015 0 Loop time of 0.89926 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26792590808 -9.2680149894 -9.2680149894 Force two-norm initial, final = 0.0371586 7.10506e-08 Force max component initial, final = 0.0353099 3.00233e-08 Final line search alpha, max atom move = 0.5 1.50116e-08 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84816 | 0.84816 | 0.84816 | 0.0 | 94.32 Neigh | 0.0045791 | 0.0045791 | 0.0045791 | 0.0 | 0.51 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 1.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.04 Other | | 0.03476 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1055810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055810 -9.2665236 -9.2665236 3.5256784 -0.74885703 1.9456539 9.3802384 -9.2665236 0 1055900 -9.2665643 -9.2665643 -0.081612456 0.25835474 -0.65817177 0.15497966 -9.2665643 0 1056000 -9.2665645 -9.2665645 -0.0006824589 0.0041343554 -0.0035715933 -0.0026101388 -9.2665645 0 1056100 -9.2665645 -9.2665645 0.00022303062 0.0014660347 0.00072039252 -0.0015173354 -9.2665645 0 1056147 -9.2665645 -9.2665645 8.1495095e-05 0.00017425449 2.2841399e-05 4.7389401e-05 -9.2665645 0 Loop time of 0.740367 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26652360705 -9.26656449304 -9.26656449304 Force two-norm initial, final = 0.0259456 5.08943e-07 Force max component initial, final = 0.0248683 4.62045e-07 Final line search alpha, max atom move = 1 4.62045e-07 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69912 | 0.69912 | 0.69912 | 0.0 | 94.43 Neigh | 0.0029769 | 0.0029769 | 0.0029769 | 0.0 | 0.40 Comm | 0.0090797 | 0.0090797 | 0.0090797 | 0.0 | 1.23 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.0288 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1056147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056147 -9.2659116 -9.2659116 0.96205703 -0.88914576 0.82667037 2.9486465 -9.2659116 0 1056200 -9.2659174 -9.2659174 -0.094151636 -0.0030664978 -0.18961795 -0.089770456 -9.2659174 0 1056300 -9.2659175 -9.2659175 -0.0025227325 -0.0033665965 -0.0021651434 -0.0020364575 -9.2659175 0 1056400 -9.2659175 -9.2659175 -0.0023152323 -0.0055441928 -0.00015235552 -0.0012491485 -9.2659175 0 1056500 -9.2659175 -9.2659175 -7.7364595e-08 -0.0001183073 -0.00014779379 0.000265869 -9.2659175 0 1056537 -9.2659175 -9.2659175 0.0001082214 1.4688902e-05 -4.2829435e-05 0.00035280473 -9.2659175 0 Loop time of 0.810226 on 1 procs for 390 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26591155072 -9.26591748969 -9.26591748969 Force two-norm initial, final = 0.00869634 1.01e-06 Force max component initial, final = 0.00781841 9.35469e-07 Final line search alpha, max atom move = 1 9.35469e-07 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76753 | 0.76753 | 0.76753 | 0.0 | 94.73 Neigh | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.12 Comm | 0.0099232 | 0.0099232 | 0.0099232 | 0.0 | 1.22 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.04 Other | | 0.03135 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056537 -9.2660595 -9.2660595 -0.61864943 0.060006011 -0.85737419 -1.0585801 -9.2660595 0 1056600 -9.2660601 -9.2660601 0.015225587 0.019293994 0.0045088302 0.021873935 -9.2660601 0 1056700 -9.2660601 -9.2660601 -0.0010991702 0.0019295806 -0.0049564055 -0.00027068571 -9.2660601 0 1056800 -9.2660601 -9.2660601 -0.00080983012 -0.00093951765 -0.00025822798 -0.0012317447 -9.2660601 0 1056825 -9.2660601 -9.2660601 4.4723092e-05 6.8868717e-05 5.0681343e-05 1.4619215e-05 -9.2660601 0 Loop time of 0.58701 on 1 procs for 288 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 = -9.26605951387 -9.26606012401 -9.26606012401 Force two-norm initial, final = 0.00366525 2.32196e-07 Force max component initial, final = 0.00280697 1.8261e-07 Final line search alpha, max atom move = 1 1.8261e-07 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55679 | 0.55679 | 0.55679 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071473 | 0.0071473 | 0.0071473 | 0.0 | 1.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.05 Other | | 0.02275 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056825 -9.2669657 -9.2669657 -1.8394274 0.88503915 -0.95060269 -5.4527185 -9.2669657 0 1056900 -9.266981 -9.266981 -0.28363134 -0.44986298 -0.254613 -0.14641804 -9.266981 0 1057000 -9.2669816 -9.2669816 -0.049911144 -0.095615513 -0.0306421 -0.023475819 -9.2669816 0 1057100 -9.2669817 -9.2669817 -0.020760193 -0.056599929 -0.0062508947 0.00057024449 -9.2669817 0 1057200 -9.2669817 -9.2669817 0.0014855929 -0.010798805 0.0018116362 0.013443947 -9.2669817 0 1057300 -9.2669817 -9.2669817 -0.0021188509 0.0009115523 -0.0025373235 -0.0047307814 -9.2669817 0 1057400 -9.2669817 -9.2669817 0.001897122 0.0012260465 0.0023615055 0.002103814 -9.2669817 0 1057500 -9.2669817 -9.2669817 -0.00018197446 -0.00016530826 -0.00033943611 -4.1179011e-05 -9.2669817 0 1057536 -9.2669817 -9.2669817 2.7629859e-08 9.6033631e-06 -4.3560863e-07 -9.0848649e-06 -9.2669817 0 Loop time of 2.25103 on 1 procs for 711 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 = -9.26696570961 -9.26698174447 -9.26698174447 Force two-norm initial, final = 0.0151797 7.9063e-08 Force max component initial, final = 0.0144583 2.54616e-08 Final line search alpha, max atom move = 0.5 1.27308e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1499 | 2.1499 | 2.1499 | 0.0 | 95.51 Neigh | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 1.71 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.03 Other | | 0.06098 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057536 -9.2686113 -9.2686113 -3.2991455 1.5740736 -1.710371 -9.7611392 -9.2686113 0 1057600 -9.2686613 -9.2686613 0.27673084 -0.098010096 0.33479877 0.59340386 -9.2686613 0 1057700 -9.2686628 -9.2686628 0.048553331 0.045174972 -0.11191973 0.21240475 -9.2686628 0 1057800 -9.2686633 -9.2686633 0.12286494 -0.047704502 0.3754027 0.040896633 -9.2686633 0 1057900 -9.2686636 -9.2686636 -0.16306374 -0.14486562 -0.21512683 -0.12919877 -9.2686636 0 1058000 -9.2686637 -9.2686637 0.017365146 0.014042282 0.057520922 -0.019467766 -9.2686637 0 1058100 -9.2686637 -9.2686637 0.0019715711 0.013757228 -0.0090672923 0.0012247774 -9.2686637 0 1058200 -9.2686637 -9.2686637 -0.0024211553 -0.0041562997 -0.0020067905 -0.0011003757 -9.2686637 0 1058280 -9.2686637 -9.2686637 4.5611572e-06 1.3004499e-05 -1.0831234e-05 1.1510207e-05 -9.2686637 0 Loop time of 1.60333 on 1 procs for 744 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26861132614 -9.26866369952 -9.26866369952 Force two-norm initial, final = 0.0271733 5.03447e-07 Force max component initial, final = 0.0258803 1.0837e-07 Final line search alpha, max atom move = 0.5 5.4185e-08 Iterations, force evaluations = 744 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 93.73 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 1.18 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 1.20 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.04 Other | | 0.06156 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058280 -9.2709919 -9.2709919 -4.3612738 1.9866196 -2.0629355 -13.007505 -9.2709919 0 1058300 -9.2710866 -9.2710866 -1.7736356 -2.4678099 -1.6431192 -1.2099778 -9.2710866 0 1058400 -9.2710999 -9.2710999 -0.13847988 -0.12149033 -0.20748171 -0.086467594 -9.2710999 0 1058500 -9.2711 -9.2711 0.055311478 0.054228564 0.074934777 0.036771094 -9.2711 0 1058600 -9.2711 -9.2711 -0.0071507482 -0.0091969552 -0.011408083 -0.00084720626 -9.2711 0 1058670 -9.2711 -9.2711 0.00012555751 9.5332707e-05 0.00029539109 -1.4051273e-05 -9.2711 0 Loop time of 0.816699 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27099186984 -9.27109998888 -9.27109998888 Force two-norm initial, final = 0.0361548 9.30171e-07 Force max component initial, final = 0.0344825 7.82926e-07 Final line search alpha, max atom move = 1 7.82926e-07 Iterations, force evaluations = 390 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77136 | 0.77136 | 0.77136 | 0.0 | 94.45 Neigh | 0.0028918 | 0.0028918 | 0.0028918 | 0.0 | 0.35 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 1.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.05 Other | | 0.03108 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058670 -9.2741087 -9.2741087 -4.3716393 4.3326556 -1.9456181 -15.501955 -9.2741087 0 1058700 -9.2742512 -9.2742512 -0.14602175 -0.24213389 -0.086996034 -0.10893533 -9.2742512 0 1058800 -9.2742618 -9.2742618 0.018394618 -0.01365513 0.057300787 0.011538197 -9.2742618 0 1058900 -9.2742618 -9.2742618 0.0002130533 -0.00080823202 -0.023919323 0.025366715 -9.2742618 0 1059000 -9.2742618 -9.2742618 -0.025409892 0.013259085 -0.033227927 -0.056260833 -9.2742618 0 1059100 -9.2742618 -9.2742618 -0.0018777117 -0.00039048005 -0.0012776834 -0.0039649716 -9.2742618 0 1059179 -9.2742618 -9.2742618 6.103067e-05 0.00015562944 0.0001527053 -0.00012524273 -9.2742618 0 Loop time of 1.21148 on 1 procs for 509 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 = -9.27410869093 -9.27426183995 -9.27426183995 Force two-norm initial, final = 0.0440315 9.80596e-07 Force max component initial, final = 0.0410863 4.12362e-07 Final line search alpha, max atom move = 1 4.12362e-07 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 94.96 Neigh | 0.0047286 | 0.0047286 | 0.0047286 | 0.0 | 0.39 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 1.11 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.04226 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1059179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059179 -9.2778071 -9.2778071 -6.892752 3.4312756 -4.0015231 -20.108008 -9.2778071 0 1059200 -9.2780152 -9.2780152 -1.009403 -1.8344207 -1.4531977 0.25940953 -9.2780152 0 1059300 -9.278039 -9.278039 -0.29824529 -0.27916175 -0.22400328 -0.39157084 -9.278039 0 1059400 -9.2780405 -9.2780405 -0.14407056 -0.095763452 -0.13273102 -0.20371721 -9.2780405 0 1059500 -9.2780416 -9.2780416 -0.18797619 -0.164673 -0.079616101 -0.31963947 -9.2780416 0 1059600 -9.2780439 -9.2780439 0.0013213183 0.039390007 -0.020360538 -0.015065514 -9.2780439 0 1059700 -9.2780439 -9.2780439 0.0040054853 0.00022186908 0.0060106368 0.0057839501 -9.2780439 0 1059800 -9.2780439 -9.2780439 0.0015722601 0.0026900958 -0.0023187339 0.0043454183 -9.2780439 0 1059900 -9.2780439 -9.2780439 -0.00012583371 -0.00029340219 -0.00028276706 0.00019866811 -9.2780439 0 1060000 -9.2780439 -9.2780439 -6.5914117e-05 -1.5357826e-05 -2.2726156e-05 -0.00015965837 -9.2780439 0 1060006 -9.2780439 -9.2780439 1.9663033e-05 -8.4754277e-05 -9.148936e-05 0.00023523274 -9.2780439 0 Loop time of 1.77976 on 1 procs for 827 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27780709008 -9.27804392494 -9.27804392494 Force two-norm initial, final = 0.0562818 7.09957e-07 Force max component initial, final = 0.0532833 6.23355e-07 Final line search alpha, max atom move = 1 6.23355e-07 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 94.63 Neigh | 0.0070024 | 0.0070024 | 0.0070024 | 0.0 | 0.39 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 1.20 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Other | | 0.06617 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1060006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060006 -9.2819373 -9.2819373 -8.0911222 2.9846753 -4.6641471 -22.593895 -9.2819373 0 1060100 -9.2822285 -9.2822285 0.16520673 -0.22508085 0.82337629 -0.10267526 -9.2822285 0 1060200 -9.2822298 -9.2822298 -0.057519225 -0.043253764 -0.021344165 -0.10795974 -9.2822298 0 1060300 -9.2822301 -9.2822301 0.010383596 0.053326116 -0.0064265447 -0.015748782 -9.2822301 0 1060400 -9.2822303 -9.2822303 -0.01948633 -0.0074975336 -0.033952337 -0.017009119 -9.2822303 0 1060500 -9.2822303 -9.2822303 0.0024106592 -0.012474428 0.021325112 -0.0016187073 -9.2822303 0 1060600 -9.2822303 -9.2822303 -0.0035699731 -0.0030491741 -0.003367488 -0.0042932572 -9.2822303 0 1060700 -9.2822303 -9.2822303 -0.0022678703 -0.0061724587 0.00050727132 -0.0011384234 -9.2822303 0 1060800 -9.2822303 -9.2822303 0.00035895903 -0.001055101 0.002082508 4.9470109e-05 -9.2822303 0 1060831 -9.2822303 -9.2822303 -0.00060924589 -0.00032023406 -0.00092161955 -0.00058588405 -9.2822303 0 Loop time of 1.72006 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28193730745 -9.28223028859 -9.28223028859 Force two-norm initial, final = 0.0629194 3.05191e-06 Force max component initial, final = 0.0598525 2.44073e-06 Final line search alpha, max atom move = 1 2.44073e-06 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6239 | 1.6239 | 1.6239 | 0.0 | 94.41 Neigh | 0.0069871 | 0.0069871 | 0.0069871 | 0.0 | 0.41 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 1.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.04 Other | | 0.06687 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 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 : 1060831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060831 -9.2861148 -9.2861148 -7.3658458 4.5259296 -5.1918105 -21.431657 -9.2861148 0 1060900 -9.2863861 -9.2863861 0.30930892 0.30239864 -0.074603851 0.70013197 -9.2863861 0 1061000 -9.2863924 -9.2863924 -0.045786503 -0.10280869 -0.099960741 0.065409922 -9.2863924 0 1061100 -9.2863925 -9.2863925 -0.038627274 -0.045628107 -0.04602967 -0.024224045 -9.2863925 0 1061200 -9.2863926 -9.2863926 -0.0069092399 -0.014043451 -0.025042786 0.018358517 -9.2863926 0 1061300 -9.2863926 -9.2863926 -0.0045526946 -0.0054314839 -0.01032772 0.0021011202 -9.2863926 0 1061400 -9.2863926 -9.2863926 -0.0072573239 -0.011221516 -0.0058701351 -0.0046803201 -9.2863926 0 1061500 -9.2863926 -9.2863926 -0.0050436413 -0.0055434638 -0.003924233 -0.0056632271 -9.2863926 0 1061600 -9.2863926 -9.2863926 0.0010992147 0.00099906502 0.0012140443 0.0010845349 -9.2863926 0 1061700 -9.2863926 -9.2863926 -2.9947233e-06 -7.2019578e-06 -6.9722505e-06 5.1900383e-06 -9.2863926 0 1061800 -9.2863926 -9.2863926 -1.7439098e-06 -4.144774e-07 -4.8061455e-07 -4.3366376e-06 -9.2863926 0 1061867 -9.2863926 -9.2863926 -7.5604331e-08 -1.1741233e-07 -1.3819475e-07 2.879409e-08 -9.2863926 0 Loop time of 2.39665 on 1 procs for 1036 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28611478467 -9.28639255274 -9.28639255274 Force two-norm initial, final = 0.0609136 8.13645e-10 Force max component initial, final = 0.0567542 3.65882e-10 Final line search alpha, max atom move = 1 3.65882e-10 Iterations, force evaluations = 1036 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2724 | 2.2724 | 2.2724 | 0.0 | 94.81 Neigh | 0.006362 | 0.006362 | 0.006362 | 0.0 | 0.27 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 1.16 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.04 Other | | 0.08881 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1061867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061867 -9.2897313 -9.2897313 -6.5420708 4.0986008 -5.4527777 -18.272036 -9.2897313 0 1061900 -9.2899224 -9.2899224 0.14043206 -0.52020056 0.5874339 0.35406284 -9.2899224 0 1062000 -9.2899347 -9.2899347 0.043212789 0.053037303 -0.0072078309 0.083808895 -9.2899347 0 1062100 -9.2899348 -9.2899348 0.0081497783 0.0025319425 0.0069651736 0.014952219 -9.2899348 0 1062200 -9.2899348 -9.2899348 0.004707276 0.0022578881 0.0051153089 0.0067486309 -9.2899348 0 1062299 -9.2899348 -9.2899348 4.3567261e-05 3.8318925e-05 1.5547629e-07 9.2227382e-05 -9.2899348 0 Loop time of 1.453 on 1 procs for 432 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 = -9.28973127726 -9.28993484185 -9.28993484185 Force two-norm initial, final = 0.0527468 4.38007e-07 Force max component initial, final = 0.0483721 2.44169e-07 Final line search alpha, max atom move = 0.5 1.22085e-07 Iterations, force evaluations = 432 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 95.95 Neigh | 0.005595 | 0.005595 | 0.005595 | 0.0 | 0.39 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 0.85 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.03 Other | | 0.04028 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1062299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062299 -9.2919485 -9.2919485 -3.6947557 5.1993125 -5.2836568 -10.999923 -9.2919485 0 1062300 -9.2919531 -9.2919531 2.2611174 4.4493594 1.0820358 1.2519571 -9.2919531 0 1062400 -9.2920231 -9.2920231 0.085566629 0.26967247 0.045875051 -0.058847634 -9.2920231 0 1062500 -9.292024 -9.292024 0.0033452008 0.050967597 -0.1148991 0.073967109 -9.292024 0 1062600 -9.2920245 -9.2920245 -0.048367559 -0.019100773 -0.17812865 0.052126751 -9.2920245 0 1062700 -9.292025 -9.292025 -0.026408627 -0.0034761556 0.0087312874 -0.084481012 -9.292025 0 1062800 -9.292025 -9.292025 0.029294739 0.033163292 0.016600259 0.038120666 -9.292025 0 1062900 -9.292025 -9.292025 -0.0062514391 0.0015865451 -0.020283927 -5.6935949e-05 -9.292025 0 1063000 -9.292025 -9.292025 -0.001442718 0.0052225491 -0.0048628319 -0.0046878712 -9.292025 0 1063100 -9.292025 -9.292025 1.0066622e-05 4.5898726e-05 6.4889911e-05 -8.0588771e-05 -9.292025 0 1063200 -9.292025 -9.292025 1.5118741e-05 -4.3018299e-06 2.2451759e-05 2.7206293e-05 -9.292025 0 1063300 -9.292025 -9.292025 -2.2782939e-07 -3.2898693e-07 -4.0485307e-07 5.0351837e-08 -9.292025 0 1063315 -9.292025 -9.292025 1.6361583e-07 2.2320426e-07 -1.5091774e-07 4.1856096e-07 -9.292025 0 Loop time of 4.25159 on 1 procs for 1016 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 = -9.29194845245 -9.29202502852 -9.29202502852 Force two-norm initial, final = 0.0357127 1.31932e-09 Force max component initial, final = 0.0291128 1.10782e-09 Final line search alpha, max atom move = 1 1.10782e-09 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0589 | 4.0589 | 4.0589 | 0.0 | 95.47 Neigh | 0.0042992 | 0.0042992 | 0.0042992 | 0.0 | 0.10 Comm | 0.04854 | 0.04854 | 0.04854 | 0.0 | 1.14 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.1386 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1063315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063315 -9.2919261 -9.2919261 0.27470852 5.1748813 -4.603287 0.2525312 -9.2919261 0 1063400 -9.2919278 -9.2919278 -0.00071071693 0.0052415392 -0.0094853281 0.0021116381 -9.2919278 0 1063463 -9.2919278 -9.2919278 4.0770653e-05 -0.00018880835 3.4602579e-05 0.00027651774 -9.2919278 0 Loop time of 0.519571 on 1 procs for 148 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 = -9.29192607738 -9.29192777767 -9.29192777767 Force two-norm initial, final = 0.0183403 9.45984e-07 Force max component initial, final = 0.0136938 7.31726e-07 Final line search alpha, max atom move = 1 7.31726e-07 Iterations, force evaluations = 148 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50038 | 0.50038 | 0.50038 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 0.84 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Other | | 0.01464 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063463 -9.2892731 -9.2892731 5.0775923 4.7804233 -3.602537 14.054891 -9.2892731 0 1063500 -9.2893758 -9.2893758 -0.092099578 0.4523769 -0.5957992 -0.13287644 -9.2893758 0 1063600 -9.2893817 -9.2893817 -0.015563304 0.011159409 -0.038571793 -0.019277528 -9.2893817 0 1063700 -9.2893818 -9.2893818 -6.4249499e-06 -0.0010120326 0.00076532356 0.00022743416 -9.2893818 0 1063800 -9.2893818 -9.2893818 0.00036304684 -0.00037389024 0.00045366897 0.0010093618 -9.2893818 0 1063900 -9.2893818 -9.2893818 6.359101e-06 5.4909224e-06 9.0376091e-06 4.5487715e-06 -9.2893818 0 1064000 -9.2893818 -9.2893818 1.1858672e-09 1.0471173e-09 1.1387332e-09 1.3717511e-09 -9.2893818 0 1064053 -9.2893818 -9.2893818 1.7325996e-10 -2.0010065e-10 6.9749824e-11 6.5013072e-10 -9.2893818 0 Loop time of 1.52687 on 1 procs for 590 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28927312548 -9.28938178133 -9.28938178133 Force two-norm initial, final = 0.041294 1.9839e-12 Force max component initial, final = 0.0371924 1.72032e-12 Final line search alpha, max atom move = 1 1.72032e-12 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 94.89 Neigh | 0.0043437 | 0.0043437 | 0.0043437 | 0.0 | 0.28 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.05563 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064053 -9.2843386 -9.2843386 9.2432907 2.690501 -2.0871906 27.126562 -9.2843386 0 1064100 -9.2847061 -9.2847061 -0.1441955 -0.23705649 -0.25614694 0.060616929 -9.2847061 0 1064200 -9.284714 -9.284714 -0.38836034 -0.26163702 -0.44669739 -0.45674661 -9.284714 0 1064300 -9.2847176 -9.2847176 0.19464755 0.11854198 0.35458183 0.11081883 -9.2847176 0 1064400 -9.284718 -9.284718 0.040200055 0.03054147 0.030731605 0.05932709 -9.284718 0 1064500 -9.284718 -9.284718 0.0043422545 -0.0035919181 0.0060013138 0.010617368 -9.284718 0 1064600 -9.284718 -9.284718 -0.004161604 -0.0066397854 -0.003577371 -0.0022676556 -9.284718 0 1064691 -9.284718 -9.284718 -0.00011619224 -7.6205041e-05 -0.00011374249 -0.00015862919 -9.284718 0 Loop time of 1.39432 on 1 procs for 638 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28433858897 -9.28471802927 -9.28471802927 Force two-norm initial, final = 0.074141 7.12668e-07 Force max component initial, final = 0.071796 4.19807e-07 Final line search alpha, max atom move = 1 4.19807e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 94.68 Neigh | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 0.50 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 1.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.04 Other | | 0.05016 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1064691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064691 -9.2780501 -9.2780501 12.642571 1.9413884 -0.73552936 36.721855 -9.2780501 0 1064700 -9.278504 -9.278504 7.0807835 9.9599734 12.640381 -1.3580042 -9.278504 0 1064800 -9.2786878 -9.2786878 0.1863952 0.20912116 0.54304289 -0.19297844 -9.2786878 0 1064900 -9.2787092 -9.2787092 -0.031667162 -0.015245295 -0.03480804 -0.044948151 -9.2787092 0 1065000 -9.2787094 -9.2787094 -0.0066482828 -0.019260141 -0.022349315 0.021664608 -9.2787094 0 1065100 -9.2787094 -9.2787094 0.026913061 0.038191085 0.024431487 0.018116611 -9.2787094 0 1065200 -9.2787094 -9.2787094 0.0013952534 0.0012856273 0.0019326115 0.00096752127 -9.2787094 0 1065261 -9.2787094 -9.2787094 -7.0918383e-06 2.7269663e-05 -1.7514754e-05 -3.1030423e-05 -9.2787094 0 Loop time of 1.36097 on 1 procs for 570 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27805012152 -9.27870937135 -9.27870937135 Force two-norm initial, final = 0.0997508 1.39147e-07 Force max component initial, final = 0.0972239 8.21484e-08 Final line search alpha, max atom move = 1 8.21484e-08 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 94.63 Neigh | 0.0081816 | 0.0081816 | 0.0081816 | 0.0 | 0.60 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 1.35 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.04 Other | | 0.04589 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1065261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065261 -9.2713976 -9.2713976 14.289384 1.2253187 0.19683025 41.446004 -9.2713976 0 1065300 -9.2721655 -9.2721655 0.30261256 0.10463715 0.22293163 0.58026891 -9.2721655 0 1065400 -9.272206 -9.272206 0.035062292 0.010542631 0.053019556 0.041624691 -9.272206 0 1065500 -9.2722062 -9.2722062 0.00046101057 0.018760569 -0.010160698 -0.0072168395 -9.2722062 0 1065600 -9.2722062 -9.2722062 0.00057449421 5.0625873e-05 0.00097487172 0.00069798503 -9.2722062 0 1065633 -9.2722062 -9.2722062 -2.7000609e-05 -0.0001465894 5.6215878e-05 9.371701e-06 -9.2722062 0 Loop time of 1.02069 on 1 procs for 372 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2713976253 -9.27220620542 -9.27220620542 Force two-norm initial, final = 0.112436 5.17871e-07 Force max component initial, final = 0.109781 3.88529e-07 Final line search alpha, max atom move = 1 3.88529e-07 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9688 | 0.9688 | 0.9688 | 0.0 | 94.92 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 1.02 Comm | 0.010343 | 0.010343 | 0.010343 | 0.0 | 1.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.03068 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 25 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 : 1065633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065633 -9.2650224 -9.2650224 14.204699 -0.40420474 1.1285608 41.889742 -9.2650224 0 1065700 -9.265813 -9.265813 -0.049976946 -1.0377455 1.5424941 -0.65467945 -9.265813 0 1065800 -9.2658315 -9.2658315 -0.094717835 -0.073826404 -0.059959563 -0.15036754 -9.2658315 0 1065900 -9.2658317 -9.2658317 -0.027713211 0.0069371506 0.010172065 -0.10024885 -9.2658317 0 1066000 -9.2658317 -9.2658317 0.0042614782 0.01037828 -0.0044877656 0.00689392 -9.2658317 0 1066100 -9.2658317 -9.2658317 -0.00097580209 -0.0049944382 0.00087939983 0.0011876321 -9.2658317 0 1066200 -9.2658317 -9.2658317 -0.0028882951 -0.001014111 -0.0044912917 -0.0031594826 -9.2658317 0 1066300 -9.2658317 -9.2658317 7.9745471e-05 0.00031302996 0.0004147658 -0.00048855935 -9.2658317 0 1066339 -9.2658317 -9.2658317 -5.8054049e-07 1.1350034e-06 -8.7109403e-07 -2.0055309e-06 -9.2658317 0 Loop time of 1.62253 on 1 procs for 706 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26502239391 -9.26583173735 -9.26583173735 Force two-norm initial, final = 0.113617 1.86439e-07 Force max component initial, final = 0.111015 4.57214e-08 Final line search alpha, max atom move = 0.5 2.28607e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 94.44 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.85 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.16 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.04 Other | | 0.05664 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066339 -9.2592678 -9.2592678 12.88802 -1.529755 0.81730328 39.376513 -9.2592678 0 1066400 -9.2599561 -9.2599561 0.87659957 1.9428011 4.5728451 -3.8858475 -9.2599561 0 1066500 -9.259977 -9.259977 0.3857802 -0.21572274 0.7696523 0.60341105 -9.259977 0 1066600 -9.2599775 -9.2599775 -0.0040803281 0.038534825 -0.010113325 -0.040662485 -9.2599775 0 1066700 -9.2599776 -9.2599776 -0.00071728061 0.0012715288 0.0013422773 -0.0047656478 -9.2599776 0 1066800 -9.2599776 -9.2599776 0.00030751996 0.00039913179 0.00090522925 -0.00038180116 -9.2599776 0 1066900 -9.2599776 -9.2599776 8.2166021e-05 0.00057416029 -0.00038496415 5.7301916e-05 -9.2599776 0 1066945 -9.2599776 -9.2599776 7.3100398e-06 3.3892916e-06 7.5497083e-06 1.099112e-05 -9.2599776 0 Loop time of 1.32084 on 1 procs for 606 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25926783554 -9.25997762379 -9.25997762379 Force two-norm initial, final = 0.106845 3.98581e-08 Force max component initial, final = 0.104413 2.9144e-08 Final line search alpha, max atom move = 1 2.9144e-08 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 94.40 Neigh | 0.0083067 | 0.0083067 | 0.0083067 | 0.0 | 0.63 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 1.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.04 Other | | 0.04892 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1066945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066945 -9.2618094 -9.2618094 -4.2821758 -1.2568315 0.51367621 -12.103372 -9.2618094 0 1067000 -9.2618817 -9.2618817 0.87748164 1.0179082 0.84927431 0.76526238 -9.2618817 0 1067100 -9.2618832 -9.2618832 0.011357493 0.034893929 0.047258448 -0.0480799 -9.2618832 0 1067200 -9.2618834 -9.2618834 -0.11747737 -0.095753493 -0.090496698 -0.16618191 -9.2618834 0 1067300 -9.2618836 -9.2618836 -0.062815609 -0.045951386 -0.08090956 -0.061585881 -9.2618836 0 1067400 -9.2618836 -9.2618836 -0.006179049 0.0020837757 -0.0095433687 -0.011077554 -9.2618836 0 1067500 -9.2618836 -9.2618836 -7.5532746e-05 -0.00039698069 -0.00050743176 0.00067781422 -9.2618836 0 1067600 -9.2618836 -9.2618836 1.992952e-05 1.2184358e-05 3.3876667e-05 1.3727537e-05 -9.2618836 0 1067651 -9.2618836 -9.2618836 7.2679734e-10 -1.950694e-09 9.9270717e-09 -5.7959857e-09 -9.2618836 0 Loop time of 1.7903 on 1 procs for 706 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2618094431 -9.26188360895 -9.26188360895 Force two-norm initial, final = 0.0329324 4.09055e-09 Force max component initial, final = 0.0321113 8.62605e-10 Final line search alpha, max atom move = 0.5 4.31303e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6533 | 1.6533 | 1.6533 | 0.0 | 92.35 Neigh | 0.004936 | 0.004936 | 0.004936 | 0.0 | 0.28 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 1.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1044 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1067651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067651 -9.2561591 -9.2561591 11.660112 -2.2698157 1.4701497 35.780003 -9.2561591 0 1067700 -9.2567133 -9.2567133 -0.81566748 -1.1853965 -1.0849046 -0.17670132 -9.2567133 0 1067800 -9.2567297 -9.2567297 -0.32916566 -0.64524797 -0.44994365 0.10769464 -9.2567297 0 1067900 -9.2567322 -9.2567322 0.014955972 -0.047645873 0.046153571 0.046360219 -9.2567322 0 1068000 -9.2567324 -9.2567324 -0.00035161024 -0.00028384673 -0.0030917508 0.0023207668 -9.2567324 0 1068100 -9.2567324 -9.2567324 -0.0010200586 -0.0022920162 -0.00028943907 -0.00047872063 -9.2567324 0 1068200 -9.2567324 -9.2567324 -0.0005035365 -7.261369e-06 -0.00075017409 -0.00075317404 -9.2567324 0 1068254 -9.2567324 -9.2567324 -0.00036619502 -0.00042406607 -0.00091147214 0.00023695315 -9.2567324 0 Loop time of 1.53352 on 1 procs for 603 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25615913626 -9.25673239897 -9.25673239897 Force two-norm initial, final = 0.09718 2.82961e-06 Force max component initial, final = 0.0949091 2.41877e-06 Final line search alpha, max atom move = 1 2.41877e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 94.93 Neigh | 0.0079691 | 0.0079691 | 0.0079691 | 0.0 | 0.52 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 1.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.04 Other | | 0.05228 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1068254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068254 -9.2518993 -9.2518993 9.7452586 -2.1982121 1.0177429 30.416245 -9.2518993 0 1068300 -9.252314 -9.252314 0.24485598 0.77445469 0.37069254 -0.4105793 -9.252314 0 1068400 -9.2523228 -9.2523228 0.33736707 0.46597672 0.26057724 0.28554724 -9.2523228 0 1068500 -9.2523236 -9.2523236 -0.026735787 -0.2553561 0.048558666 0.12659007 -9.2523236 0 1068600 -9.2523247 -9.2523247 -0.020385663 0.097280955 -0.096095868 -0.062342074 -9.2523247 0 1068700 -9.2523257 -9.2523257 -0.016863125 -0.0097102566 -0.0037690128 -0.037110107 -9.2523257 0 1068800 -9.2523257 -9.2523257 -0.0033526117 -0.024034187 -0.0096327842 0.023609136 -9.2523257 0 1068900 -9.2523258 -9.2523258 -0.0020760099 -0.0024695267 -0.0052171262 0.0014586231 -9.2523258 0 1069000 -9.2523258 -9.2523258 0.00017208284 0.0032460076 -0.0028540706 0.00012431151 -9.2523258 0 1069100 -9.2523258 -9.2523258 0.00025678687 -8.1257935e-05 0.00065407233 0.00019754622 -9.2523258 0 1069200 -9.2523258 -9.2523258 1.1536206e-05 1.8855037e-05 8.6721902e-06 7.0813908e-06 -9.2523258 0 1069254 -9.2523258 -9.2523258 -8.0020636e-07 -7.9679149e-07 -6.6390733e-07 -9.3992026e-07 -9.2523258 0 Loop time of 2.37767 on 1 procs for 1000 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25189933638 -9.25232575446 -9.25232575446 Force two-norm initial, final = 0.0826991 3.74171e-09 Force max component initial, final = 0.0807202 2.49437e-09 Final line search alpha, max atom move = 1 2.49437e-09 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2447 | 2.2447 | 2.2447 | 0.0 | 94.41 Neigh | 0.0049469 | 0.0049469 | 0.0049469 | 0.0 | 0.21 Comm | 0.039637 | 0.039637 | 0.039637 | 0.0 | 1.67 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.04 Other | | 0.08721 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1069254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069254 -9.2483526 -9.2483526 8.1040958 -2.0739049 0.87586363 25.510329 -9.2483526 0 1069300 -9.2486456 -9.2486456 1.204063 1.4134646 1.5239654 0.67475889 -9.2486456 0 1069400 -9.2486529 -9.2486529 0.38728546 0.66921288 0.31662856 0.17601493 -9.2486529 0 1069500 -9.248654 -9.248654 0.16299074 -0.03896555 0.22544809 0.30248967 -9.248654 0 1069600 -9.2486546 -9.2486546 0.01874987 0.044761066 -0.10172766 0.11321621 -9.2486546 0 1069700 -9.2486549 -9.2486549 0.0018021125 0.011606837 -0.0024695133 -0.0037309859 -9.2486549 0 1069800 -9.2486549 -9.2486549 -0.0037178756 -0.010583756 -0.00056162865 -8.2424046e-06 -9.2486549 0 1069900 -9.2486549 -9.2486549 0.00096236931 0.00033635213 0.0034570607 -0.00090630488 -9.2486549 0 1070000 -9.2486549 -9.2486549 0.00048611309 0.0011863216 0.00030582262 -3.3804995e-05 -9.2486549 0 1070100 -9.2486549 -9.2486549 6.9706065e-05 0.00018836837 1.2990297e-05 7.7595233e-06 -9.2486549 0 1070192 -9.2486549 -9.2486549 -1.8607705e-05 -1.2716779e-05 -3.1083048e-05 -1.2023287e-05 -9.2486549 0 Loop time of 2.61915 on 1 procs for 938 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24835262623 -9.24865491663 -9.24865491663 Force two-norm initial, final = 0.0694058 1.04678e-07 Force max component initial, final = 0.067729 8.25511e-08 Final line search alpha, max atom move = 1 8.25511e-08 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4787 | 2.4787 | 2.4787 | 0.0 | 94.64 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 0.23 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 0.96 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.1082 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1070192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070192 -9.2455347 -9.2455347 5.8275594 -2.3233754 0.2803169 19.525737 -9.2455347 0 1070200 -9.2456604 -9.2456604 -0.018636538 1.2042287 -5.1962426 3.9361043 -9.2456604 0 1070300 -9.2457217 -9.2457217 -0.01588408 0.028632542 -0.051071663 -0.02521312 -9.2457217 0 1070400 -9.2457218 -9.2457218 -0.027418273 0.056366281 -0.088872141 -0.049748959 -9.2457218 0 1070500 -9.2457218 -9.2457218 -0.0073733791 0.012854205 -0.01030159 -0.024672753 -9.2457218 0 1070600 -9.2457218 -9.2457218 -0.0032207521 -0.0045733301 -0.0020880842 -0.0030008421 -9.2457218 0 1070675 -9.2457218 -9.2457218 0.00010358212 0.00012051897 6.8231271e-05 0.00012199613 -9.2457218 0 Loop time of 1.07977 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24553465138 -9.24572179801 -9.24572179801 Force two-norm initial, final = 0.0533657 5.00436e-07 Force max component initial, final = 0.0518588 3.24008e-07 Final line search alpha, max atom move = 1 3.24008e-07 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 94.42 Neigh | 0.0045276 | 0.0045276 | 0.0045276 | 0.0 | 0.42 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 1.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.04 Other | | 0.04189 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070675 -9.2434057 -9.2434057 4.8547216 -1.4461525 0.51631659 15.494001 -9.2434057 0 1070700 -9.2435098 -9.2435098 -1.9649907 -0.77503973 -2.1604977 -2.9594345 -9.2435098 0 1070800 -9.2435164 -9.2435164 0.010732496 0.29749141 -0.02891875 -0.23637517 -9.2435164 0 1070900 -9.2435183 -9.2435183 0.081068353 -0.09879676 0.13243127 0.20957055 -9.2435183 0 1071000 -9.2435191 -9.2435191 0.093141525 0.181808 0.13191213 -0.034295554 -9.2435191 0 1071100 -9.2435199 -9.2435199 -0.0056745807 -0.016923025 0.011366347 -0.011467064 -9.2435199 0 1071200 -9.2435199 -9.2435199 0.0037851219 0.0023889849 0.005753917 0.0032124637 -9.2435199 0 1071300 -9.2435199 -9.2435199 0.00095107531 -0.00042122977 0.0030732239 0.00020123181 -9.2435199 0 1071400 -9.2435199 -9.2435199 -0.00017404121 -0.0002151998 0.0017885964 -0.0020955202 -9.2435199 0 1071500 -9.2435199 -9.2435199 -0.00012911653 -0.00014622491 -5.5530442e-05 -0.00018559423 -9.2435199 0 1071519 -9.2435199 -9.2435199 1.8748944e-05 3.3871789e-05 -1.0657375e-05 3.3032418e-05 -9.2435199 0 Loop time of 2.54795 on 1 procs for 844 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24340570414 -9.24351993798 -9.24351993798 Force two-norm initial, final = 0.0421975 1.34908e-07 Force max component initial, final = 0.041162 9.00075e-08 Final line search alpha, max atom move = 1 9.00075e-08 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4149 | 2.4149 | 2.4149 | 0.0 | 94.78 Neigh | 0.0054159 | 0.0054159 | 0.0054159 | 0.0 | 0.21 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 0.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.03 Other | | 0.1029 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071519 -9.241952 -9.241952 3.3144455 -1.0206732 0.34580637 10.618203 -9.241952 0 1071600 -9.2420051 -9.2420051 -0.16671334 -0.38651701 -0.72793632 0.61431332 -9.2420051 0 1071700 -9.2420064 -9.2420064 0.13681546 0.033526727 0.12077065 0.25614899 -9.2420064 0 1071800 -9.2420065 -9.2420065 0.0031331181 -0.02482345 0.01126652 0.022956285 -9.2420065 0 1071900 -9.2420065 -9.2420065 0.0063267062 0.011427732 0.00021290972 0.0073394771 -9.2420065 0 1072000 -9.2420065 -9.2420065 0.0032211186 -0.0027542312 0.00010127132 0.012316316 -9.2420065 0 1072100 -9.2420065 -9.2420065 -0.0052324614 -0.0039268765 -0.0013692568 -0.010401251 -9.2420065 0 1072200 -9.2420065 -9.2420065 -0.00037524401 0.0034253963 -0.0021923309 -0.0023587975 -9.2420065 0 1072243 -9.2420065 -9.2420065 -0.00036889885 -8.5734806e-05 -0.00064595841 -0.00037500333 -9.2420065 0 Loop time of 1.69904 on 1 procs for 724 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24195204517 -9.24200652375 -9.24200652375 Force two-norm initial, final = 0.0289255 2.12947e-06 Force max component initial, final = 0.0282152 1.71672e-06 Final line search alpha, max atom move = 1 1.71672e-06 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 94.83 Neigh | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 0.17 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 1.18 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.04 Other | | 0.06401 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1072243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072243 -9.2411453 -9.2411453 1.8329306 -0.56601708 0.17943298 5.8853759 -9.2411453 0 1072300 -9.2411619 -9.2411619 0.24801556 0.21115204 0.31785026 0.21504436 -9.2411619 0 1072400 -9.2411623 -9.2411623 0.002527804 0.0069329462 0.041036642 -0.040386176 -9.2411623 0 1072500 -9.2411623 -9.2411623 -0.01211848 -0.01201435 -0.0018572896 -0.022483799 -9.2411623 0 1072600 -9.2411623 -9.2411623 0.0081580306 0.00055077727 0.0085314626 0.015391852 -9.2411623 0 1072700 -9.2411623 -9.2411623 0.00028585235 -7.3474584e-05 0.0004255621 0.00050546953 -9.2411623 0 1072800 -9.2411623 -9.2411623 0.00012686392 -8.5908982e-05 0.00011628222 0.00035021853 -9.2411623 0 1072900 -9.2411623 -9.2411623 1.33181e-05 6.3956669e-06 -8.561108e-06 4.2119742e-05 -9.2411623 0 1072947 -9.2411623 -9.2411623 1.5286411e-06 2.4539175e-06 2.4442385e-06 -3.1223289e-07 -9.2411623 0 Loop time of 1.80884 on 1 procs for 704 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 = -9.24114526739 -9.24116228401 -9.24116228401 Force two-norm initial, final = 0.0160321 1.48409e-08 Force max component initial, final = 0.0156414 6.52233e-09 Final line search alpha, max atom move = 0.5 3.26116e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.72 | 1.72 | 1.72 | 0.0 | 95.09 Neigh | 0.0026388 | 0.0026388 | 0.0026388 | 0.0 | 0.15 Comm | 0.019959 | 0.019959 | 0.019959 | 0.0 | 1.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.06537 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1072947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072947 -9.2409746 -9.2409746 0.40349223 -0.10421749 0.019709568 1.2949846 -9.2409746 0 1073000 -9.2409754 -9.2409754 -0.0015100977 0.0056620167 -0.023979879 0.013787569 -9.2409754 0 1073100 -9.2409754 -9.2409754 -0.0061526497 -0.018683656 0.017890165 -0.017664458 -9.2409754 0 1073200 -9.2409754 -9.2409754 0.00034373174 -0.002554678 0.0029155968 0.0006702764 -9.2409754 0 1073300 -9.2409754 -9.2409754 0.00012286249 0.002316413 0.001563995 -0.0035118205 -9.2409754 0 1073400 -9.2409754 -9.2409754 0.00084616613 0.0018318471 -0.00019520785 0.00090185914 -9.2409754 0 1073500 -9.2409754 -9.2409754 4.7829691e-05 0.00032045913 0.00058029379 -0.00075726384 -9.2409754 0 1073507 -9.2409754 -9.2409754 -7.6845658e-05 0.00022479434 -0.00034456215 -0.00011076916 -9.2409754 0 Loop time of 1.5196 on 1 procs for 560 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24097456099 -9.24097540231 -9.24097540231 Force two-norm initial, final = 0.00352218 1.15119e-06 Force max component initial, final = 0.00344195 9.15832e-07 Final line search alpha, max atom move = 1 9.15832e-07 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.03 Other | | 0.04877 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073507 -9.241438 -9.241438 -0.98588974 0.3465179 -0.13609362 -3.1680935 -9.241438 0 1073600 -9.241443 -9.241443 0.012523232 -0.045950262 0.023148663 0.060371296 -9.241443 0 1073700 -9.241443 -9.241443 -0.023279849 -0.026082285 0.0027378273 -0.046495089 -9.241443 0 1073800 -9.241443 -9.241443 0.0023462577 0.002735497 0.0049129014 -0.00060962518 -9.241443 0 1073900 -9.241443 -9.241443 0.0002888117 0.0012310099 -0.0014451663 0.0010805915 -9.241443 0 1074000 -9.241443 -9.241443 -7.2227425e-06 6.5436891e-05 -3.1278202e-05 -5.5826917e-05 -9.241443 0 1074100 -9.241443 -9.241443 -7.2312096e-06 -2.9814326e-05 1.5513603e-05 -7.3929058e-06 -9.241443 0 1074179 -9.241443 -9.241443 3.5646915e-08 -7.9852296e-09 6.3241102e-08 5.1684873e-08 -9.241443 0 Loop time of 1.83473 on 1 procs for 672 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 = -9.24143795035 -9.24144304738 -9.24144304738 Force two-norm initial, final = 0.0086443 3.44913e-10 Force max component initial, final = 0.00842067 1.68085e-10 Final line search alpha, max atom move = 1 1.68085e-10 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7568 | 1.7568 | 1.7568 | 0.0 | 95.75 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.04 Comm | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.04 Other | | 0.05827 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074179 -9.2425424 -9.2425424 -2.3456011 0.76951884 -0.28695658 -7.5193657 -9.2425424 0 1074200 -9.2425689 -9.2425689 0.038417912 -0.013206204 0.079317627 0.049142313 -9.2425689 0 1074300 -9.2425714 -9.2425714 0.038153805 -0.0054676156 -0.040235165 0.16016419 -9.2425714 0 1074400 -9.2425716 -9.2425716 0.078365948 0.11694685 0.090984933 0.027166063 -9.2425716 0 1074500 -9.2425717 -9.2425717 -0.0064794928 0.0064290922 0.00051801659 -0.026385587 -9.2425717 0 1074600 -9.2425717 -9.2425717 0.010854796 0.0045694593 0.018125397 0.0098695331 -9.2425717 0 1074700 -9.2425717 -9.2425717 -0.005209102 0.0011338779 -0.012782995 -0.003978189 -9.2425717 0 1074800 -9.2425717 -9.2425717 0.003460176 -0.0028647029 0.013106339 0.0001388914 -9.2425717 0 1074900 -9.2425717 -9.2425717 -0.0011505132 -0.0022230313 -0.0019384752 0.00070996687 -9.2425717 0 1075000 -9.2425717 -9.2425717 7.2763587e-05 0.00011017087 5.8450535e-05 4.9669356e-05 -9.2425717 0 1075059 -9.2425717 -9.2425717 7.0346956e-05 8.4955878e-05 0.00017739689 -5.1311896e-05 -9.2425717 0 Loop time of 2.3459 on 1 procs for 880 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24254237319 -9.24257167459 -9.24257167459 Force two-norm initial, final = 0.0204993 5.46916e-07 Force max component initial, final = 0.0199852 4.7144e-07 Final line search alpha, max atom move = 1 4.7144e-07 Iterations, force evaluations = 880 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2185 | 2.2185 | 2.2185 | 0.0 | 94.57 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 0.12 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 1.63 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.04 Other | | 0.08501 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1075059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075059 -9.244303 -9.244303 -3.6848824 1.1497444 -0.43389146 -11.7705 -9.244303 0 1075100 -9.2443718 -9.2443718 0.36908478 1.0328554 1.0930947 -1.0186957 -9.2443718 0 1075200 -9.2443757 -9.2443757 0.19034269 0.22692361 -0.043398241 0.3875027 -9.2443757 0 1075300 -9.2443762 -9.2443762 -0.063413468 -0.091293566 0.018128262 -0.1170751 -9.2443762 0 1075400 -9.2443762 -9.2443762 0.048669334 0.048472724 0.013774048 0.083761232 -9.2443762 0 1075500 -9.2443762 -9.2443762 0.0032354732 0.014359814 1.4773254e-05 -0.0046681671 -9.2443762 0 1075600 -9.2443762 -9.2443762 0.0023935549 -0.0059565606 0.0016313566 0.011505869 -9.2443762 0 1075700 -9.2443762 -9.2443762 0.0023261198 0.007954335 -0.00011239742 -0.0008635781 -9.2443762 0 1075800 -9.2443762 -9.2443762 -0.0026430755 -0.0023643374 -0.0018045949 -0.0037602941 -9.2443762 0 1075900 -9.2443762 -9.2443762 -0.0016525345 0.0015344006 -5.5988083e-05 -0.0064360161 -9.2443762 0 1076000 -9.2443762 -9.2443762 0.00016436905 0.00034149849 0.00020428523 -5.2676572e-05 -9.2443762 0 1076005 -9.2443762 -9.2443762 1.3495687e-05 -1.2443918e-05 -6.7784119e-06 5.9709392e-05 -9.2443762 0 Loop time of 2.49911 on 1 procs for 946 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 = -9.24430297616 -9.24437623733 -9.24437623733 Force two-norm initial, final = 0.0320732 1.86714e-07 Force max component initial, final = 0.0312803 1.58678e-07 Final line search alpha, max atom move = 1 1.58678e-07 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3709 | 2.3709 | 2.3709 | 0.0 | 94.87 Neigh | 0.0057364 | 0.0057364 | 0.0057364 | 0.0 | 0.23 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 1.13 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.09304 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1076005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076005 -9.2467411 -9.2467411 -5.008609 1.4694988 -0.57590552 -15.91942 -9.2467411 0 1076100 -9.2468764 -9.2468764 -0.017474054 -0.21937961 0.07044511 0.096512343 -9.2468764 0 1076200 -9.246877 -9.246877 0.012317363 0.099913675 -0.075636806 0.012675221 -9.246877 0 1076300 -9.2468774 -9.2468774 0.0013882374 -0.044166202 0.070206103 -0.021875189 -9.2468774 0 1076400 -9.2468779 -9.2468779 -0.0086159208 0.0075326603 -0.016670035 -0.016710388 -9.2468779 0 1076500 -9.246878 -9.246878 0.00020642651 -0.00053108846 0.0018260137 -0.00067564567 -9.246878 0 1076600 -9.246878 -9.246878 0.0012741092 0.0023847033 0.00057621689 0.0008614075 -9.246878 0 1076700 -9.246878 -9.246878 0.00014405957 7.6259054e-05 0.00013024946 0.00022567021 -9.246878 0 1076711 -9.246878 -9.246878 -9.3731182e-09 1.0054976e-07 -8.268929e-08 -4.5979822e-08 -9.246878 0 Loop time of 1.81914 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24674112929 -9.24687796016 -9.24687796016 Force two-norm initial, final = 0.0433564 2.12577e-08 Force max component initial, final = 0.0422981 3.90975e-09 Final line search alpha, max atom move = 0.5 1.95488e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7207 | 1.7207 | 1.7207 | 0.0 | 94.59 Neigh | 0.0059927 | 0.0059927 | 0.0059927 | 0.0 | 0.33 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 1.24 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.06894 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076711 -9.2498947 -9.2498947 -5.7013621 2.4956044 -0.5739412 -19.02575 -9.2498947 0 1076800 -9.2501031 -9.2501031 -0.17388846 -0.079536514 -0.52108315 0.078954289 -9.2501031 0 1076900 -9.2501036 -9.2501036 -0.047570519 0.026237987 -0.083619095 -0.085330448 -9.2501036 0 1077000 -9.2501036 -9.2501036 -0.0072283562 -0.0078849163 -0.020675448 0.0068752956 -9.2501036 0 1077100 -9.2501036 -9.2501036 0.003179314 -0.0032098254 0.00022435197 0.012523415 -9.2501036 0 1077200 -9.2501036 -9.2501036 0.00042674234 0.00093702647 0.00020642352 0.00013677704 -9.2501036 0 1077204 -9.2501036 -9.2501036 4.3967743e-05 0.00015317795 -3.7311467e-05 1.6036741e-05 -9.2501036 0 Loop time of 1.69448 on 1 procs for 493 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 = -9.24989467701 -9.25010363608 -9.25010363608 Force two-norm initial, final = 0.0520933 6.56195e-07 Force max component initial, final = 0.0505387 4.06749e-07 Final line search alpha, max atom move = 1 4.06749e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 95.11 Neigh | 0.0080171 | 0.0080171 | 0.0080171 | 0.0 | 0.47 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.88 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.03 Other | | 0.05937 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1077204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077204 -9.2537756 -9.2537756 -7.5949214 1.8105943 -0.83191693 -23.763442 -9.2537756 0 1077300 -9.2540926 -9.2540926 -0.046238739 0.055467062 -0.035431859 -0.15875142 -9.2540926 0 1077400 -9.254094 -9.254094 0.034918857 0.0073190043 0.040307936 0.057129632 -9.254094 0 1077500 -9.2540941 -9.2540941 0.0094546765 0.073672193 -0.034841267 -0.010466897 -9.2540941 0 1077600 -9.2540941 -9.2540941 0.050813269 0.024636972 0.080215037 0.047587797 -9.2540941 0 1077700 -9.2540941 -9.2540941 -0.01941388 -0.02979389 -0.018087487 -0.010360262 -9.2540941 0 1077800 -9.2540941 -9.2540941 0.0026379551 0.0034713396 0.0030314599 0.0014110657 -9.2540941 0 1077883 -9.2540941 -9.2540941 -2.3054537e-05 -2.8099435e-05 -9.4856093e-06 -3.1578568e-05 -9.2540941 0 Loop time of 1.84525 on 1 procs for 679 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25377556064 -9.2540941137 -9.2540941137 Force two-norm initial, final = 0.0646294 1.38246e-07 Force max component initial, final = 0.0631047 8.38587e-08 Final line search alpha, max atom move = 1 8.38587e-08 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7434 | 1.7434 | 1.7434 | 0.0 | 94.48 Neigh | 0.011567 | 0.011567 | 0.011567 | 0.0 | 0.63 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 1.15 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Other | | 0.06814 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1077883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077883 -9.2583865 -9.2583865 -8.4787816 2.397086 -0.70883096 -27.1246 -9.2583865 0 1077900 -9.2587531 -9.2587531 -0.79322293 2.0397809 -0.53563246 -3.8838173 -9.2587531 0 1078000 -9.2588 -9.2588 -0.69489557 -0.83031856 -0.57430152 -0.68006662 -9.2588 0 1078100 -9.2588111 -9.2588111 0.052923805 0.14415887 0.070698651 -0.056086106 -9.2588111 0 1078200 -9.2588114 -9.2588114 0.031744314 0.063936604 0.023772203 0.0075241346 -9.2588114 0 1078300 -9.2588114 -9.2588114 -0.03943436 -0.039586253 -0.029450997 -0.04926583 -9.2588114 0 1078400 -9.2588114 -9.2588114 0.00067151706 1.8319582e-05 0.0010977243 0.00089850734 -9.2588114 0 1078500 -9.2588114 -9.2588114 -6.9739439e-05 -0.00010541248 -4.8261538e-05 -5.5544302e-05 -9.2588114 0 1078589 -9.2588114 -9.2588114 2.2157423e-08 -5.9547101e-07 7.0012736e-07 -3.8184079e-08 -9.2588114 0 Loop time of 1.90487 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2583865178 -9.25881144605 -9.25881144605 Force two-norm initial, final = 0.0738247 2.80568e-08 Force max component initial, final = 0.0720025 5.73014e-09 Final line search alpha, max atom move = 0.5 2.86507e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 94.43 Neigh | 0.012001 | 0.012001 | 0.012001 | 0.0 | 0.63 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 1.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.04 Other | | 0.0709 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1078589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078589 -9.2637056 -9.2637056 -10.481687 0.64361757 -0.99019851 -31.09848 -9.2637056 0 1078600 -9.2641487 -9.2641487 -0.84362067 -1.1609401 -1.4544232 0.084501347 -9.2641487 0 1078700 -9.2642597 -9.2642597 -0.17372917 0.13126555 -0.53617042 -0.11628265 -9.2642597 0 1078800 -9.2642605 -9.2642605 0.035474404 0.066233264 0.030246865 0.009943084 -9.2642605 0 1078900 -9.2642605 -9.2642605 -0.0033543724 -0.012012506 0.0069535047 -0.0050041162 -9.2642605 0 1079000 -9.2642605 -9.2642605 0.0010213791 0.00059471688 0.0023708091 9.8611359e-05 -9.2642605 0 1079100 -9.2642605 -9.2642605 -0.0011307967 -0.0014617955 -0.0016620841 -0.00026851054 -9.2642605 0 1079200 -9.2642605 -9.2642605 9.7973841e-05 0.00023878857 4.0457835e-05 1.4675115e-05 -9.2642605 0 1079300 -9.2642605 -9.2642605 -3.6932758e-06 -7.2632635e-06 -1.5706076e-06 -2.2459563e-06 -9.2642605 0 1079400 -9.2642605 -9.2642605 1.3501e-07 -2.513069e-07 -2.2739529e-07 8.8373219e-07 -9.2642605 0 1079500 -9.2642605 -9.2642605 1.5641478e-08 1.8042115e-08 1.8893807e-08 9.9885099e-09 -9.2642605 0 1079600 -9.2642605 -9.2642605 -9.2734663e-10 -1.2628877e-10 -1.1912501e-10 -2.5366261e-09 -9.2642605 0 1079700 -9.2642605 -9.2642605 7.0259727e-10 1.960535e-10 3.9646197e-09 -2.0528814e-09 -9.2642605 0 1079759 -9.2642605 -9.2642605 -1.7690973e-10 -1.4066537e-09 1.4548498e-09 -5.7892527e-10 -9.2642605 0 Loop time of 3.24138 on 1 procs for 1170 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26370558656 -9.26426053457 -9.26426053457 Force two-norm initial, final = 0.0842834 5.70863e-12 Force max component initial, final = 0.0825157 3.85848e-12 Final line search alpha, max atom move = 1 3.85848e-12 Iterations, force evaluations = 1170 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0464 | 3.0464 | 3.0464 | 0.0 | 93.99 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 0.38 Comm | 0.035044 | 0.035044 | 0.035044 | 0.0 | 1.08 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.04 Other | | 0.146 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1079759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079759 -9.2696605 -9.2696605 -10.682335 0.96149466 -1.383556 -31.624942 -9.2696605 0 1079800 -9.2702407 -9.2702407 -0.4717489 -0.57805037 -0.18129664 -0.6558997 -9.2702407 0 1079900 -9.2702809 -9.2702809 0.1979559 -0.2761185 0.9523755 -0.082389312 -9.2702809 0 1080000 -9.2702815 -9.2702815 0.038240841 0.014944448 0.078027014 0.02175106 -9.2702815 0 1080100 -9.2702816 -9.2702816 -0.0050752438 -0.0059196845 -0.00078241091 -0.0085236358 -9.2702816 0 1080200 -9.2702816 -9.2702816 0.00034072596 0.00010137518 0.00056122625 0.00035957645 -9.2702816 0 1080298 -9.2702816 -9.2702816 4.0258919e-05 0.00019548248 -9.6367968e-05 2.1662244e-05 -9.2702816 0 Loop time of 1.38336 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 = -9.26966047075 -9.27028157618 -9.27028157618 Force two-norm initial, final = 0.0859228 6.40972e-07 Force max component initial, final = 0.08387 5.18102e-07 Final line search alpha, max atom move = 1 5.18102e-07 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2949 | 1.2949 | 1.2949 | 0.0 | 93.60 Neigh | 0.017182 | 0.017182 | 0.017182 | 0.0 | 1.24 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.04 Other | | 0.05319 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1080298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080298 -9.2759492 -9.2759492 -10.994215 0.49121289 -0.77530225 -32.698555 -9.2759492 0 1080300 -9.275979 -9.275979 -3.5590246 -4.9555302 -5.0008795 -0.72066417 -9.275979 0 1080400 -9.2765908 -9.2765908 0.028466765 -0.71016551 0.2270965 0.56846931 -9.2765908 0 1080500 -9.2766009 -9.2766009 -0.011057968 0.0036000581 -0.011597817 -0.025176146 -9.2766009 0 1080600 -9.276601 -9.276601 -0.00040297374 -0.00037729268 -0.00065855587 -0.00017307268 -9.276601 0 1080700 -9.276601 -9.276601 6.2489963e-05 0.00090979839 -0.00072510686 2.7783651e-06 -9.276601 0 1080797 -9.276601 -9.276601 -0.00028983859 -0.00085163838 0.0002428728 -0.00026075019 -9.276601 0 Loop time of 1.26782 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 = -9.2759492348 -9.27660102616 -9.27660102616 Force two-norm initial, final = 0.0886762 2.48095e-06 Force max component initial, final = 0.086671 2.25594e-06 Final line search alpha, max atom move = 1 2.25594e-06 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 93.79 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 1.08 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 1.22 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.04885 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080797 -9.2820588 -9.2820588 -10.735958 -1.356363 -0.22873185 -30.622778 -9.2820588 0 1080800 -9.2820993 -9.2820993 3.9880572 -4.8039003 -5.9134707 22.681543 -9.2820993 0 1080900 -9.2826321 -9.2826321 0.28302027 0.2075202 0.20477197 0.43676865 -9.2826321 0 1081000 -9.2826346 -9.2826346 0.065252385 0.090983765 0.056162542 0.048610848 -9.2826346 0 1081100 -9.2826347 -9.2826347 0.032015258 0.028401372 0.096189128 -0.028544726 -9.2826347 0 1081200 -9.2826348 -9.2826348 0.04631297 0.067533323 0.010270209 0.061135378 -9.2826348 0 1081300 -9.2826348 -9.2826348 0.0040263767 0.0019100172 -0.0014082421 0.011577355 -9.2826348 0 1081400 -9.2826348 -9.2826348 9.7491311e-05 -0.00012971829 0.00016609689 0.00025609532 -9.2826348 0 1081475 -9.2826348 -9.2826348 4.1085434e-05 -2.0936982e-05 8.9495194e-05 5.4698089e-05 -9.2826348 0 Loop time of 1.98176 on 1 procs for 678 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28205879159 -9.28263478817 -9.28263478817 Force two-norm initial, final = 0.0831043 3.89924e-07 Force max component initial, final = 0.0811278 2.36993e-07 Final line search alpha, max atom move = 1 2.36993e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8316 | 1.8316 | 1.8316 | 0.0 | 92.43 Neigh | 0.045153 | 0.045153 | 0.045153 | 0.0 | 2.28 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 1.08 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.04 Other | | 0.08277 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 34 Dangerous builds = 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 : 1081475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081475 -9.2871821 -9.2871821 -8.6011282 -1.7815942 0.71867993 -24.74047 -9.2871821 0 1081500 -9.2875204 -9.2875204 -6.2849819 -8.6924821 -5.9376496 -4.2248139 -9.2875204 0 1081600 -9.2875559 -9.2875559 -0.34657914 -0.23730931 -0.82812514 0.025697029 -9.2875559 0 1081700 -9.2875563 -9.2875563 0.0056788848 0.035380254 0.0021238283 -0.020467428 -9.2875563 0 1081800 -9.2875563 -9.2875563 -0.0042125442 -0.019642495 -0.0074776925 0.014482554 -9.2875563 0 1081900 -9.2875563 -9.2875563 0.00029648818 -0.00087110394 0.00038506988 0.0013754986 -9.2875563 0 1082000 -9.2875563 -9.2875563 3.3859052e-05 5.278903e-05 1.2871832e-05 3.5916293e-05 -9.2875563 0 1082096 -9.2875563 -9.2875563 1.7452391e-06 -2.0109922e-06 9.8450212e-06 -2.5983116e-06 -9.2875563 0 Loop time of 1.52864 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 = -9.2871820817 -9.28755634057 -9.28755634057 Force two-norm initial, final = 0.0672802 3.17769e-08 Force max component initial, final = 0.0655132 2.60605e-08 Final line search alpha, max atom move = 1 2.60605e-08 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 94.22 Neigh | 0.011165 | 0.011165 | 0.011165 | 0.0 | 0.73 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 1.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.04 Other | | 0.05777 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1082096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082096 -9.290395 -9.290395 -5.0277445 -2.2901717 2.0691027 -14.862165 -9.290395 0 1082100 -9.2904568 -9.2904568 -4.8301704 9.6738863 -3.4499695 -20.714428 -9.2904568 0 1082200 -9.2905269 -9.2905269 0.068152423 0.10955396 -0.04786577 0.14276908 -9.2905269 0 1082300 -9.290527 -9.290527 -0.0016394999 0.015245138 -0.0037391041 -0.016424534 -9.290527 0 1082400 -9.290527 -9.290527 -0.0002010067 -0.0032871791 9.5001486e-05 0.0025891575 -9.290527 0 1082500 -9.290527 -9.290527 0.00013823913 7.1605571e-06 0.00028709085 0.00012046597 -9.290527 0 1082600 -9.290527 -9.290527 -6.1852816e-05 -5.1817993e-05 -6.8730486e-05 -6.5009969e-05 -9.290527 0 1082615 -9.290527 -9.290527 8.2266096e-06 5.325747e-06 1.0900222e-05 8.4538596e-06 -9.290527 0 Loop time of 1.44179 on 1 procs for 519 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29039496173 -9.2905269765 -9.2905269765 Force two-norm initial, final = 0.0411267 3.97855e-08 Force max component initial, final = 0.0393412 2.88466e-08 Final line search alpha, max atom move = 1 2.88466e-08 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3651 | 1.3651 | 1.3651 | 0.0 | 94.68 Neigh | 0.0075612 | 0.0075612 | 0.0075612 | 0.0 | 0.52 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 1.12 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.05217 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1082615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082615 -9.291029 -9.291029 -0.98108219 -4.0404695 3.3961334 -2.2989105 -9.291029 0 1082700 -9.2910328 -9.2910328 -0.00029748305 -0.0037326626 -0.0010001242 0.0038403377 -9.2910328 0 1082800 -9.2910328 -9.2910328 -0.0018059916 -0.0027654515 -0.0029073557 0.00025483244 -9.2910328 0 1082820 -9.2910328 -9.2910328 -0.00025728612 -0.00047927727 -0.00015918632 -0.00013339477 -9.2910328 0 Loop time of 0.510328 on 1 procs for 205 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29102895726 -9.29103283341 -9.29103283341 Force two-norm initial, final = 0.0152966 1.57201e-06 Force max component initial, final = 0.0106933 1.2685e-06 Final line search alpha, max atom move = 1 1.2685e-06 Iterations, force evaluations = 205 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48342 | 0.48342 | 0.48342 | 0.0 | 94.73 Neigh | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.20 Comm | 0.0059917 | 0.0059917 | 0.0059917 | 0.0 | 1.17 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.04 Other | | 0.01962 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1082820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082820 -9.2891401 -9.2891401 3.4581483 -4.6790781 4.6346034 10.41892 -9.2891401 0 1082900 -9.289201 -9.289201 -0.18269495 -0.7536454 -0.57055348 0.77611404 -9.289201 0 1083000 -9.2892016 -9.2892016 -0.00063306088 0.057874415 -0.031572738 -0.02820086 -9.2892016 0 1083100 -9.2892016 -9.2892016 -0.0088023665 -0.019978465 0.009701189 -0.016129823 -9.2892016 0 1083200 -9.2892016 -9.2892016 -0.0045630915 -0.0053404209 -0.0014664374 -0.0068824163 -9.2892016 0 1083300 -9.2892016 -9.2892016 -0.00058919255 -0.00081943181 -0.0005044585 -0.00044368735 -9.2892016 0 1083400 -9.2892016 -9.2892016 -4.3443848e-06 -4.1709237e-06 -5.0058551e-06 -3.8563755e-06 -9.2892016 0 1083500 -9.2892016 -9.2892016 -1.4692011e-06 -9.3284195e-07 -1.9981134e-06 -1.4766479e-06 -9.2892016 0 1083526 -9.2892016 -9.2892016 -1.2304109e-10 7.3845126e-10 -4.0869659e-10 -6.9887793e-10 -9.2892016 0 Loop time of 1.78647 on 1 procs for 706 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.289140143 -9.289201581 -9.289201581 Force two-norm initial, final = 0.0332065 1.31781e-10 Force max component initial, final = 0.0275731 2.56627e-11 Final line search alpha, max atom move = 0.5 1.28314e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6944 | 1.6944 | 1.6944 | 0.0 | 94.84 Neigh | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 0.15 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 1.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.06787 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1083526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083526 -9.2854964 -9.2854964 6.8532746 -4.9009018 5.3371784 20.123547 -9.2854964 0 1083600 -9.2857036 -9.2857036 0.14049552 -0.2643317 0.13510682 0.55071145 -9.2857036 0 1083700 -9.2857101 -9.2857101 0.24093336 0.29920574 0.53191069 -0.10831635 -9.2857101 0 1083800 -9.2857103 -9.2857103 0.034570493 0.079803874 0.04324152 -0.019333916 -9.2857103 0 1083900 -9.2857104 -9.2857104 -0.011371087 -0.0076964912 -0.0078730083 -0.018543761 -9.2857104 0 1084000 -9.2857104 -9.2857104 -0.0034698164 -0.0063889604 -0.0060277103 0.0020072214 -9.2857104 0 1084100 -9.2857104 -9.2857104 0.0010716818 0.00026216085 7.1850422e-05 0.0028810341 -9.2857104 0 1084200 -9.2857104 -9.2857104 0.00028274463 0.00038313192 0.00040024394 6.485804e-05 -9.2857104 0 1084260 -9.2857104 -9.2857104 2.2389426e-05 0.00078442251 -0.00031035998 -0.00040689426 -9.2857104 0 Loop time of 1.91973 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 = -9.28549640242 -9.28571036118 -9.28571036118 Force two-norm initial, final = 0.0578558 2.61278e-06 Force max component initial, final = 0.0532627 2.07708e-06 Final line search alpha, max atom move = 1 2.07708e-06 Iterations, force evaluations = 734 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.817 | 1.817 | 1.817 | 0.0 | 94.65 Neigh | 0.0052493 | 0.0052493 | 0.0052493 | 0.0 | 0.27 Comm | 0.022469 | 0.022469 | 0.022469 | 0.0 | 1.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.07417 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1084260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084260 -9.2810732 -9.2810732 8.9909202 -3.9885151 5.4333733 25.527902 -9.2810732 0 1084300 -9.2813836 -9.2813836 -0.18009255 -0.28739375 0.53557163 -0.78845553 -9.2813836 0 1084400 -9.2813954 -9.2813954 -0.59860602 -0.63911509 -0.53590814 -0.62079482 -9.2813954 0 1084500 -9.2814017 -9.2814017 -0.27975192 0.2338338 -0.53807534 -0.53501424 -9.2814017 0 1084600 -9.2814037 -9.2814037 0.30859253 0.043234456 0.49767583 0.3848673 -9.2814037 0 1084700 -9.281404 -9.281404 -0.0073776156 -0.031486596 -0.0097990014 0.019152751 -9.281404 0 1084800 -9.281404 -9.281404 -0.015058104 -0.011852983 -0.017390481 -0.015930849 -9.281404 0 1084900 -9.281404 -9.281404 -0.00051215567 0.0015174911 0.00086396091 -0.0039179191 -9.281404 0 1085000 -9.281404 -9.281404 0.014851557 0.005586196 0.010071972 0.028896502 -9.281404 0 1085100 -9.281404 -9.281404 0.00077060017 0.0013668033 0.0016093114 -0.00066431412 -9.281404 0 1085200 -9.281404 -9.281404 5.2242645e-05 -6.1182381e-05 0.00013174098 8.6169336e-05 -9.281404 0 1085300 -9.281404 -9.281404 7.3858128e-05 0.00018391534 5.4286475e-05 -1.6627432e-05 -9.281404 0 1085313 -9.281404 -9.281404 -1.1344206e-05 -2.0137587e-06 -2.5779156e-05 -6.2397041e-06 -9.281404 0 Loop time of 2.71876 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28107324082 -9.2814040413 -9.2814040413 Force two-norm initial, final = 0.0714959 8.90762e-08 Force max component initial, final = 0.0675836 6.82652e-08 Final line search alpha, max atom move = 1 6.82652e-08 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5733 | 2.5733 | 2.5733 | 0.0 | 94.65 Neigh | 0.0067458 | 0.0067458 | 0.0067458 | 0.0 | 0.25 Comm | 0.032214 | 0.032214 | 0.032214 | 0.0 | 1.18 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.04 Other | | 0.1051 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1085313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085313 -9.2765949 -9.2765949 9.1002829 -4.4583003 5.0534106 26.705738 -9.2765949 0 1085400 -9.2769407 -9.2769407 0.058217715 0.73113852 -0.24079916 -0.31568621 -9.2769407 0 1085500 -9.2769471 -9.2769471 0.093134573 -0.27292589 0.27938728 0.27294233 -9.2769471 0 1085600 -9.2769484 -9.2769484 0.061487106 0.17254575 -0.050313017 0.062228585 -9.2769484 0 1085700 -9.2769492 -9.2769492 -0.031824152 -0.0051943852 -0.083305421 -0.0069726482 -9.2769492 0 1085800 -9.2769492 -9.2769492 -5.8620937e-05 -0.0054439142 -0.0013746774 0.0066427288 -9.2769492 0 1085900 -9.2769492 -9.2769492 9.828621e-06 0.00021717194 0.00011493098 -0.00030261706 -9.2769492 0 1086000 -9.2769492 -9.2769492 -3.850934e-07 -2.2590161e-05 -1.4055857e-05 3.5490738e-05 -9.2769492 0 1086028 -9.2769492 -9.2769492 1.5020588e-07 -1.6603433e-06 1.2650605e-07 1.9844549e-06 -9.2769492 0 Loop time of 1.95367 on 1 procs for 715 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27659486442 -9.27694921467 -9.27694921467 Force two-norm initial, final = 0.0745836 2.87832e-08 Force max component initial, final = 0.0707252 5.76387e-09 Final line search alpha, max atom move = 1 5.76387e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8577 | 1.8577 | 1.8577 | 0.0 | 95.09 Neigh | 0.0043786 | 0.0043786 | 0.0043786 | 0.0 | 0.22 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 1.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.06946 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1086028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086028 -9.2724644 -9.2724644 8.5623939 -3.9200456 4.415048 25.192179 -9.2724644 0 1086100 -9.2727705 -9.2727705 0.33332882 0.19185483 0.092689225 0.7154424 -9.2727705 0 1086200 -9.2727756 -9.2727756 -0.43343199 -0.51242337 -0.35119147 -0.43668114 -9.2727756 0 1086300 -9.2727762 -9.2727762 0.11578419 0.1093899 0.22949041 0.0084722715 -9.2727762 0 1086400 -9.2727764 -9.2727764 0.01085154 -0.092850773 0.084847375 0.040558019 -9.2727764 0 1086500 -9.2727764 -9.2727764 -0.0077583042 0.047299696 -0.054804893 -0.015769716 -9.2727764 0 1086600 -9.2727764 -9.2727764 0.0053821269 -0.023047334 0.020283423 0.018910291 -9.2727764 0 1086700 -9.2727765 -9.2727765 -0.014669994 -0.0043808951 -0.0058338839 -0.033795204 -9.2727765 0 1086800 -9.2727765 -9.2727765 0.0059117369 0.0078225261 0.0039227526 0.0059899319 -9.2727765 0 1086900 -9.2727765 -9.2727765 -0.0075923454 -0.0044588708 -0.0095865414 -0.0087316241 -9.2727765 0 1087000 -9.2727765 -9.2727765 0.0015683181 0.0010786917 0.0023353713 0.0012908912 -9.2727765 0 1087100 -9.2727765 -9.2727765 -0.00011001813 -0.0023042136 0.0031644871 -0.0011903279 -9.2727765 0 1087200 -9.2727765 -9.2727765 -0.00032426738 -1.434675e-05 -0.00055017395 -0.00040828144 -9.2727765 0 1087300 -9.2727765 -9.2727765 -5.4311348e-06 -4.1504452e-06 -7.1648756e-06 -4.9780836e-06 -9.2727765 0 1087342 -9.2727765 -9.2727765 -3.614381e-07 -8.2140005e-07 3.6360676e-07 -6.26521e-07 -9.2727765 0 Loop time of 3.56459 on 1 procs for 1314 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 = -9.27246442003 -9.27277645957 -9.27277645957 Force two-norm initial, final = 0.0700711 2.95856e-09 Force max component initial, final = 0.0667397 2.177e-09 Final line search alpha, max atom move = 1 2.177e-09 Iterations, force evaluations = 1314 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3873 | 3.3873 | 3.3873 | 0.0 | 95.03 Neigh | 0.0070355 | 0.0070355 | 0.0070355 | 0.0 | 0.20 Comm | 0.039451 | 0.039451 | 0.039451 | 0.0 | 1.11 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.04 Other | | 0.1291 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1087342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087342 -9.2689178 -9.2689178 7.1251954 -3.8490128 3.3804626 21.844136 -9.2689178 0 1087400 -9.2691478 -9.2691478 -0.093984133 -0.33407312 -0.23917679 0.29129751 -9.2691478 0 1087500 -9.269152 -9.269152 -0.0037182272 0.00054486663 0.0097441633 -0.021443711 -9.269152 0 1087600 -9.269152 -9.269152 -0.004853614 -0.00060430621 -0.01179852 -0.0021580155 -9.269152 0 1087700 -9.269152 -9.269152 4.1333867e-06 0.00017444394 -0.00024636115 8.4317374e-05 -9.269152 0 1087722 -9.269152 -9.269152 -2.2812624e-06 -2.853277e-05 3.3551199e-05 -1.1862216e-05 -9.269152 0 Loop time of 1.1977 on 1 procs for 380 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26891777438 -9.26915203401 -9.26915203401 Force two-norm initial, final = 0.0607546 2.79128e-07 Force max component initial, final = 0.0578892 8.89362e-08 Final line search alpha, max atom move = 0.5 4.44681e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 94.58 Neigh | 0.020945 | 0.020945 | 0.020945 | 0.0 | 1.75 Comm | 0.009937 | 0.009937 | 0.009937 | 0.0 | 0.83 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.03 Other | | 0.03367 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087722 -9.2660643 -9.2660643 6.3209228 -2.2436343 3.2682082 17.938195 -9.2660643 0 1087800 -9.2662207 -9.2662207 -0.021394145 -0.031575823 -0.11993646 0.087329846 -9.2662207 0 1087900 -9.2662228 -9.2662228 -0.012027162 -0.0096790463 -0.014595475 -0.011806964 -9.2662228 0 1088000 -9.2662228 -9.2662228 0.00159893 0.0020197225 0.0031081607 -0.0003310932 -9.2662228 0 1088100 -9.2662228 -9.2662228 6.2410195e-06 1.5033748e-06 -2.3955063e-05 4.1174746e-05 -9.2662228 0 1088116 -9.2662228 -9.2662228 -3.9886863e-05 -4.6036452e-05 -3.6452567e-05 -3.717157e-05 -9.2662228 0 Loop time of 0.845427 on 1 procs for 394 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26606426718 -9.2662228266 -9.2662228266 Force two-norm initial, final = 0.0497467 2.19926e-07 Force max component initial, final = 0.0475517 1.22073e-07 Final line search alpha, max atom move = 1 1.22073e-07 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79736 | 0.79736 | 0.79736 | 0.0 | 94.31 Neigh | 0.0048325 | 0.0048325 | 0.0048325 | 0.0 | 0.57 Comm | 0.010414 | 0.010414 | 0.010414 | 0.0 | 1.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.03234 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1088116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088116 -9.2639519 -9.2639519 5.0696533 -1.3697077 2.4714461 14.107221 -9.2639519 0 1088200 -9.2640439 -9.2640439 0.38003371 0.10625638 0.17915584 0.85468891 -9.2640439 0 1088300 -9.2640456 -9.2640456 0.091353166 0.22933737 0.18943697 -0.14471485 -9.2640456 0 1088400 -9.2640458 -9.2640458 -0.091190896 -0.062319553 -0.052851811 -0.15840132 -9.2640458 0 1088500 -9.2640459 -9.2640459 -0.012264897 -0.023626984 -0.0077509628 -0.0054167442 -9.2640459 0 1088600 -9.2640459 -9.2640459 0.024571597 0.022026046 0.033970213 0.017718532 -9.2640459 0 1088674 -9.2640459 -9.2640459 -0.00021112132 4.1946008e-05 1.4194343e-05 -0.00068950432 -9.2640459 0 Loop time of 1.14037 on 1 procs for 558 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26395192093 -9.26404590237 -9.26404590237 Force two-norm initial, final = 0.0388904 1.94423e-06 Force max component initial, final = 0.0374059 1.82827e-06 Final line search alpha, max atom move = 1 1.82827e-06 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 94.50 Neigh | 0.0050201 | 0.0050201 | 0.0050201 | 0.0 | 0.44 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 1.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.04318 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1088674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088674 -9.2626221 -9.2626221 2.195402 -1.6534266 0.72904943 7.5105831 -9.2626221 0 1088700 -9.2626548 -9.2626548 -0.075605619 -0.048268513 -0.052465182 -0.12608316 -9.2626548 0 1088800 -9.2626571 -9.2626571 0.035028914 0.18692762 -0.090307454 0.0084665749 -9.2626571 0 1088900 -9.2626572 -9.2626572 0.085702529 0.094412986 0.021661288 0.14103331 -9.2626572 0 1089000 -9.2626572 -9.2626572 0.005545006 0.00092349449 0.01086746 0.0048440639 -9.2626572 0 1089100 -9.2626572 -9.2626572 -0.0023500312 -0.00081060301 0.001205948 -0.0074454387 -9.2626572 0 1089200 -9.2626572 -9.2626572 -0.00016975341 -0.00044654652 -9.6200223e-05 3.3486502e-05 -9.2626572 0 1089300 -9.2626572 -9.2626572 0.00016648222 0.00010979534 0.00024154314 0.00014810817 -9.2626572 0 1089375 -9.2626572 -9.2626572 -1.8324865e-05 -1.5110455e-05 -1.5166116e-05 -2.4698026e-05 -9.2626572 0 Loop time of 1.49142 on 1 procs for 701 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26262212297 -9.26265721629 -9.26265721629 Force two-norm initial, final = 0.020992 8.69839e-08 Force max component initial, final = 0.019919 6.5502e-08 Final line search alpha, max atom move = 1 6.5502e-08 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 94.84 Neigh | 0.0022502 | 0.0022502 | 0.0022502 | 0.0 | 0.15 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 1.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.05634 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1089375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089375 -9.2620424 -9.2620424 0.60217709 -0.95205951 0.0049898541 2.7536009 -9.2620424 0 1089400 -9.2620473 -9.2620473 -0.5305577 -0.77681171 -0.63100984 -0.18385156 -9.2620473 0 1089500 -9.2620477 -9.2620477 -0.0014896373 0.00014467168 -0.0012516386 -0.003361945 -9.2620477 0 1089600 -9.2620477 -9.2620477 -0.00013389963 -0.00071561165 -0.00047335519 0.00078726796 -9.2620477 0 1089700 -9.2620477 -9.2620477 8.4343805e-05 0.0001121351 0.00013057423 1.0322087e-05 -9.2620477 0 1089735 -9.2620477 -9.2620477 2.9492915e-08 1.8415819e-06 3.8802204e-06 -5.6333236e-06 -9.2620477 0 Loop time of 0.771086 on 1 procs for 360 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26204242387 -9.26204767514 -9.26204767514 Force two-norm initial, final = 0.00796177 6.94313e-08 Force max component initial, final = 0.0073038 1.49419e-08 Final line search alpha, max atom move = 0.5 7.47096e-09 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73131 | 0.73131 | 0.73131 | 0.0 | 94.84 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.11 Comm | 0.0092072 | 0.0092072 | 0.0092072 | 0.0 | 1.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.04 Other | | 0.0293 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089735 -9.2621944 -9.2621944 -0.3189359 0.16394112 -0.13444088 -0.98630795 -9.2621944 0 1089800 -9.2621949 -9.2621949 -0.0010248513 0.00016097239 -0.0058125808 0.0025770544 -9.2621949 0 1089900 -9.2621949 -9.2621949 -0.0001656581 0.00012282845 -0.00034443181 -0.00027537095 -9.2621949 0 1090000 -9.2621949 -9.2621949 -4.9422562e-07 -3.452506e-06 5.2957278e-06 -3.3258987e-06 -9.2621949 0 1090095 -9.2621949 -9.2621949 -1.2236308e-10 -6.6573191e-09 5.0504208e-09 1.2398091e-09 -9.2621949 0 Loop time of 0.795562 on 1 procs for 360 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 = -9.26219442453 -9.26219493915 -9.26219493915 Force two-norm initial, final = 0.00273317 9.08891e-11 Force max component initial, final = 0.00261622 1.82477e-11 Final line search alpha, max atom move = 0.5 9.12385e-12 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75575 | 0.75575 | 0.75575 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094013 | 0.0094013 | 0.0094013 | 0.0 | 1.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.04 Other | | 0.03002 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090095 -9.2630878 -9.2630878 -1.2045342 0.94545601 0.051964224 -4.6110228 -9.2630878 0 1090100 -9.2630974 -9.2630974 0.77903378 0.16991262 2.2716146 -0.10442588 -9.2630974 0 1090200 -9.263101 -9.263101 0.037448028 -0.16998784 0.15603831 0.12629362 -9.263101 0 1090300 -9.2631013 -9.2631013 0.062793592 0.14613549 0.065419103 -0.023173819 -9.2631013 0 1090400 -9.2631013 -9.2631013 -0.0093487815 -0.0031457224 -0.013942606 -0.010958016 -9.2631013 0 1090500 -9.2631013 -9.2631013 -0.00017194159 -0.0019365473 -0.00049602355 0.0019167461 -9.2631013 0 1090600 -9.2631013 -9.2631013 0.0014451252 0.0024093733 0.0014945405 0.00043146181 -9.2631013 0 1090700 -9.2631013 -9.2631013 -0.00053066783 -0.00045605358 -0.00046796038 -0.00066798954 -9.2631013 0 1090800 -9.2631013 -9.2631013 -8.3262984e-07 1.1444624e-05 -1.3168312e-05 -7.7420161e-07 -9.2631013 0 1090804 -9.2631013 -9.2631013 8.9335076e-07 5.1578301e-08 1.6018195e-06 1.0266545e-06 -9.2631013 0 Loop time of 1.49958 on 1 procs for 709 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2630877514 -9.2631013475 -9.2631013475 Force two-norm initial, final = 0.0128315 1.19878e-08 Force max component initial, final = 0.0122307 4.24854e-09 Final line search alpha, max atom move = 0.5 2.12427e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 94.83 Neigh | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.12 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 1.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.04 Other | | 0.05708 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090804 -9.264716 -9.264716 -3.5878492 1.3704058 -2.1815894 -9.9523641 -9.264716 0 1090900 -9.2647698 -9.2647698 0.075134414 -0.0354295 0.03466122 0.22617152 -9.2647698 0 1091000 -9.26477 -9.26477 -0.050482098 -0.054209578 -0.071270806 -0.02596591 -9.26477 0 1091100 -9.26477 -9.26477 -0.00084953632 0.0090568137 0.0028781094 -0.014483532 -9.26477 0 1091200 -9.26477 -9.26477 0.0032492549 0.0041556698 0.0038743726 0.0017177223 -9.26477 0 1091300 -9.26477 -9.26477 -2.7145923e-05 0.0017236128 -0.00062567891 -0.0011793716 -9.26477 0 1091400 -9.26477 -9.26477 -0.00024786991 -0.00028246751 -0.00025757164 -0.00020357058 -9.26477 0 1091428 -9.26477 -9.26477 -0.0011272325 -0.0012191751 -0.0012811214 -0.00088140106 -9.26477 0 Loop time of 1.53668 on 1 procs for 624 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2647159928 -9.26477000492 -9.26477000492 Force two-norm initial, final = 0.0278323 5.26599e-06 Force max component initial, final = 0.026397 3.39752e-06 Final line search alpha, max atom move = 1 3.39752e-06 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 95.42 Neigh | 0.003664 | 0.003664 | 0.003664 | 0.0 | 0.24 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 1.04 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.04 Other | | 0.05004 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091428 -9.267076 -9.267076 -4.6503052 2.0686348 -2.1188401 -13.90071 -9.267076 0 1091500 -9.2671826 -9.2671826 0.030476954 -0.4829532 -0.013825506 0.58820957 -9.2671826 0 1091600 -9.2671833 -9.2671833 0.047909639 0.028850008 0.067776831 0.047102076 -9.2671833 0 1091700 -9.2671834 -9.2671834 0.010312135 0.02413494 0.0031374544 0.0036640121 -9.2671834 0 1091800 -9.2671834 -9.2671834 -0.018409096 0.037359854 0.030056103 -0.12264325 -9.2671834 0 1091900 -9.2671834 -9.2671834 0.007540671 0.028060154 -0.0042833238 -0.0011548176 -9.2671834 0 1092000 -9.2671834 -9.2671834 1.0836351e-06 9.71008e-06 -7.2933653e-06 8.3419058e-07 -9.2671834 0 1092100 -9.2671834 -9.2671834 -3.1979886e-06 7.6297571e-06 2.7497849e-07 -1.7498702e-05 -9.2671834 0 1092110 -9.2671834 -9.2671834 2.9425878e-07 5.4574424e-06 -2.8911988e-06 -1.6834672e-06 -9.2671834 0 Loop time of 2.11701 on 1 procs for 682 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26707595517 -9.26718344445 -9.26718344445 Force two-norm initial, final = 0.038495 1.72283e-08 Force max component initial, final = 0.0368635 1.44691e-08 Final line search alpha, max atom move = 1 1.44691e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9971 | 1.9971 | 1.9971 | 0.0 | 94.34 Neigh | 0.0057526 | 0.0057526 | 0.0057526 | 0.0 | 0.27 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 0.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.03 Other | | 0.09439 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092110 -9.2701657 -9.2701657 -5.2987972 3.5491477 -2.7354694 -16.71007 -9.2701657 0 1092200 -9.2703318 -9.2703318 -0.82888442 -0.99072742 -0.6768017 -0.81912414 -9.2703318 0 1092300 -9.2703327 -9.2703327 0.0011678223 0.090413365 -0.01375639 -0.073153508 -9.2703327 0 1092400 -9.2703327 -9.2703327 -0.0021102537 -0.0095784566 -0.011745862 0.014993557 -9.2703327 0 1092500 -9.2703327 -9.2703327 0.00054075882 0.00049796264 0.00030820081 0.00081611302 -9.2703327 0 1092600 -9.2703327 -9.2703327 4.1238737e-05 3.8815428e-05 0.00012109544 -3.6194661e-05 -9.2703327 0 1092700 -9.2703327 -9.2703327 -2.526098e-07 -1.7297303e-07 3.065718e-08 -6.1551353e-07 -9.2703327 0 1092800 -9.2703327 -9.2703327 -5.7444166e-08 -5.5328693e-08 -8.7343214e-08 -2.966059e-08 -9.2703327 0 1092867 -9.2703327 -9.2703327 7.5857463e-09 3.9434128e-09 1.4094127e-08 4.7196993e-09 -9.2703327 0 Loop time of 1.91406 on 1 procs for 757 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27016565881 -9.2703326912 -9.2703326912 Force two-norm initial, final = 0.0469109 4.11016e-11 Force max component initial, final = 0.0443043 3.73605e-11 Final line search alpha, max atom move = 1 3.73605e-11 Iterations, force evaluations = 757 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8238 | 1.8238 | 1.8238 | 0.0 | 95.28 Neigh | 0.0058029 | 0.0058029 | 0.0058029 | 0.0 | 0.30 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 1.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.06349 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1092867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092867 -9.2739044 -9.2739044 -6.673164 3.6477733 -3.1539856 -20.51328 -9.2739044 0 1092900 -9.2741372 -9.2741372 -0.32243228 -0.56734327 -0.42537582 0.025422233 -9.2741372 0 1093000 -9.2741486 -9.2741486 -0.023213733 0.26576978 -0.0061529122 -0.32925807 -9.2741486 0 1093100 -9.2741488 -9.2741488 -0.0058876516 0.0075295947 -0.028483255 0.0032907058 -9.2741488 0 1093200 -9.2741488 -9.2741488 0.01328678 -0.00020697178 0.019087078 0.020980235 -9.2741488 0 1093300 -9.2741488 -9.2741488 0.000136536 0.00021012957 0.0001623382 3.7140231e-05 -9.2741488 0 1093341 -9.2741488 -9.2741488 -7.6433844e-06 -1.1888544e-05 -1.5659178e-05 4.6175686e-06 -9.2741488 0 Loop time of 1.47757 on 1 procs for 474 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 = -9.27390444663 -9.2741487844 -9.2741487844 Force two-norm initial, final = 0.0570647 7.82381e-08 Force max component initial, final = 0.0543741 4.14967e-08 Final line search alpha, max atom move = 1 4.14967e-08 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 95.92 Neigh | 0.0086548 | 0.0086548 | 0.0086548 | 0.0 | 0.59 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 0.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.03 Other | | 0.03829 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1093341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093341 -9.2781258 -9.2781258 -8.3140188 2.5637825 -3.9910207 -23.514818 -9.2781258 0 1093400 -9.2784341 -9.2784341 0.025464396 0.081096872 0.60176082 -0.60646451 -9.2784341 0 1093500 -9.2784413 -9.2784413 -0.014246676 0.10298467 -0.20141577 0.055691076 -9.2784413 0 1093600 -9.2784413 -9.2784413 0.0020337888 -0.014853981 -0.018076882 0.039032229 -9.2784413 0 1093700 -9.2784413 -9.2784413 -5.7896117e-07 -3.5293108e-05 6.9948328e-05 -3.6392103e-05 -9.2784413 0 1093706 -9.2784413 -9.2784413 1.7408164e-06 8.5755661e-07 1.8635164e-06 2.5013763e-06 -9.2784413 0 Loop time of 1.38244 on 1 procs for 365 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27812582319 -9.27844132732 -9.27844132732 Force two-norm initial, final = 0.0649078 1.11397e-07 Force max component initial, final = 0.0623114 2.20869e-08 Final line search alpha, max atom move = 0.5 1.10435e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 90.76 Neigh | 0.0093198 | 0.0093198 | 0.0093198 | 0.0 | 0.67 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 0.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.03 Other | | 0.1074 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1093706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093706 -9.282554 -9.282554 -7.8480183 3.9534495 -4.4484224 -23.049082 -9.282554 0 1093800 -9.2828631 -9.2828631 0.85023882 0.14584478 1.1549883 1.2498834 -9.2828631 0 1093900 -9.282871 -9.282871 -0.44069248 -0.91660087 -0.5260602 0.12058363 -9.282871 0 1094000 -9.2828727 -9.2828727 -0.03158327 0.12613875 -0.041003868 -0.17988469 -9.2828727 0 1094100 -9.282873 -9.282873 -0.083772495 -0.031058885 -0.18779424 -0.032464364 -9.282873 0 1094200 -9.282873 -9.282873 -0.028229613 -0.02283537 -0.015050731 -0.046802738 -9.282873 0 1094300 -9.282873 -9.282873 -0.010084593 -0.011153381 -0.01186461 -0.0072357892 -9.282873 0 1094398 -9.282873 -9.282873 -0.00025143998 -0.00058637448 -0.00048533482 0.00031738936 -9.282873 0 Loop time of 1.62711 on 1 procs for 692 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28255396369 -9.2828730491 -9.2828730491 Force two-norm initial, final = 0.0644561 4.23627e-06 Force max component initial, final = 0.0610552 1.55252e-06 Final line search alpha, max atom move = 1 1.55252e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 94.36 Neigh | 0.010476 | 0.010476 | 0.010476 | 0.0 | 0.64 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 1.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.06115 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1094398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094398 -9.2866427 -9.2866427 -7.4027519 3.3934734 -4.6950899 -20.906639 -9.2866427 0 1094400 -9.2866562 -9.2866562 -2.834789 -3.6343009 -3.4418407 -1.4282252 -9.2866562 0 1094500 -9.2869165 -9.2869165 -0.60499857 -1.3658663 0.23737369 -0.68650314 -9.2869165 0 1094600 -9.2869184 -9.2869184 -0.004220357 0.11978983 -0.10293849 -0.02951241 -9.2869184 0 1094700 -9.2869186 -9.2869186 0.015720411 -0.014657403 0.01982798 0.041990655 -9.2869186 0 1094800 -9.2869187 -9.2869187 -0.007343017 -0.0052809562 -0.0067918831 -0.0099562117 -9.2869187 0 1094900 -9.2869187 -9.2869187 -0.00030844853 0.00050897305 0.0020198979 -0.0034542165 -9.2869187 0 1095000 -9.2869187 -9.2869187 0.00020833395 0.00030605397 0.00027234875 4.6599139e-05 -9.2869187 0 1095084 -9.2869187 -9.2869187 -1.8785443e-05 -2.1120396e-05 -2.7983168e-05 -7.2527645e-06 -9.2869187 0 Loop time of 1.63845 on 1 procs for 686 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 = -9.28664265019 -9.28691866416 -9.28691866416 Force two-norm initial, final = 0.058737 1.1037e-07 Force max component initial, final = 0.0553613 7.40845e-08 Final line search alpha, max atom move = 1 7.40845e-08 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5449 | 1.5449 | 1.5449 | 0.0 | 94.29 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 0.71 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 1.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.04 Other | | 0.06135 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 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 : 1095084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095084 -9.2896465 -9.2896465 -5.0638356 4.369355 -4.5869622 -14.9739 -9.2896465 0 1095100 -9.2897646 -9.2897646 0.23691405 0.58113727 0.44683613 -0.31723125 -9.2897646 0 1095200 -9.2897823 -9.2897823 0.10639634 0.013765907 0.43046408 -0.12504097 -9.2897823 0 1095300 -9.2897827 -9.2897827 0.024177637 0.02901343 0.042637976 0.00088150664 -9.2897827 0 1095400 -9.2897827 -9.2897827 0.0065809634 -0.014721742 0.018032761 0.016431871 -9.2897827 0 1095500 -9.2897828 -9.2897828 0.0060470351 0.0025142678 0.0058703142 0.0097565232 -9.2897828 0 1095600 -9.2897828 -9.2897828 -0.0036550878 -0.0032187107 -0.0059036298 -0.001842923 -9.2897828 0 1095700 -9.2897828 -9.2897828 0.0033936328 0.0056326037 0.00042153769 0.0041267569 -9.2897828 0 1095800 -9.2897828 -9.2897828 -0.00022116145 -0.00074819948 -0.0056041027 0.0056888178 -9.2897828 0 1095826 -9.2897828 -9.2897828 -2.032342e-05 -0.00060788265 0.00050768212 3.9230278e-05 -9.2897828 0 Loop time of 1.61873 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28964645308 -9.2897827691 -9.2897827691 Force two-norm initial, final = 0.0439419 2.20729e-06 Force max component initial, final = 0.0396383 1.60856e-06 Final line search alpha, max atom move = 1 1.60856e-06 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 94.54 Neigh | 0.0048885 | 0.0048885 | 0.0048885 | 0.0 | 0.30 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 1.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.04 Other | | 0.06294 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1095826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095826 -9.2906364 -9.2906364 -2.1679541 3.4370258 -4.1815212 -5.7593669 -9.2906364 0 1095900 -9.2906539 -9.2906539 -0.046095741 -0.20243649 -0.06339982 0.12754908 -9.2906539 0 1096000 -9.2906545 -9.2906545 0.0051408753 0.004245023 -0.0088492404 0.020026843 -9.2906545 0 1096100 -9.2906545 -9.2906545 0.0053453348 0.0041827496 0.0054954599 0.0063577947 -9.2906545 0 1096200 -9.2906545 -9.2906545 0.00027358619 0.0008705597 0.00017995419 -0.00022975531 -9.2906545 0 1096300 -9.2906545 -9.2906545 -1.3155299e-05 6.9637029e-05 -1.1001264e-05 -9.8101662e-05 -9.2906545 0 1096400 -9.2906545 -9.2906545 -6.3526957e-07 -2.6860853e-07 -4.6417068e-07 -1.1730295e-06 -9.2906545 0 1096478 -9.2906545 -9.2906545 8.9613253e-07 6.229693e-07 1.4004583e-06 6.6497002e-07 -9.2906545 0 Loop time of 2.23169 on 1 procs for 652 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29063635704 -9.2906544969 -9.2906544969 Force two-norm initial, final = 0.0211428 4.43209e-09 Force max component initial, final = 0.0152429 3.70658e-09 Final line search alpha, max atom move = 1 3.70658e-09 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1536 | 2.1536 | 2.1536 | 0.0 | 96.50 Neigh | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.12 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 0.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.03 Other | | 0.05695 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1096478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096478 -9.2891042 -9.2891042 3.0218687 4.5652562 -3.7637564 8.2641065 -9.2891042 0 1096500 -9.2891393 -9.2891393 -0.05558009 -0.10063276 -0.028857176 -0.03725033 -9.2891393 0 1096600 -9.2891431 -9.2891431 0.014129389 0.010259286 0.023030465 0.0090984151 -9.2891431 0 1096700 -9.2891431 -9.2891431 0.0078348493 0.016462192 0.023018865 -0.01597651 -9.2891431 0 1096800 -9.2891431 -9.2891431 -5.5198731e-05 0.00015070942 -0.00025889729 -5.7408328e-05 -9.2891431 0 1096838 -9.2891431 -9.2891431 -1.9549344e-07 -1.2915972e-05 -3.1586743e-05 4.3916234e-05 -9.2891431 0 Loop time of 0.776695 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 = -9.28910419364 -9.28914307407 -9.28914307407 Force two-norm initial, final = 0.0273505 1.63523e-07 Force max component initial, final = 0.0218702 1.16218e-07 Final line search alpha, max atom move = 0.5 5.81088e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73555 | 0.73555 | 0.73555 | 0.0 | 94.70 Neigh | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.24 Comm | 0.0093639 | 0.0093639 | 0.0093639 | 0.0 | 1.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.04 Other | | 0.02951 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096838 -9.2850939 -9.2850939 7.3793141 1.9927873 -1.6880595 21.833215 -9.2850939 0 1096900 -9.28534 -9.28534 0.14529479 0.09206338 0.19836473 0.14545627 -9.28534 0 1097000 -9.2853462 -9.2853462 -0.23223035 -0.084762887 -0.43832821 -0.17359994 -9.2853462 0 1097100 -9.2853463 -9.2853463 0.077524077 0.066136431 0.035137874 0.13129793 -9.2853463 0 1097200 -9.2853464 -9.2853464 -0.0047084789 -0.010004099 -0.004991918 0.00087058014 -9.2853464 0 1097300 -9.2853464 -9.2853464 0.0020742126 0.0013920581 -0.0025507058 0.0073812856 -9.2853464 0 1097400 -9.2853464 -9.2853464 -0.00088963126 -0.00048559508 -0.001196326 -0.00098697272 -9.2853464 0 1097421 -9.2853464 -9.2853464 -2.2076226e-05 -4.6839828e-05 3.542923e-05 -5.481808e-05 -9.2853464 0 Loop time of 1.47686 on 1 procs for 583 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28509392493 -9.28534638809 -9.28534638809 Force two-norm initial, final = 0.0596329 2.22846e-07 Force max component initial, final = 0.0577859 1.45077e-07 Final line search alpha, max atom move = 1 1.45077e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 94.14 Neigh | 0.0047731 | 0.0047731 | 0.0047731 | 0.0 | 0.32 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 1.08 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.06527 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1097421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097421 -9.279418 -9.279418 11.226296 1.4370484 -0.36058391 32.602422 -9.279418 0 1097500 -9.2799279 -9.2799279 0.41287223 0.30780535 -0.45612769 1.386939 -9.2799279 0 1097600 -9.2799467 -9.2799467 -0.19501223 0.0016201227 0.11065552 -0.69731234 -9.2799467 0 1097700 -9.2799469 -9.2799469 -0.0392387 -0.084266752 6.4802439e-05 -0.033514149 -9.2799469 0 1097800 -9.2799469 -9.2799469 -0.00099269035 -0.0072447397 -0.007297027 0.011563696 -9.2799469 0 1097900 -9.2799469 -9.2799469 -0.0022878308 -0.0030995953 -0.0018805828 -0.0018833142 -9.2799469 0 1098000 -9.2799469 -9.2799469 -0.00049017771 0.0001882453 0.00059254843 -0.0022513269 -9.2799469 0 1098100 -9.2799469 -9.2799469 0.0015454552 0.0030102914 0.0016106542 1.5420135e-05 -9.2799469 0 1098153 -9.2799469 -9.2799469 -9.1716823e-05 -0.00037084182 0.00028881448 -0.00019312312 -9.2799469 0 Loop time of 1.85455 on 1 procs for 732 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27941804238 -9.27994693632 -9.27994693632 Force two-norm initial, final = 0.0885162 1.6355e-06 Force max component initial, final = 0.0863136 9.82285e-07 Final line search alpha, max atom move = 1 9.82285e-07 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 94.94 Neigh | 0.0087724 | 0.0087724 | 0.0087724 | 0.0 | 0.47 Comm | 0.020362 | 0.020362 | 0.020362 | 0.0 | 1.10 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.06383 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1098153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098153 -9.2730962 -9.2730962 13.376247 0.85486434 0.57447361 38.699402 -9.2730962 0 1098200 -9.2737521 -9.2737521 -0.30018827 -1.1267411 1.0449783 -0.81880198 -9.2737521 0 1098300 -9.2738044 -9.2738044 0.10233726 0.97975028 0.03244798 -0.70518649 -9.2738044 0 1098400 -9.2738088 -9.2738088 0.28281105 0.056454454 0.31963164 0.47234706 -9.2738088 0 1098500 -9.2738098 -9.2738098 0.10538144 0.33420069 -0.13845819 0.12040182 -9.2738098 0 1098600 -9.2738111 -9.2738111 0.048228842 0.0099927224 0.20387697 -0.06918317 -9.2738111 0 1098700 -9.2738112 -9.2738112 0.016959307 0.048250454 0.018304474 -0.015677009 -9.2738112 0 1098800 -9.2738112 -9.2738112 0.012928073 0.0092248988 0.019207359 0.010351962 -9.2738112 0 1098900 -9.2738112 -9.2738112 0.0011740231 -0.0051405144 0.0071921209 0.0014704628 -9.2738112 0 1099000 -9.2738112 -9.2738112 -0.0033990664 -0.0013346773 -0.0045417465 -0.0043207756 -9.2738112 0 1099100 -9.2738112 -9.2738112 -6.1566992e-05 -0.00047984836 0.00032162226 -2.6474871e-05 -9.2738112 0 1099200 -9.2738112 -9.2738112 0.00013551214 0.00017935632 8.5862757e-05 0.00014131735 -9.2738112 0 1099208 -9.2738112 -9.2738112 -5.646622e-06 -1.9733548e-05 6.8206968e-06 -4.0270142e-06 -9.2738112 0 Loop time of 2.4966 on 1 procs for 1055 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27309624337 -9.27381120547 -9.27381120547 Force two-norm initial, final = 0.10498 1.00105e-07 Force max component initial, final = 0.102497 5.22964e-08 Final line search alpha, max atom move = 0.5 2.61482e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.357 | 2.357 | 2.357 | 0.0 | 94.41 Neigh | 0.0094326 | 0.0094326 | 0.0094326 | 0.0 | 0.38 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 1.16 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.04 Other | | 0.09983 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1099208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099208 -9.2668556 -9.2668556 13.386913 -0.96197718 0.99064161 40.132074 -9.2668556 0 1099300 -9.267596 -9.267596 -0.032031288 -0.51135853 0.34029983 0.074964829 -9.267596 0 1099400 -9.2676051 -9.2676051 0.049334108 0.27303353 0.2906915 -0.4157227 -9.2676051 0 1099500 -9.2676052 -9.2676052 -0.065320791 -0.014249055 -0.04094802 -0.1407653 -9.2676052 0 1099600 -9.2676052 -9.2676052 0.0028069401 0.0020395185 0.0035257338 0.002855568 -9.2676052 0 1099700 -9.2676052 -9.2676052 0.00011014037 0.00032203873 0.00013677548 -0.00012839311 -9.2676052 0 1099758 -9.2676052 -9.2676052 -3.3431795e-06 -9.2706065e-06 -6.9483008e-07 -6.4101893e-08 -9.2676052 0 Loop time of 1.30001 on 1 procs for 550 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26685564478 -9.26760523207 -9.26760523207 Force two-norm initial, final = 0.108873 2.69338e-08 Force max component initial, final = 0.106344 2.45813e-08 Final line search alpha, max atom move = 1 2.45813e-08 Iterations, force evaluations = 550 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 93.08 Neigh | 0.010868 | 0.010868 | 0.010868 | 0.0 | 0.84 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 1.20 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.04 Other | | 0.0628 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1099758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099758 -9.2611389 -9.2611389 12.951718 -0.92649638 1.1662679 38.615383 -9.2611389 0 1099800 -9.261775 -9.261775 0.39568787 0.58619489 0.20358883 0.39727988 -9.261775 0 1099900 -9.2618226 -9.2618226 -0.18135766 -0.21639032 -0.3218386 -0.0058440582 -9.2618226 0 1100000 -9.2618234 -9.2618234 -0.0575688 0.085683059 -0.062451385 -0.19593807 -9.2618234 0 1100100 -9.2618238 -9.2618238 0.087582061 0.092138198 0.076819087 0.093788898 -9.2618238 0 1100200 -9.261824 -9.261824 0.013977785 0.010749485 0.021951629 0.0092322422 -9.261824 0 1100300 -9.261824 -9.261824 -0.017196051 -0.023613826 -0.0048534089 -0.023120917 -9.261824 0 1100400 -9.261824 -9.261824 0.00038877484 -0.00055878855 0.00042790869 0.0012972044 -9.261824 0 1100500 -9.261824 -9.261824 0.00077446054 0.00023050809 0.0003829351 0.0017099384 -9.261824 0 1100600 -9.261824 -9.261824 0.0001919518 0.00014034029 0.00012780289 0.00030771223 -9.261824 0 1100634 -9.261824 -9.261824 5.8291505e-06 -2.8863284e-05 -4.1161523e-05 8.7512258e-05 -9.261824 0 Loop time of 1.95187 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.261138916 -9.26182398209 -9.26182398209 Force two-norm initial, final = 0.104759 2.96565e-07 Force max component initial, final = 0.102378 2.32008e-07 Final line search alpha, max atom move = 1 2.32008e-07 Iterations, force evaluations = 876 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8408 | 1.8408 | 1.8408 | 0.0 | 94.31 Neigh | 0.010718 | 0.010718 | 0.010718 | 0.0 | 0.55 Comm | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.23 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.0753 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1100634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100634 -9.2638863 -9.2638863 -3.4849775 -0.83296321 1.9789134 -11.600883 -9.2638863 0 1100700 -9.2639685 -9.2639685 -0.85669188 -0.14899985 -1.0887727 -1.332303 -9.2639685 0 1100800 -9.2639709 -9.2639709 -0.044798662 -0.16370303 0.022273143 0.0070338981 -9.2639709 0 1100900 -9.2639712 -9.2639712 0.083762314 0.15308763 0.016855477 0.081343834 -9.2639712 0 1101000 -9.2639713 -9.2639713 -0.017020146 -0.015945881 -0.014061294 -0.021053263 -9.2639713 0 1101100 -9.2639713 -9.2639713 0.0012591359 0.0023727115 0.0026018987 -0.0011972026 -9.2639713 0 1101200 -9.2639713 -9.2639713 0.00056195505 -0.00030830227 -7.1566123e-06 0.002001324 -9.2639713 0 1101209 -9.2639713 -9.2639713 1.6015436e-05 0.00011736962 0.00028005517 -0.00034937848 -9.2639713 0 Loop time of 1.32232 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.263886268 -9.26397130731 -9.26397130731 Force two-norm initial, final = 0.0320361 1.42154e-06 Force max component initial, final = 0.0307724 9.26769e-07 Final line search alpha, max atom move = 1 9.26769e-07 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 94.50 Neigh | 0.0049536 | 0.0049536 | 0.0049536 | 0.0 | 0.37 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 1.21 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.04 Other | | 0.05106 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1101209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101209 -9.2582738 -9.2582738 10.90762 -2.8750351 1.2803941 34.317502 -9.2582738 0 1101300 -9.2588132 -9.2588132 -0.090951312 0.36570675 0.39650474 -1.0350654 -9.2588132 0 1101400 -9.2588171 -9.2588171 -0.015674899 -0.010186873 0.00052089802 -0.037358722 -9.2588171 0 1101500 -9.2588171 -9.2588171 0.00018137218 8.7071595e-05 0.00055288399 -9.583904e-05 -9.2588171 0 1101600 -9.2588171 -9.2588171 0.00042516949 0.00076821766 0.00031638645 0.00019090436 -9.2588171 0 1101620 -9.2588171 -9.2588171 1.5541509e-05 7.9807291e-05 9.2442217e-06 -4.2426984e-05 -9.2588171 0 Loop time of 0.928936 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2582738115 -9.25881712715 -9.25881712715 Force two-norm initial, final = 0.0934016 3.25399e-07 Force max component initial, final = 0.091013 2.1177e-07 Final line search alpha, max atom move = 1 2.1177e-07 Iterations, force evaluations = 411 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87392 | 0.87392 | 0.87392 | 0.0 | 94.08 Neigh | 0.0072403 | 0.0072403 | 0.0072403 | 0.0 | 0.78 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 1.24 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.03577 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101620 -9.2539634 -9.2539634 10.354259 -1.90517 1.8325011 31.135447 -9.2539634 0 1101700 -9.2543956 -9.2543956 0.26769203 0.29768128 0.33738254 0.16801225 -9.2543956 0 1101800 -9.2543997 -9.2543997 0.026893886 0.04075738 0.098736942 -0.058812666 -9.2543997 0 1101900 -9.2543998 -9.2543998 0.020716205 0.012392131 0.043639724 0.0061167608 -9.2543998 0 1102000 -9.2543998 -9.2543998 -0.0045164841 -0.0069684318 -0.0034183999 -0.0031626205 -9.2543998 0 1102100 -9.2543998 -9.2543998 0.0014736405 0.0017121597 0.0021253598 0.00058340214 -9.2543998 0 1102200 -9.2543998 -9.2543998 -0.00011848186 -0.0001403891 -0.00016193851 -5.3117957e-05 -9.2543998 0 1102300 -9.2543998 -9.2543998 8.9188692e-06 1.9016957e-05 6.5759572e-06 1.1636937e-06 -9.2543998 0 1102331 -9.2543998 -9.2543998 1.3570346e-09 -3.5241385e-07 1.0716993e-06 -7.1521435e-07 -9.2543998 0 Loop time of 1.56198 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 = -9.25396338322 -9.2543998266 -9.2543998266 Force two-norm initial, final = 0.0846147 5.38092e-09 Force max component initial, final = 0.0826109 2.84461e-09 Final line search alpha, max atom move = 0.5 1.4223e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 94.13 Neigh | 0.010592 | 0.010592 | 0.010592 | 0.0 | 0.68 Comm | 0.019575 | 0.019575 | 0.019575 | 0.0 | 1.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.06077 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1102331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102331 -9.2504052 -9.2504052 8.106229 -2.1834262 1.1111895 25.390924 -9.2504052 0 1102400 -9.2507009 -9.2507009 0.050140333 -0.36015958 0.51166926 -0.0010886801 -9.2507009 0 1102500 -9.2507061 -9.2507061 0.05130776 0.075875555 0.021182616 0.056865107 -9.2507061 0 1102600 -9.2507061 -9.2507061 0.0002517815 0.00020712848 0.0012997768 -0.00075156083 -9.2507061 0 1102692 -9.2507061 -9.2507061 -5.7958867e-06 -8.0583001e-06 -2.4518735e-06 -6.8774864e-06 -9.2507061 0 Loop time of 0.814746 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 = -9.25040521461 -9.25070611167 -9.25070611167 Force two-norm initial, final = 0.0691318 3.93153e-07 Force max component initial, final = 0.0673985 9.29141e-08 Final line search alpha, max atom move = 0.5 4.6457e-08 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 94.01 Neigh | 0.0066175 | 0.0066175 | 0.0066175 | 0.0 | 0.81 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 1.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.04 Other | | 0.03149 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1102692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102692 -9.2475473 -9.2475473 5.8568618 -2.3942397 0.45840169 19.506424 -9.2475473 0 1102700 -9.2476731 -9.2476731 1.345893 2.7292432 -2.5332402 3.841676 -9.2476731 0 1102800 -9.2477323 -9.2477323 0.48291141 0.09241427 0.61008822 0.74623175 -9.2477323 0 1102900 -9.2477363 -9.2477363 0.30120409 0.30189699 0.26989654 0.33181875 -9.2477363 0 1103000 -9.2477381 -9.2477381 0.015359961 0.058426101 -0.12108409 0.10873787 -9.2477381 0 1103100 -9.2477394 -9.2477394 0.016857499 0.0093184399 0.030680815 0.010573242 -9.2477394 0 1103200 -9.2477394 -9.2477394 0.00048914575 5.2283068e-05 0.00037148141 0.0010436728 -9.2477394 0 1103300 -9.2477394 -9.2477394 0.00029405867 -0.00025984193 0.00017690304 0.00096511492 -9.2477394 0 1103337 -9.2477394 -9.2477394 0.00019101253 0.00030169675 -0.00099254468 0.0012638855 -9.2477394 0 Loop time of 1.44586 on 1 procs for 645 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 = -9.2475473367 -9.2477393869 -9.2477393869 Force two-norm initial, final = 0.0533437 4.38197e-06 Force max component initial, final = 0.0517969 3.35608e-06 Final line search alpha, max atom move = 1 3.35608e-06 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 94.59 Neigh | 0.0051823 | 0.0051823 | 0.0051823 | 0.0 | 0.36 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 1.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.05475 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1103337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103337 -9.2454034 -9.2454034 4.2427994 -1.9976538 0.21956354 14.506489 -9.2454034 0 1103400 -9.2455084 -9.2455084 0.20724387 0.46000703 0.28091618 -0.1191916 -9.2455084 0 1103500 -9.2455101 -9.2455101 0.047046205 0.13781584 0.058130063 -0.054807285 -9.2455101 0 1103600 -9.2455102 -9.2455102 0.012181612 0.012456137 0.0075812695 0.016507431 -9.2455102 0 1103700 -9.2455102 -9.2455102 0.0035558825 -0.02666078 0.034256992 0.0030714351 -9.2455102 0 1103800 -9.2455102 -9.2455102 0.0018094275 -0.0010346205 0.00080550818 0.0056573949 -9.2455102 0 1103900 -9.2455102 -9.2455102 0.0033052306 0.0039264473 0.004886853 0.0011023914 -9.2455102 0 1104000 -9.2455102 -9.2455102 -4.2153639e-05 0.0013407206 0.0004838914 -0.0019510729 -9.2455102 0 1104002 -9.2455102 -9.2455102 4.8909748e-05 -0.00077545068 -0.00030235282 0.0012245327 -9.2455102 0 Loop time of 1.90217 on 1 procs for 665 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 = -9.24540336275 -9.24551016992 -9.24551016992 Force two-norm initial, final = 0.039759 3.99024e-06 Force max component initial, final = 0.0385315 3.25252e-06 Final line search alpha, max atom move = 1 3.25252e-06 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 95.84 Neigh | 0.0027249 | 0.0027249 | 0.0027249 | 0.0 | 0.14 Comm | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.03 Other | | 0.05766 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1104002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104002 -9.243927 -9.243927 3.3286678 -1.0570967 0.43722871 10.605871 -9.243927 0 1104100 -9.2439804 -9.2439804 -0.37628379 0.095800012 -0.55660065 -0.66805073 -9.2439804 0 1104200 -9.2439815 -9.2439815 0.038634956 0.014712491 0.073498365 0.027694011 -9.2439815 0 1104300 -9.2439815 -9.2439815 0.030697335 0.089340039 0.030442621 -0.027690654 -9.2439815 0 1104400 -9.2439816 -9.2439816 0.0015252004 -0.018663053 0.012631092 0.010607563 -9.2439816 0 1104500 -9.2439816 -9.2439816 0.012385604 0.031168907 0.0047565231 0.0012313822 -9.2439816 0 1104600 -9.2439816 -9.2439816 -0.0052015697 -0.0081873334 3.384215e-05 -0.0074512178 -9.2439816 0 1104700 -9.2439816 -9.2439816 0.00016198231 0.00069952634 -0.00076377091 0.0005501915 -9.2439816 0 1104759 -9.2439816 -9.2439816 -4.2468803e-06 -9.9930689e-06 1.2980887e-05 -1.5728459e-05 -9.2439816 0 Loop time of 2.72515 on 1 procs for 757 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24392704629 -9.24398157755 -9.24398157755 Force two-norm initial, final = 0.0289099 4.3471e-07 Force max component initial, final = 0.0281766 9.02509e-08 Final line search alpha, max atom move = 0.5 4.51254e-08 Iterations, force evaluations = 757 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6089 | 2.6089 | 2.6089 | 0.0 | 95.73 Neigh | 0.0039403 | 0.0039403 | 0.0039403 | 0.0 | 0.14 Comm | 0.03609 | 0.03609 | 0.03609 | 0.0 | 1.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.07535 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1104759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104759 -9.2431147 -9.2431147 1.8355265 -0.58259041 0.22949086 5.8596791 -9.2431147 0 1104800 -9.2431308 -9.2431308 -0.033593137 -0.3838912 -0.086283989 0.36939577 -9.2431308 0 1104900 -9.2431314 -9.2431314 0.036050232 -0.10580412 0.059176345 0.15477847 -9.2431314 0 1105000 -9.2431316 -9.2431316 0.044227569 0.08504217 0.080660302 -0.033019765 -9.2431316 0 1105100 -9.2431316 -9.2431316 -0.033186529 -0.021236257 -0.064642521 -0.013680809 -9.2431316 0 1105200 -9.2431317 -9.2431317 0.000875659 -0.0089677018 0.011622569 -2.7890122e-05 -9.2431317 0 1105295 -9.2431317 -9.2431317 4.3031596e-06 0.00012091312 -0.00018399659 7.5992949e-05 -9.2431317 0 Loop time of 2.23319 on 1 procs for 536 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24311471549 -9.24313165109 -9.24313165109 Force two-norm initial, final = 0.0159714 6.21016e-07 Force max component initial, final = 0.0155699 4.88941e-07 Final line search alpha, max atom move = 1 4.88941e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1073 | 2.1073 | 2.1073 | 0.0 | 94.36 Neigh | 0.002569 | 0.002569 | 0.002569 | 0.0 | 0.12 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 1.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.09883 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1105295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105295 -9.2429487 -9.2429487 0.39177365 -0.10328407 0.028734839 1.2498702 -9.2429487 0 1105300 -9.2429493 -9.2429493 -0.11840296 0.058635267 -0.17299798 -0.24084616 -9.2429493 0 1105400 -9.2429495 -9.2429495 -5.7703419e-05 0.00094593591 0.0001757204 -0.0012947666 -9.2429495 0 1105500 -9.2429495 -9.2429495 -0.001225497 -0.0013885543 0.0013721216 -0.0036600582 -9.2429495 0 1105528 -9.2429495 -9.2429495 8.9958945e-05 0.00024285603 8.8961318e-05 -6.1940516e-05 -9.2429495 0 Loop time of 0.458865 on 1 procs for 233 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 = -9.24294872601 -9.24294951314 -9.24294951314 Force two-norm initial, final = 0.00340063 8.19462e-07 Force max component initial, final = 0.00332135 6.45368e-07 Final line search alpha, max atom move = 1 6.45368e-07 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43471 | 0.43471 | 0.43471 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055783 | 0.0055783 | 0.0055783 | 0.0 | 1.22 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.04 Other | | 0.01829 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105528 -9.2434273 -9.2434273 -1.0115648 0.36397478 -0.16515463 -3.2335144 -9.2434273 0 1105600 -9.2434324 -9.2434324 -0.013974276 -0.017304637 0.02382749 -0.048445682 -9.2434324 0 1105700 -9.2434326 -9.2434326 -0.0073642102 -0.0031549306 -3.2217166e-05 -0.018905483 -9.2434326 0 1105800 -9.2434326 -9.2434326 -0.0042911997 -0.0073597944 0.0025757142 -0.008089519 -9.2434326 0 1105900 -9.2434326 -9.2434326 0.0021918468 -0.011352556 -0.0073302451 0.025258342 -9.2434326 0 1105958 -9.2434326 -9.2434326 -0.00040554297 -0.00031091262 -0.000539124 -0.00036659228 -9.2434326 0 Loop time of 1.06121 on 1 procs for 430 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 = -9.24342727879 -9.24343260367 -9.24343260367 Force two-norm initial, final = 0.00882872 2.25105e-06 Force max component initial, final = 0.00859276 1.43261e-06 Final line search alpha, max atom move = 1 1.43261e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98812 | 0.98812 | 0.98812 | 0.0 | 93.11 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 1.00 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.04 Other | | 0.06122 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105958 -9.244557 -9.244557 -2.3846614 0.80311192 -0.354865 -7.602231 -9.244557 0 1106000 -9.2445859 -9.2445859 0.095604863 0.2082888 0.24310141 -0.16457562 -9.2445859 0 1106100 -9.244587 -9.244587 0.0076110305 -0.014593453 0.018298304 0.01912824 -9.244587 0 1106200 -9.244587 -9.244587 0.010840885 0.015003349 -0.0093556463 0.026874952 -9.244587 0 1106300 -9.244587 -9.244587 0.0024423043 0.0061254485 1.8535798e-05 0.0011829286 -9.244587 0 1106400 -9.244587 -9.244587 -8.7778737e-05 0.00024570317 4.6673675e-05 -0.00055571305 -9.244587 0 1106401 -9.244587 -9.244587 0.0011538891 0.0012853652 0.0014742247 0.00070207737 -9.244587 0 Loop time of 1.04477 on 1 procs for 443 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24455700792 -9.24458704549 -9.24458704549 Force two-norm initial, final = 0.0207387 5.52507e-06 Force max component initial, final = 0.0202012 3.91699e-06 Final line search alpha, max atom move = 1 3.91699e-06 Iterations, force evaluations = 443 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98079 | 0.98079 | 0.98079 | 0.0 | 93.88 Neigh | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.22 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 1.08 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.05001 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1106401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106401 -9.246352 -9.246352 -3.732246 1.2018407 -0.53758802 -11.860991 -9.246352 0 1106500 -9.2464225 -9.2464225 -0.35677748 0.033271207 -0.45912269 -0.64448095 -9.2464225 0 1106600 -9.2464253 -9.2464253 -0.19322433 0.0078907166 -0.35406882 -0.23349489 -9.2464253 0 1106700 -9.246426 -9.246426 0.046155189 0.16603926 -0.13825995 0.11068626 -9.246426 0 1106800 -9.2464266 -9.2464266 -0.0011588881 -0.0053020704 0.002129057 -0.00030365088 -9.2464266 0 1106900 -9.2464266 -9.2464266 -0.001557423 -0.002419502 -0.0023842134 0.00013144633 -9.2464266 0 1107000 -9.2464266 -9.2464266 -0.00013661622 -3.4892242e-05 -0.00013900041 -0.000235956 -9.2464266 0 1107100 -9.2464266 -9.2464266 -4.1482285e-06 2.9919639e-05 -8.2969896e-06 -3.4067335e-05 -9.2464266 0 1107107 -9.2464266 -9.2464266 -4.8484058e-10 2.0805931e-08 -1.6944137e-08 -5.316316e-09 -9.2464266 0 Loop time of 1.46543 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 = -9.24635201985 -9.24642664213 -9.24642664213 Force two-norm initial, final = 0.0323413 1.14085e-08 Force max component initial, final = 0.0315141 2.90112e-09 Final line search alpha, max atom move = 0.5 1.45056e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 94.47 Neigh | 0.0045924 | 0.0045924 | 0.0045924 | 0.0 | 0.31 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 1.25 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.04 Other | | 0.0573 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1107107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107107 -9.2488314 -9.2488314 -5.0613292 1.5386332 -0.71870385 -16.003917 -9.2488314 0 1107200 -9.2489688 -9.2489688 -0.151298 0.16429911 -0.79968854 0.18149543 -9.2489688 0 1107300 -9.24897 -9.24897 -0.058834619 -0.058330637 -0.066627416 -0.051545805 -9.24897 0 1107400 -9.24897 -9.24897 -0.038931905 -0.061279376 -0.014480035 -0.041036304 -9.24897 0 1107500 -9.2489701 -9.2489701 -0.0043698838 -0.0074817782 -0.0059252408 0.00029736756 -9.2489701 0 1107591 -9.2489701 -9.2489701 0.00046570629 0.0009109568 -0.00036973021 0.00085589227 -9.2489701 0 Loop time of 1.11437 on 1 procs for 484 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24883138392 -9.24897009159 -9.24897009159 Force two-norm initial, final = 0.0436158 4.68028e-06 Force max component initial, final = 0.0425136 2.41923e-06 Final line search alpha, max atom move = 1 2.41923e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 94.71 Neigh | 0.0056145 | 0.0056145 | 0.0056145 | 0.0 | 0.50 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 1.16 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.04 Other | | 0.03995 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1107591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107591 -9.2520331 -9.2520331 -5.7517696 2.5805613 -0.74805878 -19.087811 -9.2520331 0 1107600 -9.252191 -9.252191 -6.8333934 -6.4223031 2.671173 -16.74905 -9.252191 0 1107700 -9.2522432 -9.2522432 -0.61634546 0.10167989 -1.1079869 -0.84272941 -9.2522432 0 1107800 -9.2522438 -9.2522438 -0.15249758 -0.26051058 -0.14978312 -0.047199034 -9.2522438 0 1107900 -9.2522439 -9.2522439 -0.0097407245 -0.0081255421 -0.0063420287 -0.014754603 -9.2522439 0 1108000 -9.2522439 -9.2522439 0.0046971345 0.0053379659 0.0037214484 0.0050319891 -9.2522439 0 1108100 -9.2522439 -9.2522439 0.00023961263 0.00062359343 -0.00012549732 0.00022074177 -9.2522439 0 1108200 -9.2522439 -9.2522439 0.0001053795 2.4647352e-05 0.00019704436 9.4446784e-05 -9.2522439 0 1108213 -9.2522439 -9.2522439 -0.00014827009 -0.00026861684 -0.00027618414 9.9990697e-05 -9.2522439 0 Loop time of 1.51595 on 1 procs for 622 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25203309042 -9.25224388659 -9.25224388659 Force two-norm initial, final = 0.0523041 1.06051e-06 Force max component initial, final = 0.0506929 7.33289e-07 Final line search alpha, max atom move = 1 7.33289e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4248 | 1.4248 | 1.4248 | 0.0 | 93.99 Neigh | 0.0077145 | 0.0077145 | 0.0077145 | 0.0 | 0.51 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 1.08 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.04 Other | | 0.06636 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1108213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108213 -9.2559512 -9.2559512 -7.621258 1.9228612 -1.051195 -23.73544 -9.2559512 0 1108300 -9.2562665 -9.2562665 -0.15868818 -0.14493113 0.19911625 -0.53024966 -9.2562665 0 1108400 -9.2562699 -9.2562699 -0.0023991734 0.013416164 -0.012846199 -0.0077674853 -9.2562699 0 1108500 -9.25627 -9.25627 -0.0015844623 -0.0067869694 -0.0044592221 0.0064928045 -9.25627 0 1108600 -9.25627 -9.25627 -7.1573679e-05 -0.0013543141 0.0021682676 -0.0010286746 -9.25627 0 1108700 -9.25627 -9.25627 0.00039291132 -4.9434441e-05 0.00046416234 0.00076400607 -9.25627 0 1108739 -9.25627 -9.25627 -3.7951124e-05 4.0029818e-06 8.4176764e-05 -0.00020203312 -9.25627 0 Loop time of 1.4879 on 1 procs for 526 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 = -9.25595117511 -9.25626997807 -9.25626997807 Force two-norm initial, final = 0.0645995 6.18338e-07 Force max component initial, final = 0.0630171 5.364e-07 Final line search alpha, max atom move = 1 5.364e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 92.34 Neigh | 0.010995 | 0.010995 | 0.010995 | 0.0 | 0.74 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 2.61 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.03 Other | | 0.06357 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 24 Dangerous builds = 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 : 1108739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108739 -9.260586 -9.260586 -8.462649 2.5222689 -0.96314929 -26.947067 -9.260586 0 1108800 -9.2609977 -9.2609977 -0.89902097 -0.43999518 -0.8942198 -1.3628479 -9.2609977 0 1108900 -9.2610042 -9.2610042 0.13547 0.032583839 -0.10942054 0.4832467 -9.2610042 0 1109000 -9.2610051 -9.2610051 -0.13520471 -0.19049822 0.084364921 -0.29948083 -9.2610051 0 1109100 -9.2610062 -9.2610062 -0.3193622 -1.0591962 0.04351425 0.057595335 -9.2610062 0 1109200 -9.2610066 -9.2610066 -0.00080857873 -0.002758352 0.0053038181 -0.0049712022 -9.2610066 0 1109300 -9.2610066 -9.2610066 0.0015532088 0.015306955 -0.010943516 0.00029618746 -9.2610066 0 1109400 -9.2610066 -9.2610066 0.00047059059 0.00021564416 0.00066017431 0.0005359533 -9.2610066 0 1109500 -9.2610066 -9.2610066 0.00017167734 0.00013338023 0.00024025755 0.00014139425 -9.2610066 0 1109505 -9.2610066 -9.2610066 -0.0006253624 -0.00083041693 -0.0003839093 -0.00066176097 -9.2610066 0 Loop time of 2.10127 on 1 procs for 766 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26058595958 -9.26100659163 -9.26100659163 Force two-norm initial, final = 0.0733963 3.00003e-06 Force max component initial, final = 0.0715165 2.20278e-06 Final line search alpha, max atom move = 1 2.20278e-06 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9479 | 1.9479 | 1.9479 | 0.0 | 92.70 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 0.52 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 1.71 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.04 Other | | 0.1057 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 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 : 1109505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109505 -9.2658856 -9.2658856 -10.377472 0.79842796 -1.2766324 -30.654213 -9.2658856 0 1109600 -9.2664265 -9.2664265 0.28952614 0.16175105 0.5841419 0.12268547 -9.2664265 0 1109700 -9.2664271 -9.2664271 -0.10946132 -0.031343954 -0.14777506 -0.14926496 -9.2664271 0 1109800 -9.2664276 -9.2664276 0.040916938 0.054943891 -0.083468487 0.15127541 -9.2664276 0 1109900 -9.2664281 -9.2664281 -0.01621884 -0.006066961 -0.14202654 0.099436987 -9.2664281 0 1110000 -9.2664281 -9.2664281 0.0027503407 -0.0018799151 0.0025877861 0.0075431512 -9.2664281 0 1110100 -9.2664281 -9.2664281 -0.0029886904 -0.0012857225 -0.0026182279 -0.0050621207 -9.2664281 0 1110119 -9.2664281 -9.2664281 -4.3245629e-05 -4.1029623e-05 7.5918705e-05 -0.00016462597 -9.2664281 0 Loop time of 1.45183 on 1 procs for 614 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26588559783 -9.26642812504 -9.26642812504 Force two-norm initial, final = 0.0831169 7.31105e-07 Force max component initial, final = 0.0813207 4.36732e-07 Final line search alpha, max atom move = 1 4.36732e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 94.53 Neigh | 0.014597 | 0.014597 | 0.014597 | 0.0 | 1.01 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.04 Other | | 0.04795 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 1110119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110119 -9.2717317 -9.2717317 -10.106958 1.4871823 -1.218385 -30.589673 -9.2717317 0 1110200 -9.2723132 -9.2723132 -0.85139894 -0.87838383 -2.5504887 0.87467574 -9.2723132 0 1110300 -9.2723246 -9.2723246 -0.10235025 -0.18343492 0.14120242 -0.26481826 -9.2723246 0 1110400 -9.2723249 -9.2723249 -0.010396423 0.032709712 -0.062728644 -0.0011703359 -9.2723249 0 1110500 -9.2723251 -9.2723251 -0.058681537 -0.068068442 -0.068483757 -0.039492411 -9.2723251 0 1110600 -9.2723251 -9.2723251 0.028125962 0.014585592 0.034640047 0.035152246 -9.2723251 0 1110700 -9.2723251 -9.2723251 0.00043756972 0.00053793508 0.00027345111 0.00050132298 -9.2723251 0 1110800 -9.2723251 -9.2723251 0.00029576349 -8.9875761e-05 0.00057644416 0.00040072207 -9.2723251 0 1110825 -9.2723251 -9.2723251 -4.2865535e-08 6.0232431e-08 -6.6212694e-07 4.732979e-07 -9.2723251 0 Loop time of 2.03157 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 = -9.27173168542 -9.27232506934 -9.27232506934 Force two-norm initial, final = 0.0831605 5.83244e-08 Force max component initial, final = 0.0811083 1.09434e-08 Final line search alpha, max atom move = 0.5 5.47171e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8938 | 1.8938 | 1.8938 | 0.0 | 93.22 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 1.27 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 1.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.04 Other | | 0.07256 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1110825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110825 -9.2777295 -9.2777295 -10.439885 0.78920505 -1.1150514 -30.993809 -9.2777295 0 1110900 -9.278304 -9.278304 0.30258372 -0.46603421 1.2770501 0.096735286 -9.278304 0 1111000 -9.2783147 -9.2783147 -0.073564092 -0.024200128 -0.049211268 -0.14728088 -9.2783147 0 1111100 -9.2783148 -9.2783148 -0.040090946 -0.02559887 -0.03311654 -0.061557427 -9.2783148 0 1111200 -9.2783148 -9.2783148 -0.008346246 -0.0043601084 -0.0076224516 -0.013056178 -9.2783148 0 1111300 -9.2783148 -9.2783148 -0.014704268 -0.012222389 -0.016566953 -0.01532346 -9.2783148 0 1111400 -9.2783148 -9.2783148 -0.0055631709 -0.0062440565 -0.0090938102 -0.0013516461 -9.2783148 0 1111500 -9.2783148 -9.2783148 -0.00038156147 -0.00065877254 -0.001059968 0.00057405612 -9.2783148 0 1111565 -9.2783148 -9.2783148 -2.277238e-05 -3.7415394e-05 -5.5634713e-05 2.4732968e-05 -9.2783148 0 Loop time of 1.59109 on 1 procs for 740 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27772945445 -9.27831482938 -9.27831482938 Force two-norm initial, final = 0.0841047 3.13581e-07 Force max component initial, final = 0.0821386 1.4738e-07 Final line search alpha, max atom move = 0.5 7.369e-08 Iterations, force evaluations = 740 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4977 | 1.4977 | 1.4977 | 0.0 | 94.13 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 0.74 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 1.25 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Other | | 0.06098 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1111565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111565 -9.2833043 -9.2833043 -9.7928221 -0.98753905 -0.55456472 -27.836362 -9.2833043 0 1111600 -9.2837439 -9.2837439 0.18161303 0.50761929 0.11086773 -0.073647939 -9.2837439 0 1111700 -9.2837773 -9.2837773 -0.042446486 -0.050171862 -0.051988028 -0.02517957 -9.2837773 0 1111800 -9.2837775 -9.2837775 -0.0017469226 -0.010360461 -0.018932598 0.024052291 -9.2837775 0 1111900 -9.2837776 -9.2837776 0.001252675 0.0010922909 0.001212765 0.0014529692 -9.2837776 0 1112000 -9.2837776 -9.2837776 0.002980785 0.0051847565 0.0044339203 -0.00067632171 -9.2837776 0 1112100 -9.2837776 -9.2837776 -1.4768779e-05 2.4261054e-05 0.00012195269 -0.00019052008 -9.2837776 0 1112200 -9.2837776 -9.2837776 2.3738761e-06 3.1262168e-06 1.5744328e-06 2.4209787e-06 -9.2837776 0 1112271 -9.2837776 -9.2837776 4.2634483e-10 -3.8777142e-09 5.532854e-10 4.6034633e-09 -9.2837776 0 Loop time of 1.5463 on 1 procs for 706 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 = -9.2833042721 -9.28377755657 -9.28377755657 Force two-norm initial, final = 0.0755326 2.487e-10 Force max component initial, final = 0.073736 6.04538e-11 Final line search alpha, max atom move = 0.5 3.02269e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 94.51 Neigh | 0.0098734 | 0.0098734 | 0.0098734 | 0.0 | 0.64 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 1.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.04 Other | | 0.05608 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1112271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112271 -9.2875821 -9.2875821 -7.1617982 -1.3088329 0.41360402 -20.590166 -9.2875821 0 1112300 -9.2878211 -9.2878211 0.26476009 -0.004283215 -3.9450276 4.7435911 -9.2878211 0 1112400 -9.2878361 -9.2878361 0.51585152 -0.40823633 0.70641236 1.2493785 -9.2878361 0 1112500 -9.2878378 -9.2878378 0.00080274842 -0.003197425 0.10000526 -0.094399591 -9.2878378 0 1112600 -9.287838 -9.287838 -0.049881075 -0.0057370231 -0.095419307 -0.048486895 -9.287838 0 1112700 -9.287838 -9.287838 -0.048858272 -0.10356813 -0.018813039 -0.02419365 -9.287838 0 1112800 -9.2878381 -9.2878381 0.0094118519 0.0031177704 -0.01778118 0.042898966 -9.2878381 0 1112900 -9.2878381 -9.2878381 -0.0017983876 0.0098984233 -0.024979545 0.0096859588 -9.2878381 0 1113000 -9.2878381 -9.2878381 0.00079703711 0.0019522284 0.0003851395 5.3743438e-05 -9.2878381 0 1113100 -9.2878381 -9.2878381 0.0019388832 0.0013839089 0.0024025633 0.0020301774 -9.2878381 0 1113125 -9.2878381 -9.2878381 -0.00023555914 -0.00034084619 4.9203948e-05 -0.00041503518 -9.2878381 0 Loop time of 2.14387 on 1 procs for 854 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 = -9.28758206292 -9.28783807632 -9.28783807632 Force two-norm initial, final = 0.055953 1.84354e-06 Force max component initial, final = 0.0545185 1.099e-06 Final line search alpha, max atom move = 1 1.099e-06 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.981 | 1.981 | 1.981 | 0.0 | 92.40 Neigh | 0.0084376 | 0.0084376 | 0.0084376 | 0.0 | 0.39 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 1.05 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.04 Other | | 0.1309 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1113125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113125 -9.2896689 -9.2896689 -3.1275518 -1.66936 1.7547594 -9.4680549 -9.2896689 0 1113200 -9.2897205 -9.2897205 -0.023974255 -0.047864596 -0.038891776 0.014833606 -9.2897205 0 1113300 -9.2897212 -9.2897212 -0.020535254 0.0044251419 -0.082546085 0.01651518 -9.2897212 0 1113400 -9.2897213 -9.2897213 -0.022441912 -0.012978484 0.031931544 -0.086278797 -9.2897213 0 1113500 -9.2897214 -9.2897214 0.03518308 0.041060551 -0.034920858 0.099409546 -9.2897214 0 1113600 -9.2897214 -9.2897214 0.00067389243 -0.00090349878 0.00153697 0.0013882061 -9.2897214 0 1113693 -9.2897214 -9.2897214 -5.5593153e-06 -1.0948707e-05 -4.7723946e-06 -9.568442e-07 -9.2897214 0 Loop time of 1.38433 on 1 procs for 568 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28966886406 -9.28972135672 -9.28972135672 Force two-norm initial, final = 0.0264651 3.25809e-08 Force max component initial, final = 0.0250621 2.89779e-08 Final line search alpha, max atom move = 1 2.89779e-08 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 94.19 Neigh | 0.0038948 | 0.0038948 | 0.0038948 | 0.0 | 0.28 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 1.05 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.04 Other | | 0.0613 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1113693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113693 -9.2891229 -9.2891229 1.084767 -3.3257083 3.0072047 3.5728047 -9.2891229 0 1113700 -9.2891288 -9.2891288 -0.037889203 0.09615207 -0.19743002 -0.012389663 -9.2891288 0 1113800 -9.289131 -9.289131 -0.00090117118 0.0012478406 -0.0038055808 -0.00014577335 -9.289131 0 1113900 -9.289131 -9.289131 -0.00290516 -0.0068615195 0.0051093881 -0.0069633484 -9.289131 0 1114000 -9.289131 -9.289131 0.00088524295 0.00049430967 0.0010048783 0.0011565409 -9.289131 0 1114046 -9.289131 -9.289131 7.7727707e-06 2.5832843e-05 -7.7118818e-06 5.1973506e-06 -9.289131 0 Loop time of 0.732359 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 = -9.28912294338 -9.28913100614 -9.28913100614 Force two-norm initial, final = 0.0153233 1.66384e-07 Force max component initial, final = 0.00945612 6.83814e-08 Final line search alpha, max atom move = 0.5 3.41907e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69377 | 0.69377 | 0.69377 | 0.0 | 94.73 Neigh | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.14 Comm | 0.0089786 | 0.0089786 | 0.0089786 | 0.0 | 1.23 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.05 Other | | 0.02817 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114046 -9.2862734 -9.2862734 4.9687645 -3.944706 3.2845136 15.566486 -9.2862734 0 1114100 -9.286398 -9.286398 -0.25008081 -0.3540812 -0.86178785 0.46562663 -9.286398 0 1114200 -9.2864029 -9.2864029 0.12767484 -0.072326477 -0.11660427 0.57195527 -9.2864029 0 1114300 -9.2864045 -9.2864045 -0.06681491 -0.21880519 -0.15214314 0.1705036 -9.2864045 0 1114400 -9.2864047 -9.2864047 -0.18829434 -0.06225551 -0.28006288 -0.22256464 -9.2864047 0 1114500 -9.2864048 -9.2864048 -0.0043093308 0.01519529 -0.019396189 -0.0087270927 -9.2864048 0 1114600 -9.2864048 -9.2864048 -0.0006029267 -1.0989413e-05 -0.00067492525 -0.0011228654 -9.2864048 0 1114700 -9.2864048 -9.2864048 -0.00023137908 -0.00019742999 -0.00026879629 -0.00022791096 -9.2864048 0 1114742 -9.2864048 -9.2864048 -0.00032503922 -0.00029298866 -0.00037898771 -0.00030314128 -9.2864048 0 Loop time of 1.75113 on 1 procs for 696 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28627338407 -9.28640478835 -9.28640478835 Force two-norm initial, final = 0.0443574 1.57892e-06 Force max component initial, final = 0.0412014 1.0032e-06 Final line search alpha, max atom move = 1 1.0032e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 94.63 Neigh | 0.019245 | 0.019245 | 0.019245 | 0.0 | 1.10 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 1.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.04 Other | | 0.05593 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1114742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114742 -9.2820211 -9.2820211 7.8523345 -4.2129916 3.8372579 23.932737 -9.2820211 0 1114800 -9.2823086 -9.2823086 -0.07648259 -0.069861334 -0.04731099 -0.11227545 -9.2823086 0 1114900 -9.2823143 -9.2823143 -0.088450791 -0.061690688 -0.1176623 -0.085999388 -9.2823143 0 1115000 -9.2823147 -9.2823147 -0.069193652 -0.014710849 -0.04530178 -0.14756833 -9.2823147 0 1115100 -9.282315 -9.282315 0.0013730305 -0.036381244 0.027702042 0.012798293 -9.282315 0 1115200 -9.2823151 -9.2823151 -0.0024538561 -0.00043838947 -0.0045513084 -0.0023718704 -9.2823151 0 1115300 -9.2823151 -9.2823151 -0.0038110258 -0.0026949147 -0.0051246895 -0.0036134732 -9.2823151 0 1115400 -9.2823151 -9.2823151 -0.0013623162 0.0061564417 -0.002552329 -0.0076910613 -9.2823151 0 1115500 -9.2823151 -9.2823151 0.00020627792 0.0002110965 0.00017517651 0.00023256074 -9.2823151 0 1115574 -9.2823151 -9.2823151 6.5984169e-05 8.2566371e-05 5.4134932e-05 6.1251205e-05 -9.2823151 0 Loop time of 2.15525 on 1 procs for 832 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 = -9.28202113092 -9.28231512656 -9.28231512656 Force two-norm initial, final = 0.0666406 3.07858e-07 Force max component initial, final = 0.0633575 2.18677e-07 Final line search alpha, max atom move = 1 2.18677e-07 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 94.16 Neigh | 0.0068688 | 0.0068688 | 0.0068688 | 0.0 | 0.32 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 1.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.0804 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1115574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115574 -9.2772883 -9.2772883 9.7835698 -3.3977635 4.678652 28.069821 -9.2772883 0 1115600 -9.2776436 -9.2776436 -0.35903038 -0.39442388 -0.52315017 -0.1595171 -9.2776436 0 1115700 -9.2776786 -9.2776786 0.011621279 0.19466632 -0.034666233 -0.12513624 -9.2776786 0 1115800 -9.277679 -9.277679 0.011575338 0.084900011 -0.083812008 0.033638011 -9.277679 0 1115900 -9.2776793 -9.2776793 0.0035592393 0.034217585 -0.024980707 0.0014408403 -9.2776793 0 1116000 -9.2776795 -9.2776795 -0.011608552 -0.0080595019 -0.0083554719 -0.018410682 -9.2776795 0 1116100 -9.2776795 -9.2776795 -0.0029934407 -0.0032214811 -0.0034639656 -0.0022948755 -9.2776795 0 1116200 -9.2776795 -9.2776795 -2.4547024e-05 -3.6201099e-05 -3.7575009e-05 1.350357e-07 -9.2776795 0 1116275 -9.2776795 -9.2776795 -7.2137322e-06 -1.9688275e-05 -2.3298423e-05 2.1345502e-05 -9.2776795 0 Loop time of 2.01643 on 1 procs for 701 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 = -9.27728826318 -9.27767948836 -9.27767948836 Force two-norm initial, final = 0.0776432 9.88443e-08 Force max component initial, final = 0.0743311 6.17138e-08 Final line search alpha, max atom move = 1 6.17138e-08 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 94.21 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.95 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 1.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.03 Other | | 0.06123 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116275 -9.2726882 -9.2726882 9.5033266 -3.969785 4.3131871 28.166578 -9.2726882 0 1116300 -9.2730462 -9.2730462 -5.9787232 -8.4302401 -1.5698259 -7.9361037 -9.2730462 0 1116400 -9.2730751 -9.2730751 -0.19322758 -0.71003102 -0.14722153 0.27756982 -9.2730751 0 1116500 -9.2730753 -9.2730753 0.020333435 0.029831769 -0.0072966949 0.038465231 -9.2730753 0 1116600 -9.2730754 -9.2730754 -0.006202222 0.0035330378 -0.013111363 -0.0090283409 -9.2730754 0 1116700 -9.2730754 -9.2730754 0.00068205637 0.0010829896 0.0007556776 0.00020750195 -9.2730754 0 1116785 -9.2730754 -9.2730754 -0.0010716799 -0.00099331273 -0.00097327447 -0.0012484524 -9.2730754 0 Loop time of 1.09074 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2726881511 -9.27307537606 -9.27307537606 Force two-norm initial, final = 0.0779326 5.02789e-06 Force max component initial, final = 0.0746145 3.30705e-06 Final line search alpha, max atom move = 1 3.30705e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 94.38 Neigh | 0.0046656 | 0.0046656 | 0.0046656 | 0.0 | 0.43 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 1.24 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.05 Other | | 0.04251 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116785 -9.2685364 -9.2685364 8.7187619 -3.5389178 3.7491159 25.946088 -9.2685364 0 1116800 -9.2688012 -9.2688012 -4.2468429 -6.009257 -5.5429173 -1.1883544 -9.2688012 0 1116900 -9.2688605 -9.2688605 -0.2979835 -0.036926381 -0.38877466 -0.46824945 -9.2688605 0 1117000 -9.2688626 -9.2688626 0.073521169 0.019673368 0.10601258 0.094877557 -9.2688626 0 1117100 -9.2688626 -9.2688626 0.0024395107 0.0015262703 0.0037080396 0.0020842221 -9.2688626 0 1117200 -9.2688626 -9.2688626 0.0002906644 0.00029201543 0.00023803291 0.00034194485 -9.2688626 0 1117300 -9.2688626 -9.2688626 -8.3000063e-05 -0.00010130599 -6.7897125e-05 -7.979708e-05 -9.2688626 0 1117400 -9.2688626 -9.2688626 1.6571498e-07 1.8530063e-07 1.7113353e-07 1.4071079e-07 -9.2688626 0 1117495 -9.2688626 -9.2688626 1.2784858e-09 9.3351022e-10 7.9010331e-10 2.1118438e-09 -9.2688626 0 Loop time of 1.5642 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 = -9.26853636482 -9.26886259697 -9.26886259697 Force two-norm initial, final = 0.0716549 8.21597e-12 Force max component initial, final = 0.0687574 5.59622e-12 Final line search alpha, max atom move = 0.5 2.79811e-12 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 94.35 Neigh | 0.0081334 | 0.0081334 | 0.0081334 | 0.0 | 0.52 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 1.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.04 Other | | 0.06014 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117495 -9.2650263 -9.2650263 7.4529039 -3.1960961 3.2575144 22.297293 -9.2650263 0 1117500 -9.2651597 -9.2651597 -25.829913 -31.598271 -26.663634 -19.227835 -9.2651597 0 1117600 -9.2652668 -9.2652668 0.10111627 0.33896808 0.04956663 -0.085185904 -9.2652668 0 1117700 -9.2652673 -9.2652673 -0.037184796 0.035950809 -0.021805312 -0.12569989 -9.2652673 0 1117800 -9.2652674 -9.2652674 0.094124398 0.086351727 0.18955795 0.0064635141 -9.2652674 0 1117900 -9.2652675 -9.2652675 0.0053462771 -0.0053856408 0.013475998 0.0079484745 -9.2652675 0 1118000 -9.2652675 -9.2652675 0.0045342619 0.00025235147 0.0087708708 0.0045795634 -9.2652675 0 1118100 -9.2652675 -9.2652675 0.0023437942 0.0010268961 0.0036495224 0.002354964 -9.2652675 0 1118200 -9.2652675 -9.2652675 -0.00079094997 0.0015642791 0.0018799462 -0.0058170752 -9.2652675 0 1118255 -9.2652675 -9.2652675 0.00016464123 0.00029537843 0.00020841872 -9.8734736e-06 -9.2652675 0 Loop time of 1.80068 on 1 procs for 760 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 = -9.26502634665 -9.26526745851 -9.26526745851 Force two-norm initial, final = 0.0616407 1.46168e-06 Force max component initial, final = 0.0591085 7.83315e-07 Final line search alpha, max atom move = 1 7.83315e-07 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 94.89 Neigh | 0.006501 | 0.006501 | 0.006501 | 0.0 | 0.36 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 1.14 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.04 Other | | 0.06416 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118255 -9.2622386 -9.2622386 6.2654857 -2.3402972 3.1008922 18.035862 -9.2622386 0 1118300 -9.2623893 -9.2623893 0.052767604 -0.0012944831 0.0884559 0.071141396 -9.2623893 0 1118400 -9.2623972 -9.2623972 0.15838064 0.20829361 0.028251488 0.23859681 -9.2623972 0 1118500 -9.2623973 -9.2623973 -0.069579194 0.0042080635 -0.075821819 -0.13712383 -9.2623973 0 1118600 -9.2623973 -9.2623973 -0.00089904159 2.0570345e-05 -0.0016161765 -0.0011015186 -9.2623973 0 1118700 -9.2623973 -9.2623973 -3.0849341e-05 -4.5794911e-05 -5.8524926e-05 1.1771814e-05 -9.2623973 0 1118715 -9.2623973 -9.2623973 0.00010227465 8.2019752e-05 0.00017873131 4.6072888e-05 -9.2623973 0 Loop time of 1.09325 on 1 procs for 460 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 = -9.26223856716 -9.26239729114 -9.26239729114 Force two-norm initial, final = 0.0499594 5.4284e-07 Force max component initial, final = 0.0478263 4.74052e-07 Final line search alpha, max atom move = 1 4.74052e-07 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 93.04 Neigh | 0.007232 | 0.007232 | 0.007232 | 0.0 | 0.66 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 1.18 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.04 Other | | 0.05544 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118715 -9.2602106 -9.2602106 4.9802517 -1.242667 2.1193387 14.064084 -9.2602106 0 1118800 -9.2603015 -9.2603015 -0.094344663 -0.093136895 -0.073767198 -0.1161299 -9.2603015 0 1118900 -9.2603026 -9.2603026 -0.1019255 -0.1938734 -0.051777183 -0.060125928 -9.2603026 0 1119000 -9.2603026 -9.2603026 0.021373514 0.031137259 0.040469394 -0.0074861117 -9.2603026 0 1119100 -9.2603027 -9.2603027 0.02694995 0.041682208 0.028317262 0.010850379 -9.2603027 0 1119149 -9.2603027 -9.2603027 -0.0012986057 0.0028353416 -0.0059586512 -0.00077250761 -9.2603027 0 Loop time of 1.17739 on 1 procs for 434 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26021059016 -9.26030266419 -9.26030266419 Force two-norm initial, final = 0.038601 2.21882e-05 Force max component initial, final = 0.0373039 1.58078e-05 Final line search alpha, max atom move = 0.5 7.90389e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 94.93 Neigh | 0.007067 | 0.007067 | 0.007067 | 0.0 | 0.60 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 1.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.03951 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119149 -9.2589225 -9.2589225 1.8240234 -1.5662667 -0.28138957 7.3197263 -9.2589225 0 1119200 -9.2589521 -9.2589521 -0.012445463 -0.035659507 0.020096989 -0.021773871 -9.2589521 0 1119300 -9.2589527 -9.2589527 -0.022322674 0.012207646 -0.047630129 -0.031545539 -9.2589527 0 1119400 -9.2589528 -9.2589528 -0.0070261259 0.0051481425 -0.016402872 -0.0098236482 -9.2589528 0 1119500 -9.2589528 -9.2589528 0.0025858099 0.0039805313 0.0031443386 0.0006325597 -9.2589528 0 1119600 -9.2589528 -9.2589528 0.0013593776 0.0070950655 -0.0031738689 0.00015693632 -9.2589528 0 1119700 -9.2589528 -9.2589528 0.0044522867 0.0061494969 0.0065552816 0.00065208156 -9.2589528 0 1119800 -9.2589528 -9.2589528 0.0018414249 0.0041520228 0.0014760592 -0.00010380727 -9.2589528 0 1119900 -9.2589528 -9.2589528 -0.00043061191 -0.0011029744 -0.00022060944 3.1748074e-05 -9.2589528 0 1119926 -9.2589528 -9.2589528 -0.0004751615 -0.0004423453 -0.00064224473 -0.00034089446 -9.2589528 0 Loop time of 1.79844 on 1 procs for 777 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25892247221 -9.25895276683 -9.25895276683 Force two-norm initial, final = 0.020362 2.29063e-06 Force max component initial, final = 0.0194193 1.70404e-06 Final line search alpha, max atom move = 1 1.70404e-06 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 95.15 Neigh | 0.0024078 | 0.0024078 | 0.0024078 | 0.0 | 0.13 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 1.12 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.06385 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119926 -9.2583712 -9.2583712 1.4958267 -0.37966624 0.49557137 4.371575 -9.2583712 0 1120000 -9.2583793 -9.2583793 -0.15964384 -0.093851564 -0.24191232 -0.14316765 -9.2583793 0 1120100 -9.2583795 -9.2583795 0.0044511861 0.0067796843 0.026378729 -0.019804855 -9.2583795 0 1120200 -9.2583795 -9.2583795 -0.0024590526 -0.0029261042 -0.0010951713 -0.0033558823 -9.2583795 0 1120271 -9.2583795 -9.2583795 1.8954788e-05 2.4103848e-05 4.4354574e-06 2.8325058e-05 -9.2583795 0 Loop time of 0.709277 on 1 procs for 345 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 = -9.25837115955 -9.25837947434 -9.25837947434 Force two-norm initial, final = 0.0118972 1.12048e-07 Force max component initial, final = 0.011599 7.51548e-08 Final line search alpha, max atom move = 1 7.51548e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67072 | 0.67072 | 0.67072 | 0.0 | 94.56 Neigh | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.24 Comm | 0.0089204 | 0.0089204 | 0.0089204 | 0.0 | 1.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.04 Other | | 0.02762 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120271 -9.2585463 -9.2585463 -0.3417139 0.16941341 -0.14117681 -1.0533783 -9.2585463 0 1120300 -9.2585468 -9.2585468 -0.026765594 -0.033260617 -0.022657991 -0.024378174 -9.2585468 0 1120400 -9.2585469 -9.2585469 0.00065406732 0.00061631559 0.0010839668 0.00026191955 -9.2585469 0 1120495 -9.2585469 -9.2585469 0.00019552466 0.00017457805 0.001853704 -0.001441708 -9.2585469 0 Loop time of 0.44012 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25854629444 -9.25854686731 -9.25854686731 Force two-norm initial, final = 0.00291402 6.31435e-06 Force max component initial, final = 0.00279511 4.91869e-06 Final line search alpha, max atom move = 1 4.91869e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41712 | 0.41712 | 0.41712 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054755 | 0.0054755 | 0.0054755 | 0.0 | 1.24 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.05 Other | | 0.01729 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120495 -9.2594354 -9.2594354 -1.8208696 0.78113778 -0.69057042 -5.5531762 -9.2594354 0 1120500 -9.2594459 -9.2594459 1.0244642 -0.535682 4.3367203 -0.72764582 -9.2594459 0 1120600 -9.2594517 -9.2594517 0.021164026 -0.021479636 0.080825616 0.0041460987 -9.2594517 0 1120700 -9.2594517 -9.2594517 -0.00042167739 -2.9005299e-05 -0.00085736148 -0.00037866538 -9.2594517 0 1120800 -9.2594517 -9.2594517 7.5909271e-05 0.00034463326 -7.1799141e-05 -4.5106304e-05 -9.2594517 0 1120849 -9.2594517 -9.2594517 1.3709951e-05 5.8691943e-05 -8.0752804e-05 6.3190714e-05 -9.2594517 0 Loop time of 0.733391 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 = -9.25943538396 -9.25945172122 -9.25945172122 Force two-norm initial, final = 0.0153053 3.76851e-07 Force max component initial, final = 0.014735 2.14256e-07 Final line search alpha, max atom move = 0.5 1.07128e-07 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69423 | 0.69423 | 0.69423 | 0.0 | 94.66 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.15 Comm | 0.0091712 | 0.0091712 | 0.0091712 | 0.0 | 1.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.02848 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120849 -9.2610416 -9.2610416 -3.2511442 1.3638705 -1.2341365 -9.8831665 -9.2610416 0 1120900 -9.2610919 -9.2610919 -0.11847834 -0.1493984 0.27692566 -0.48296226 -9.2610919 0 1121000 -9.2610945 -9.2610945 -0.062285691 0.013178001 -0.11205978 -0.087975291 -9.2610945 0 1121100 -9.2610946 -9.2610946 -0.01411002 -0.036363603 0.0057108823 -0.011677338 -9.2610946 0 1121200 -9.2610946 -9.2610946 -0.0081714505 -0.0095777299 -0.010934324 -0.004002297 -9.2610946 0 1121300 -9.2610946 -9.2610946 0.0023911097 0.0011494151 0.0023033642 0.0037205497 -9.2610946 0 1121400 -9.2610946 -9.2610946 -0.00030310817 -0.0001394988 -0.00032276058 -0.00044706512 -9.2610946 0 1121500 -9.2610946 -9.2610946 5.5903214e-05 3.5736217e-05 4.8189604e-05 8.3783821e-05 -9.2610946 0 1121555 -9.2610946 -9.2610946 1.5668925e-09 4.4005402e-08 -5.5965587e-08 1.6660863e-08 -9.2610946 0 Loop time of 1.58346 on 1 procs for 706 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26104162492 -9.26109457609 -9.26109457609 Force two-norm initial, final = 0.0272328 2.68903e-09 Force max component initial, final = 0.0262221 5.10292e-10 Final line search alpha, max atom move = 0.5 2.55146e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 94.86 Neigh | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 0.24 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 1.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.05841 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121555 -9.2633639 -9.2633639 -4.3069464 1.9143674 -0.96157913 -13.873627 -9.2633639 0 1121600 -9.2634675 -9.2634675 0.23719584 0.31269136 -0.15363363 0.55252979 -9.2634675 0 1121700 -9.2634704 -9.2634704 -0.019088612 -0.017237052 -0.015466743 -0.024562042 -9.2634704 0 1121800 -9.2634705 -9.2634705 -0.0093988225 -0.00029577349 -0.024571037 -0.0033296569 -9.2634705 0 1121900 -9.2634705 -9.2634705 0.0019828762 -0.0035212615 -0.010467921 0.019937811 -9.2634705 0 1122000 -9.2634705 -9.2634705 0.028094678 0.046741838 0.0025253742 0.035016821 -9.2634705 0 1122100 -9.2634706 -9.2634706 0.013104786 0.029304824 0.0017732655 0.0082362669 -9.2634706 0 1122200 -9.2634706 -9.2634706 0.0049456368 0.009924628 -0.003291142 0.0082034244 -9.2634706 0 1122300 -9.2634706 -9.2634706 -0.0051037076 -0.003530724 -0.0067290429 -0.0050513558 -9.2634706 0 1122350 -9.2634706 -9.2634706 -0.00032929174 0.00011974294 -0.00073766042 -0.00036995773 -9.2634706 0 Loop time of 1.71381 on 1 procs for 795 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 = -9.26336388122 -9.26347055365 -9.26347055365 Force two-norm initial, final = 0.0380374 2.22472e-06 Force max component initial, final = 0.0368037 1.95647e-06 Final line search alpha, max atom move = 1 1.95647e-06 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6235 | 1.6235 | 1.6235 | 0.0 | 94.73 Neigh | 0.0030668 | 0.0030668 | 0.0030668 | 0.0 | 0.18 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 1.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.05 Other | | 0.06452 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122350 -9.2664096 -9.2664096 -5.5937075 2.7340649 -2.4924736 -17.022714 -9.2664096 0 1122400 -9.2665774 -9.2665774 0.46925254 -0.49237042 -0.036792945 1.936921 -9.2665774 0 1122500 -9.2665816 -9.2665816 -0.14182138 -0.21198285 -0.11112979 -0.10235149 -9.2665816 0 1122600 -9.2665818 -9.2665818 -0.035618026 -0.015606501 -0.061807182 -0.029440396 -9.2665818 0 1122700 -9.2665819 -9.2665819 -0.029950852 -0.033977771 -0.022394495 -0.033480289 -9.2665819 0 1122800 -9.266582 -9.266582 -0.010857127 -0.0091148839 -0.018157863 -0.005298633 -9.266582 0 1122900 -9.266582 -9.266582 0.0062722757 0.0023593447 0.011088021 0.0053694618 -9.266582 0 1123000 -9.266582 -9.266582 -0.00064331313 -0.00016037414 -0.0010132313 -0.00075633391 -9.266582 0 1123100 -9.266582 -9.266582 -0.0004322347 -0.0010841467 -8.0132455e-05 -0.00013242489 -9.266582 0 1123168 -9.266582 -9.266582 0.0009329797 0.0010979652 0.00047515474 0.0012258192 -9.266582 0 Loop time of 2.27421 on 1 procs for 818 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26640958493 -9.26658198295 -9.26658198295 Force two-norm initial, final = 0.0472559 4.57165e-06 Force max component initial, final = 0.0451478 3.25115e-06 Final line search alpha, max atom move = 1 3.25115e-06 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1592 | 2.1592 | 2.1592 | 0.0 | 94.94 Neigh | 0.0078793 | 0.0078793 | 0.0078793 | 0.0 | 0.35 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.96 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.04 Other | | 0.08447 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1123168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123168 -9.2701565 -9.2701565 -6.421066 3.3783735 -1.8279283 -20.813643 -9.2701565 0 1123200 -9.2703923 -9.2703923 -1.4700494 -0.80732739 -2.8700616 -0.73275937 -9.2703923 0 1123300 -9.2704069 -9.2704069 -0.16112279 -0.076658759 -0.12979464 -0.27691498 -9.2704069 0 1123400 -9.270407 -9.270407 0.050712119 0.021483377 0.02891701 0.10173597 -9.270407 0 1123500 -9.270407 -9.270407 0.0018091393 -0.019530105 0.048669517 -0.023711994 -9.270407 0 1123600 -9.270407 -9.270407 -0.003503973 -0.0058066106 -0.0067442521 0.0020389436 -9.270407 0 1123607 -9.270407 -9.270407 0.00010914752 7.4017937e-05 3.4876686e-05 0.00021854795 -9.270407 0 Loop time of 1.59318 on 1 procs for 439 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27015645149 -9.27040701517 -9.27040701517 Force two-norm initial, final = 0.0573368 1.61495e-06 Force max component initial, final = 0.0551872 5.795e-07 Final line search alpha, max atom move = 1 5.795e-07 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4666 | 1.4666 | 1.4666 | 0.0 | 92.05 Neigh | 0.024445 | 0.024445 | 0.024445 | 0.0 | 1.53 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 0.80 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.03 Other | | 0.08892 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1123607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123607 -9.274442 -9.274442 -8.1821027 2.2106147 -2.5791179 -24.177805 -9.274442 0 1123700 -9.2747747 -9.2747747 0.34379337 1.1763848 -0.13480239 -0.010202283 -9.2747747 0 1123800 -9.2747808 -9.2747808 -0.011720137 -0.080358852 -0.06349811 0.10869655 -9.2747808 0 1123900 -9.274781 -9.274781 -0.010596822 0.031464798 -0.028288094 -0.034967172 -9.274781 0 1124000 -9.274781 -9.274781 -0.026830898 -0.00052572815 -0.047006402 -0.032960562 -9.274781 0 1124100 -9.2747811 -9.2747811 -0.0099037091 -0.017812634 -0.011243547 -0.00065494633 -9.2747811 0 1124200 -9.2747811 -9.2747811 0.00040557848 0.0015519538 -0.0010218331 0.00068661478 -9.2747811 0 1124300 -9.2747811 -9.2747811 0.0013306776 0.00076442272 0.0020375469 0.0011900631 -9.2747811 0 1124400 -9.2747811 -9.2747811 0.00077423594 0.00072257758 0.0010247516 0.00057537861 -9.2747811 0 1124500 -9.2747811 -9.2747811 1.7334738e-05 -0.00066346697 0.00066202755 5.3443639e-05 -9.2747811 0 1124600 -9.2747811 -9.2747811 -0.00073385298 -0.00096730458 -0.00057953567 -0.00065471869 -9.2747811 0 1124601 -9.2747811 -9.2747811 9.9473062e-05 0.00035527652 -0.0003200292 0.00026317187 -9.2747811 0 Loop time of 2.17131 on 1 procs for 994 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27444198465 -9.27478105483 -9.27478105483 Force two-norm initial, final = 0.0660894 2.0936e-06 Force max component initial, final = 0.0640872 9.4126e-07 Final line search alpha, max atom move = 1 9.4126e-07 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0569 | 2.0569 | 2.0569 | 0.0 | 94.73 Neigh | 0.0078132 | 0.0078132 | 0.0078132 | 0.0 | 0.36 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 1.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.04 Other | | 0.07947 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1124601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124601 -9.2790907 -9.2790907 -7.9668791 3.479458 -2.97904 -24.401055 -9.2790907 0 1124700 -9.2794354 -9.2794354 -0.17785231 0.33717584 -0.33854367 -0.53218908 -9.2794354 0 1124800 -9.2794448 -9.2794448 -0.20258955 0.13613001 -0.26085144 -0.48304721 -9.2794448 0 1124900 -9.2794458 -9.2794458 0.028320227 -0.19913375 0.22488393 0.059210493 -9.2794458 0 1125000 -9.2794462 -9.2794462 -0.1489924 -0.10617543 -0.21117689 -0.12962489 -9.2794462 0 1125100 -9.2794462 -9.2794462 0.0096589312 -0.0085499179 0.0011403038 0.036386408 -9.2794462 0 1125200 -9.2794462 -9.2794462 0.0045271515 0.008443815 0.011620161 -0.0064825219 -9.2794462 0 1125300 -9.2794462 -9.2794462 -0.0036894252 -0.0049147667 -0.0017319309 -0.0044215778 -9.2794462 0 1125332 -9.2794462 -9.2794462 0.00030545554 0.00047610259 0.00055664221 -0.00011637817 -9.2794462 0 Loop time of 1.57548 on 1 procs for 731 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.279090689 -9.27944622416 -9.27944622416 Force two-norm initial, final = 0.067261 1.97005e-06 Force max component initial, final = 0.064653 1.47445e-06 Final line search alpha, max atom move = 1 1.47445e-06 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 94.64 Neigh | 0.0064132 | 0.0064132 | 0.0064132 | 0.0 | 0.41 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 1.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.05837 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1125332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125332 -9.2835924 -9.2835924 -7.8603531 2.8042492 -3.1969199 -23.188388 -9.2835924 0 1125400 -9.2839103 -9.2839103 0.092045375 0.10292707 0.073015073 0.10019398 -9.2839103 0 1125500 -9.2839157 -9.2839157 0.052028178 0.065832031 -0.068627321 0.15887982 -9.2839157 0 1125600 -9.2839161 -9.2839161 -0.042360069 -0.18139018 -0.075308244 0.12961822 -9.2839161 0 1125700 -9.2839166 -9.2839166 0.040486514 -0.073836565 0.094281049 0.10101506 -9.2839166 0 1125800 -9.2839167 -9.2839167 -0.00036285099 -0.014836985 0.0050139903 0.0087344417 -9.2839167 0 1125900 -9.2839167 -9.2839167 0.011084387 -0.00019604703 0.01513906 0.018310149 -9.2839167 0 1126000 -9.2839167 -9.2839167 0.0032620687 0.005992377 0.0019152361 0.0018785929 -9.2839167 0 1126100 -9.2839167 -9.2839167 0.00068904252 7.6400672e-05 0.0010879504 0.00090277647 -9.2839167 0 1126200 -9.2839167 -9.2839167 -5.1522972e-05 0.00010182355 8.4528807e-05 -0.00034092127 -9.2839167 0 1126269 -9.2839167 -9.2839167 0.00024637102 0.0002796985 0.00017574057 0.00028367397 -9.2839167 0 Loop time of 2.08013 on 1 procs for 937 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28359239819 -9.28391666098 -9.28391666098 Force two-norm initial, final = 0.0638796 1.19611e-06 Force max component initial, final = 0.0614176 7.5139e-07 Final line search alpha, max atom move = 1 7.5139e-07 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.954 | 1.954 | 1.954 | 0.0 | 93.94 Neigh | 0.0096421 | 0.0096421 | 0.0096421 | 0.0 | 0.46 Comm | 0.024417 | 0.024417 | 0.024417 | 0.0 | 1.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.09107 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1126269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126269 -9.2872745 -9.2872745 -5.9781581 3.6338036 -3.1055372 -18.462741 -9.2872745 0 1126300 -9.2874642 -9.2874642 -0.56362125 -1.1203512 -1.1530114 0.58249884 -9.2874642 0 1126400 -9.2874803 -9.2874803 -0.040280806 -0.1829531 0.34844237 -0.28633168 -9.2874803 0 1126500 -9.2874807 -9.2874807 -0.058033678 -0.049868649 -0.062636119 -0.061596265 -9.2874807 0 1126600 -9.2874807 -9.2874807 -0.0029492233 0.0017044076 -0.020993172 0.010441094 -9.2874807 0 1126700 -9.2874807 -9.2874807 0.027341965 0.0220138 0.018335387 0.041676708 -9.2874807 0 1126800 -9.2874807 -9.2874807 -0.0033591685 0.00060279387 0.00039414955 -0.011074449 -9.2874807 0 1126900 -9.2874807 -9.2874807 0.00082296622 -0.0076187623 -0.006251656 0.016339317 -9.2874807 0 1127000 -9.2874807 -9.2874807 -0.00016711021 -0.00019136536 -0.00014123944 -0.00016872582 -9.2874807 0 1127100 -9.2874807 -9.2874807 0.00055393674 -0.00017968386 0.0014149136 0.00042658048 -9.2874807 0 1127140 -9.2874807 -9.2874807 -3.112773e-05 0.00010036457 -0.00020102584 7.2780825e-06 -9.2874807 0 Loop time of 1.9914 on 1 procs for 871 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28727448511 -9.28748073956 -9.28748073956 Force two-norm initial, final = 0.0516482 6.52156e-07 Force max component initial, final = 0.0488842 5.32172e-07 Final line search alpha, max atom move = 1 5.32172e-07 Iterations, force evaluations = 871 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8512 | 1.8512 | 1.8512 | 0.0 | 92.96 Neigh | 0.0097282 | 0.0097282 | 0.0097282 | 0.0 | 0.49 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 1.15 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.1066 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 22 Dangerous builds = 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 : 1127140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127140 -9.2892545 -9.2892545 -3.9045978 2.5890291 -3.5889015 -10.713921 -9.2892545 0 1127200 -9.289317 -9.289317 0.24816338 0.10726159 0.26625941 0.37096913 -9.289317 0 1127300 -9.2893182 -9.2893182 0.039053233 0.021511126 0.035891543 0.05975703 -9.2893182 0 1127400 -9.2893183 -9.2893183 -0.016873113 -0.042525293 -0.035334815 0.027240768 -9.2893183 0 1127500 -9.2893183 -9.2893183 -0.011903418 0.0053041566 -0.01700196 -0.02401245 -9.2893183 0 1127600 -9.2893183 -9.2893183 -0.00086882306 -0.00032182096 -0.0016401612 -0.00064448699 -9.2893183 0 1127679 -9.2893183 -9.2893183 2.4396687e-06 5.1404396e-06 -9.3167165e-06 1.1495283e-05 -9.2893183 0 Loop time of 1.18501 on 1 procs for 539 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28925446255 -9.28931828486 -9.28931828486 Force two-norm initial, final = 0.0312622 7.56766e-08 Force max component initial, final = 0.0283604 3.04297e-08 Final line search alpha, max atom move = 1 3.04297e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 93.31 Neigh | 0.020669 | 0.020669 | 0.020669 | 0.0 | 1.74 Comm | 0.013919 | 0.013919 | 0.013919 | 0.0 | 1.17 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.04 Other | | 0.0441 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127679 -9.288861 -9.288861 1.2769992 3.1580037 -2.5044172 3.1774111 -9.288861 0 1127700 -9.2888655 -9.2888655 -0.046141363 -0.22395532 0.4544625 -0.36893127 -9.2888655 0 1127800 -9.2888659 -9.2888659 -0.15777479 -0.16613873 -0.048246706 -0.25893893 -9.2888659 0 1127900 -9.2888659 -9.2888659 -0.0122089 -0.016902534 -0.018189573 -0.0015345948 -9.2888659 0 1128000 -9.2888659 -9.2888659 -0.00040728957 0.0021664116 -0.0044643345 0.0010760542 -9.2888659 0 1128100 -9.2888659 -9.2888659 -0.001718249 -0.0030432042 -0.00286823 0.00075668737 -9.2888659 0 1128200 -9.2888659 -9.2888659 0.0012022355 0.0020378346 0.0017262898 -0.00015741775 -9.2888659 0 1128300 -9.2888659 -9.2888659 -0.0013235724 -0.0021862039 -0.0024596383 0.00067512493 -9.2888659 0 1128339 -9.2888659 -9.2888659 0.0010352558 0.0017215888 0.0014868702 -0.00010269154 -9.2888659 0 Loop time of 1.44271 on 1 procs for 660 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 = -9.28886101956 -9.28886592804 -9.28886592804 Force two-norm initial, final = 0.0136711 6.97772e-06 Force max component initial, final = 0.00840954 4.55639e-06 Final line search alpha, max atom move = 1 4.55639e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 95.00 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 1.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.04 Other | | 0.05372 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128339 -9.2858784 -9.2858784 5.0626731 1.8164681 -2.0212169 15.392768 -9.2858784 0 1128400 -9.2860129 -9.2860129 -0.97977084 0.22698763 -1.1436482 -2.0226519 -9.2860129 0 1128500 -9.2860152 -9.2860152 0.027532738 -0.12190329 -0.044142977 0.24864448 -9.2860152 0 1128600 -9.2860153 -9.2860153 -0.04132263 -0.034945853 -0.032506073 -0.056515964 -9.2860153 0 1128700 -9.2860154 -9.2860154 -0.00056606151 -0.0066672336 0.01098654 -0.0060174911 -9.2860154 0 1128800 -9.2860154 -9.2860154 -0.0050394171 -0.006691928 -0.0049790393 -0.0034472841 -9.2860154 0 1128900 -9.2860154 -9.2860154 0.0020156673 0.0014620944 0.0019698931 0.0026150145 -9.2860154 0 1128948 -9.2860154 -9.2860154 0.00019575212 0.0003375308 0.00023167636 1.8049203e-05 -9.2860154 0 Loop time of 1.30063 on 1 procs for 609 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28587843248 -9.28601538573 -9.28601538573 Force two-norm initial, final = 0.0424562 1.08881e-06 Force max component initial, final = 0.0407414 8.93584e-07 Final line search alpha, max atom move = 1 8.93584e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 94.48 Neigh | 0.0043576 | 0.0043576 | 0.0043576 | 0.0 | 0.34 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 1.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.05081 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1128948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128948 -9.28091 -9.28091 9.0212699 0.71836963 -0.81991714 27.165357 -9.28091 0 1129000 -9.2812822 -9.2812822 -0.057243908 -0.66264949 0.58400551 -0.093087749 -9.2812822 0 1129100 -9.2812954 -9.2812954 0.097488236 0.14516092 0.060786639 0.086517152 -9.2812954 0 1129200 -9.2812955 -9.2812955 -0.026288962 -0.037179912 -0.012178135 -0.029508839 -9.2812955 0 1129300 -9.2812956 -9.2812956 0.017101173 0.025466332 0.0056654524 0.020171736 -9.2812956 0 1129400 -9.2812956 -9.2812956 0.0031853272 0.003736976 -0.0005891997 0.0064082054 -9.2812956 0 1129500 -9.2812956 -9.2812956 3.0850001e-05 5.417555e-05 2.6865593e-05 1.1508861e-05 -9.2812956 0 1129504 -9.2812956 -9.2812956 0.00010861922 0.00012541339 1.1787709e-05 0.00018865655 -9.2812956 0 Loop time of 1.20285 on 1 procs for 556 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 = -9.28091001358 -9.28129556494 -9.28129556494 Force two-norm initial, final = 0.0738228 6.06638e-07 Force max component initial, final = 0.0719159 4.99395e-07 Final line search alpha, max atom move = 1 4.99395e-07 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 94.25 Neigh | 0.0073116 | 0.0073116 | 0.0073116 | 0.0 | 0.61 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 1.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.04 Other | | 0.04638 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1129504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129504 -9.2749632 -9.2749632 12.347239 0.42160388 1.0037936 35.616318 -9.2749632 0 1129600 -9.2755864 -9.2755864 0.27053172 0.45833696 -0.10288405 0.45614227 -9.2755864 0 1129700 -9.2755879 -9.2755879 0.029788653 0.13516157 -0.030290152 -0.015505459 -9.2755879 0 1129800 -9.275588 -9.275588 0.0081780538 -0.0080481907 0.0074101187 0.025172233 -9.275588 0 1129900 -9.275588 -9.275588 -0.0057216209 -0.0060389742 -0.0058570262 -0.0052688622 -9.275588 0 1130000 -9.275588 -9.275588 -0.00018909536 -0.0017469154 0.0010291409 0.00015048848 -9.275588 0 1130100 -9.275588 -9.275588 0.0012490804 0.00027218417 0.0021543837 0.0013206733 -9.275588 0 1130200 -9.275588 -9.275588 0.0005756384 0.001502441 2.4775551e-06 0.00022199661 -9.275588 0 1130299 -9.275588 -9.275588 -3.3863777e-06 2.5203555e-06 8.182107e-07 -1.3497699e-05 -9.275588 0 Loop time of 1.633 on 1 procs for 795 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 = -9.2749631884 -9.27558797555 -9.27558797555 Force two-norm initial, final = 0.0966297 5.66452e-08 Force max component initial, final = 0.0943194 3.57428e-08 Final line search alpha, max atom move = 1 3.57428e-08 Iterations, force evaluations = 795 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 94.28 Neigh | 0.007844 | 0.007844 | 0.007844 | 0.0 | 0.48 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 1.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.06361 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1130299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130299 -9.268926 -9.268926 12.768873 -1.272622 1.4015135 38.177727 -9.268926 0 1130300 -9.2689601 -9.2689601 -7.6151747 -9.8089342 -8.7306811 -4.3059086 -9.2689601 0 1130400 -9.2696101 -9.2696101 -0.07826823 -0.020414893 -0.20411584 -0.010273962 -9.2696101 0 1130500 -9.2696125 -9.2696125 -0.0096367407 -0.038184666 -0.00047726554 0.0097517091 -9.2696125 0 1130600 -9.2696126 -9.2696126 0.036464573 0.078553598 0.028978199 0.001861922 -9.2696126 0 1130700 -9.2696126 -9.2696126 -0.003236718 -0.0056356182 0.012750502 -0.016825038 -9.2696126 0 1130800 -9.2696126 -9.2696126 -0.0027718692 -0.002649968 -0.00071508479 -0.0049505546 -9.2696126 0 1130900 -9.2696126 -9.2696126 0.0063892562 0.00061050112 0.0091978448 0.0093594226 -9.2696126 0 1131000 -9.2696126 -9.2696126 -0.00011604229 3.5097301e-05 -0.00029655446 -8.6669713e-05 -9.2696126 0 1131100 -9.2696126 -9.2696126 9.3915571e-07 1.4215419e-06 -9.7917995e-06 1.1187725e-05 -9.2696126 0 1131200 -9.2696126 -9.2696126 6.1105455e-07 4.8970977e-07 1.2245032e-06 1.1895069e-07 -9.2696126 0 1131255 -9.2696126 -9.2696126 -2.5560665e-10 -8.3574746e-10 7.0919928e-10 -6.4027177e-10 -9.2696126 0 Loop time of 2.06059 on 1 procs for 956 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 = -9.26892601388 -9.26961264054 -9.26961264054 Force two-norm initial, final = 0.103638 6.2441e-12 Force max component initial, final = 0.101151 2.21563e-12 Final line search alpha, max atom move = 1 2.21563e-12 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9455 | 1.9455 | 1.9455 | 0.0 | 94.42 Neigh | 0.0084093 | 0.0084093 | 0.0084093 | 0.0 | 0.41 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 1.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.08027 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1131255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131255 -9.2632555 -9.2632555 12.969272 -0.83184403 2.0716602 37.668 -9.2632555 0 1131300 -9.2638869 -9.2638869 -1.8798938 0.1556134 -2.7375557 -3.0577392 -9.2638869 0 1131400 -9.2639124 -9.2639124 0.021763453 0.22240374 -0.14517095 -0.011942427 -9.2639124 0 1131500 -9.2639128 -9.2639128 -0.037957709 -0.15945225 0.10370812 -0.058128991 -9.2639128 0 1131600 -9.263913 -9.263913 -0.026528568 0.082398682 -0.14514463 -0.016839762 -9.263913 0 1131700 -9.2639132 -9.2639132 0.00087224523 0.0065094591 0.0015333838 -0.0054261073 -9.2639132 0 1131800 -9.2639132 -9.2639132 0.00139759 -0.0011868117 0.0046552258 0.00072435608 -9.2639132 0 1131900 -9.2639132 -9.2639132 -0.00049517306 -0.0012171079 -0.0002811618 1.2750529e-05 -9.2639132 0 1131962 -9.2639132 -9.2639132 5.6570291e-05 5.51963e-05 5.6527422e-05 5.7987149e-05 -9.2639132 0 Loop time of 1.47041 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 = -9.26325552163 -9.26391316076 -9.26391316076 Force two-norm initial, final = 0.102291 2.94416e-07 Force max component initial, final = 0.0998486 1.53706e-07 Final line search alpha, max atom move = 0.5 7.68532e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 93.83 Neigh | 0.011397 | 0.011397 | 0.011397 | 0.0 | 0.78 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 1.31 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.04 Other | | 0.0594 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1131962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131962 -9.2662212 -9.2662212 -4.2446265 -1.2438965 1.4836842 -12.973667 -9.2662212 0 1132000 -9.2663153 -9.2663153 -0.36622151 -1.2606049 -0.12055045 0.28249085 -9.2663153 0 1132100 -9.26632 -9.26632 0.019848963 0.034513208 -0.059155766 0.084189446 -9.26632 0 1132200 -9.2663203 -9.2663203 -0.0016842114 -0.036486246 0.0044753378 0.026958274 -9.2663203 0 1132300 -9.2663203 -9.2663203 -0.026552165 -0.02669073 0.0071558618 -0.060121626 -9.2663203 0 1132400 -9.2663203 -9.2663203 0.0067763539 0.011706764 0.0038452886 0.004777009 -9.2663203 0 1132457 -9.2663203 -9.2663203 -0.00014864437 0.00010694284 -0.00034179406 -0.00021108189 -9.2663203 0 Loop time of 1.45155 on 1 procs for 495 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 = -9.26622120133 -9.26632034674 -9.26632034674 Force two-norm initial, final = 0.035618 1.14096e-06 Force max component initial, final = 0.0344075 9.06265e-07 Final line search alpha, max atom move = 1 9.06265e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 95.06 Neigh | 0.0029206 | 0.0029206 | 0.0029206 | 0.0 | 0.20 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 0.93 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.03 Other | | 0.0547 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1132457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132457 -9.2606676 -9.2606676 10.728989 -2.2514936 1.5133576 32.925102 -9.2606676 0 1132500 -9.2611793 -9.2611793 0.027283307 -2.6007099 3.6353476 -0.95278776 -9.2611793 0 1132600 -9.2612002 -9.2612002 -0.026407904 -0.066865432 -0.032373827 0.020015546 -9.2612002 0 1132700 -9.2612002 -9.2612002 -0.058171049 -0.00068607455 -0.043707966 -0.13011911 -9.2612002 0 1132800 -9.2612003 -9.2612003 -0.00087678442 -0.0018418582 0.011142815 -0.01193131 -9.2612003 0 1132900 -9.2612003 -9.2612003 -0.00043664499 -0.00055123526 -0.0012639373 0.00050523759 -9.2612003 0 1133000 -9.2612003 -9.2612003 -0.0005639459 -0.00077079246 -0.0030095294 0.0020884841 -9.2612003 0 1133100 -9.2612003 -9.2612003 -9.0037999e-07 -2.3840734e-06 -6.8073372e-06 6.4902707e-06 -9.2612003 0 1133163 -9.2612003 -9.2612003 1.2221824e-09 2.4604219e-08 -5.4920604e-08 3.3982933e-08 -9.2612003 0 Loop time of 2.01174 on 1 procs for 706 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26066764744 -9.2612002699 -9.2612002699 Force two-norm initial, final = 0.0896226 9.0372e-09 Force max component initial, final = 0.0873036 2.28388e-09 Final line search alpha, max atom move = 0.5 1.14194e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 94.36 Neigh | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 0.48 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 1.07 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.04 Other | | 0.08147 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133163 -9.2563202 -9.2563202 9.9857038 -2.6341855 1.9697083 30.621589 -9.2563202 0 1133200 -9.2567139 -9.2567139 0.25316094 0.21889485 -0.080145323 0.62073329 -9.2567139 0 1133300 -9.2567452 -9.2567452 -0.096654005 -0.11082345 -0.082905426 -0.096233137 -9.2567452 0 1133400 -9.2567454 -9.2567454 -0.049032998 -0.034388544 0.059537872 -0.17224832 -9.2567454 0 1133500 -9.2567455 -9.2567455 0.042239335 0.085713042 0.034355758 0.0066492053 -9.2567455 0 1133600 -9.2567455 -9.2567455 0.001220955 0.0026209196 -0.0016745746 0.00271652 -9.2567455 0 1133700 -9.2567455 -9.2567455 0.00027361983 0.001133936 0.00028875522 -0.00060183174 -9.2567455 0 1133800 -9.2567455 -9.2567455 -0.00047878132 -0.0012213037 -9.604272e-05 -0.00011899754 -9.2567455 0 1133879 -9.2567455 -9.2567455 -3.6092711e-06 3.9098909e-05 -3.439714e-05 -1.5529582e-05 -9.2567455 0 Loop time of 1.87037 on 1 procs for 716 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25632015249 -9.25674550842 -9.25674550842 Force two-norm initial, final = 0.0833872 4.09708e-07 Force max component initial, final = 0.0812329 1.03772e-07 Final line search alpha, max atom move = 0.5 5.18861e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7712 | 1.7712 | 1.7712 | 0.0 | 94.70 Neigh | 0.0078597 | 0.0078597 | 0.0078597 | 0.0 | 0.42 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 1.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.04 Other | | 0.0689 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133879 -9.2527296 -9.2527296 8.0908457 -2.3145043 1.4006842 25.186357 -9.2527296 0 1133900 -9.2529957 -9.2529957 0.61706281 1.2170611 0.19447024 0.43965711 -9.2529957 0 1134000 -9.2530277 -9.2530277 -0.031833929 0.028760768 -0.053917878 -0.070344677 -9.2530277 0 1134100 -9.2530277 -9.2530277 -0.018674784 -0.016994521 -0.017156612 -0.02187322 -9.2530277 0 1134200 -9.2530278 -9.2530278 -0.0096571548 -0.011700482 -0.0083253942 -0.0089455878 -9.2530278 0 1134300 -9.2530278 -9.2530278 -0.0024384587 -0.0012937002 -0.0051333323 -0.00088834373 -9.2530278 0 1134400 -9.2530278 -9.2530278 -6.3757008e-05 0.00040649455 0.00046063131 -0.0010583969 -9.2530278 0 1134500 -9.2530278 -9.2530278 7.245972e-05 1.705771e-05 0.00011227672 8.8044732e-05 -9.2530278 0 1134584 -9.2530278 -9.2530278 -9.4686851e-07 3.6501679e-05 -4.8544266e-06 -3.4487858e-05 -9.2530278 0 Loop time of 1.94808 on 1 procs for 705 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25272955486 -9.25302782113 -9.25302782113 Force two-norm initial, final = 0.0686481 1.56647e-07 Force max component initial, final = 0.0668423 9.69108e-08 Final line search alpha, max atom move = 0.5 4.84554e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 94.30 Neigh | 0.0062947 | 0.0062947 | 0.0062947 | 0.0 | 0.32 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 1.08 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.04 Other | | 0.0828 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134584 -9.2498344 -9.2498344 6.4951043 -1.9832448 1.1255678 20.34299 -9.2498344 0 1134600 -9.250004 -9.250004 -1.0914287 2.7160625 -2.9671824 -3.0231662 -9.250004 0 1134700 -9.2500306 -9.2500306 0.067125626 0.052552117 0.06595422 0.082870541 -9.2500306 0 1134800 -9.2500308 -9.2500308 -0.024915846 -0.052259638 -0.075956969 0.05346907 -9.2500308 0 1134900 -9.2500308 -9.2500308 -0.0057620552 -0.0053323856 -0.0039445708 -0.0080092092 -9.2500308 0 1135000 -9.2500308 -9.2500308 -6.4035773e-05 -6.2183822e-05 3.4087662e-05 -0.00016401116 -9.2500308 0 1135021 -9.2500308 -9.2500308 -0.00021420661 -0.00017726177 -0.00022627512 -0.00023908295 -9.2500308 0 Loop time of 1.31322 on 1 procs for 437 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 = -9.24983435705 -9.25003078702 -9.25003078702 Force two-norm initial, final = 0.0554721 1.02762e-06 Force max component initial, final = 0.0540074 6.34724e-07 Final line search alpha, max atom move = 1 6.34724e-07 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 94.99 Neigh | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 0.61 Comm | 0.013548 | 0.013548 | 0.013548 | 0.0 | 1.03 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.04 Other | | 0.0437 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1135021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135021 -9.2476546 -9.2476546 3.6465184 -2.1032522 -0.50787351 13.550681 -9.2476546 0 1135100 -9.2477571 -9.2477571 0.74367712 1.3145022 -0.41651904 1.3330482 -9.2477571 0 1135200 -9.2477607 -9.2477607 0.043829864 0.045264763 0.014140461 0.072084368 -9.2477607 0 1135300 -9.2477608 -9.2477608 -0.02284616 0.013363092 -0.050065245 -0.031836328 -9.2477608 0 1135400 -9.2477608 -9.2477608 -0.00052385084 -0.00050323806 -0.00059099973 -0.00047731473 -9.2477608 0 1135500 -9.2477608 -9.2477608 0.00017170926 4.8507663e-05 0.0001577145 0.00030890562 -9.2477608 0 1135567 -9.2477608 -9.2477608 -2.2054375e-07 -8.28432e-07 -5.7022706e-07 7.3702782e-07 -9.2477608 0 Loop time of 1.53021 on 1 procs for 546 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 = -9.24765456786 -9.2477607641 -9.2477607641 Force two-norm initial, final = 0.0373322 3.88383e-09 Force max component initial, final = 0.0359854 2.20051e-09 Final line search alpha, max atom move = 1 2.20051e-09 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 94.93 Neigh | 0.0055046 | 0.0055046 | 0.0055046 | 0.0 | 0.36 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 1.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.04 Other | | 0.05455 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1135567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135567 -9.2461595 -9.2461595 2.7173809 -1.1396062 -0.34175642 9.6335053 -9.2461595 0 1135600 -9.2462061 -9.2462061 0.13606996 0.17866967 0.6894063 -0.45986609 -9.2462061 0 1135700 -9.2462098 -9.2462098 0.085574424 0.14410244 -0.020328142 0.13294898 -9.2462098 0 1135800 -9.2462099 -9.2462099 0.0015612479 -0.014047141 0.0034199046 0.01531098 -9.2462099 0 1135900 -9.2462099 -9.2462099 -0.0032810689 -0.00025864974 -0.0098188916 0.00023433475 -9.2462099 0 1136000 -9.2462099 -9.2462099 0.0026319563 0.0022910389 0.0051995138 0.00040531632 -9.2462099 0 1136100 -9.2462099 -9.2462099 -0.010861654 -0.013114703 -0.014205054 -0.0052652064 -9.2462099 0 1136200 -9.2462099 -9.2462099 0.00077595104 0.001020532 0.00045901889 0.00084830224 -9.2462099 0 1136274 -9.2462099 -9.2462099 7.462777e-05 7.4873397e-05 7.5065273e-05 7.3944641e-05 -9.2462099 0 Loop time of 1.84666 on 1 procs for 707 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 = -9.24615951456 -9.24620993757 -9.24620993757 Force two-norm initial, final = 0.0263808 3.93412e-07 Force max component initial, final = 0.0255881 1.99414e-07 Final line search alpha, max atom move = 0.5 9.97068e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 94.57 Neigh | 0.0050311 | 0.0050311 | 0.0050311 | 0.0 | 0.27 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 1.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.04 Other | | 0.05981 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1136274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136274 -9.2453382 -9.2453382 1.2119435 -0.63767232 -0.60598567 4.8794886 -9.2453382 0 1136300 -9.2453515 -9.2453515 0.24188938 0.19261911 0.38985312 0.14319591 -9.2453515 0 1136400 -9.2453522 -9.2453522 -0.057715369 -0.071950817 -0.082220595 -0.018974695 -9.2453522 0 1136500 -9.2453523 -9.2453523 -0.025384254 -0.047044304 -0.028274478 -0.00083397943 -9.2453523 0 1136600 -9.2453523 -9.2453523 -0.0054310987 -0.0055405449 -0.012380062 0.001627311 -9.2453523 0 1136700 -9.2453523 -9.2453523 -0.0079582276 0.00071896491 -0.012542463 -0.012051184 -9.2453523 0 1136800 -9.2453523 -9.2453523 2.0660719e-05 1.7461758e-05 5.4055717e-05 -9.5353195e-06 -9.2453523 0 1136900 -9.2453523 -9.2453523 -8.226828e-08 -5.9118804e-07 6.1797147e-07 -2.7358827e-07 -9.2453523 0 1137000 -9.2453523 -9.2453523 -1.287797e-07 -2.3849871e-07 -1.847071e-07 3.6866706e-08 -9.2453523 0 1137076 -9.2453523 -9.2453523 -2.3036495e-08 -3.7748804e-08 -1.0938852e-09 -3.0266797e-08 -9.2453523 0 Loop time of 1.75874 on 1 procs for 802 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24533822849 -9.24535228416 -9.24535228416 Force two-norm initial, final = 0.0135109 1.33562e-10 Force max component initial, final = 0.0129627 1.00289e-10 Final line search alpha, max atom move = 1 1.00289e-10 Iterations, force evaluations = 802 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6713 | 1.6713 | 1.6713 | 0.0 | 95.03 Neigh | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.08 Comm | 0.020534 | 0.020534 | 0.020534 | 0.0 | 1.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.0645 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137076 -9.2451741 -9.2451741 0.38022573 -0.10300978 0.039168709 1.2045183 -9.2451741 0 1137100 -9.2451748 -9.2451748 0.027180523 -0.0067946388 0.072693542 0.015642665 -9.2451748 0 1137200 -9.2451749 -9.2451749 0.025223531 0.024963341 0.018905024 0.031802229 -9.2451749 0 1137300 -9.2451749 -9.2451749 0.0010025016 0.0011854926 0.00042118471 0.0014008274 -9.2451749 0 1137400 -9.2451749 -9.2451749 0.00026709052 -0.00093674386 0.0011855744 0.00055244098 -9.2451749 0 1137452 -9.2451749 -9.2451749 1.3712483e-06 1.0263695e-06 2.73728e-06 3.5009537e-07 -9.2451749 0 Loop time of 0.787783 on 1 procs for 376 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24517411838 -9.24517485343 -9.24517485343 Force two-norm initial, final = 0.00327898 1.67282e-07 Force max component initial, final = 0.0032001 4.1795e-08 Final line search alpha, max atom move = 0.5 2.08975e-08 Iterations, force evaluations = 376 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74885 | 0.74885 | 0.74885 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091515 | 0.0091515 | 0.0091515 | 0.0 | 1.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.04 Other | | 0.02938 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137452 -9.2456688 -9.2456688 -1.0387662 0.38374893 -0.20060578 -3.2994419 -9.2456688 0 1137500 -9.2456742 -9.2456742 0.010094656 0.021354722 0.036404371 -0.027475125 -9.2456742 0 1137600 -9.2456744 -9.2456744 -0.0011446047 0.0026059049 -0.00016705107 -0.005872668 -9.2456744 0 1137700 -9.2456744 -9.2456744 0.00010417222 -0.0064019375 0.011070313 -0.0043558588 -9.2456744 0 1137800 -9.2456744 -9.2456744 7.727752e-05 0.00033962657 7.1198897e-05 -0.00017899291 -9.2456744 0 1137900 -9.2456744 -9.2456744 6.4493394e-06 6.5919605e-06 5.899995e-06 6.8560628e-06 -9.2456744 0 1137935 -9.2456744 -9.2456744 1.4549194e-06 1.7337317e-06 2.0257686e-06 6.0525785e-07 -9.2456744 0 Loop time of 1.05515 on 1 procs for 483 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 = -9.2456688203 -9.24567438217 -9.24567438217 Force two-norm initial, final = 0.00901678 1.00477e-08 Force max component initial, final = 0.00876593 5.3818e-09 Final line search alpha, max atom move = 1 5.3818e-09 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99954 | 0.99954 | 0.99954 | 0.0 | 94.73 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.11 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 1.20 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.04123 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137935 -9.2468257 -9.2468257 -2.4253307 0.84298176 -0.43435164 -7.6846223 -9.2468257 0 1138000 -9.2468563 -9.2468563 0.0016456974 -0.012750642 -0.020883071 0.038570805 -9.2468563 0 1138100 -9.2468565 -9.2468565 0.0025732678 0.002568426 0.0069160264 -0.0017646489 -9.2468565 0 1138200 -9.2468565 -9.2468565 -0.00043361611 -0.0018641191 0.011901737 -0.011338466 -9.2468565 0 1138300 -9.2468565 -9.2468565 -0.00024335542 -0.00042182286 -0.001917432 0.0016091886 -9.2468565 0 1138400 -9.2468565 -9.2468565 9.456485e-05 0.00010524356 0.00021537759 -3.692659e-05 -9.2468565 0 1138440 -9.2468565 -9.2468565 -7.818273e-06 -6.1297549e-05 -2.0588718e-05 5.8431448e-05 -9.2468565 0 Loop time of 1.02799 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24682572898 -9.2468565228 -9.2468565228 Force two-norm initial, final = 0.0209819 2.3267e-07 Force max component initial, final = 0.0204154 1.62825e-07 Final line search alpha, max atom move = 1 1.62825e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97057 | 0.97057 | 0.97057 | 0.0 | 94.41 Neigh | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 0.32 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 1.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.04074 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1138440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138440 -9.2486576 -9.2486576 -3.7846862 1.2603711 -0.66348224 -11.950947 -9.2486576 0 1138500 -9.2487319 -9.2487319 -0.59186516 -0.8727349 -0.27084783 -0.63201276 -9.2487319 0 1138600 -9.2487334 -9.2487334 -0.040393648 0.22787665 -0.13422903 -0.21482856 -9.2487334 0 1138700 -9.2487335 -9.2487335 0.060200778 0.033939004 0.1212965 0.025366829 -9.2487335 0 1138800 -9.2487336 -9.2487336 0.019239718 0.022647005 0.018886957 0.016185192 -9.2487336 0 1138900 -9.2487336 -9.2487336 0.019789551 0.026211656 0.015453012 0.017703984 -9.2487336 0 1139000 -9.2487336 -9.2487336 0.0073419663 0.007272618 0.0072900573 0.0074632236 -9.2487336 0 1139100 -9.2487336 -9.2487336 0.0064973909 0.0045730189 0.008054238 0.0068649157 -9.2487336 0 1139148 -9.2487336 -9.2487336 -0.00040928632 -0.00040878492 -0.00060079377 -0.00021828027 -9.2487336 0 Loop time of 1.45076 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24865755843 -9.24873357132 -9.24873357132 Force two-norm initial, final = 0.0326152 2.91821e-06 Force max component initial, final = 0.0317457 1.59564e-06 Final line search alpha, max atom move = 1 1.59564e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 94.55 Neigh | 0.0043559 | 0.0043559 | 0.0043559 | 0.0 | 0.30 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 1.24 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.05606 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139148 -9.2511805 -9.2511805 -5.116476 1.6201641 -0.88828909 -16.081303 -9.2511805 0 1139200 -9.2513179 -9.2513179 -0.035672218 0.001588041 0.18834634 -0.29695104 -9.2513179 0 1139300 -9.2513209 -9.2513209 -0.0074417737 0.020176726 0.001382642 -0.043884689 -9.2513209 0 1139400 -9.251321 -9.251321 0.0045875721 0.011239287 0.0073841327 -0.0048607036 -9.251321 0 1139500 -9.251321 -9.251321 -8.8365476e-05 6.3508637e-05 -0.0011089524 0.00078034731 -9.251321 0 1139564 -9.251321 -9.251321 -0.00066481751 0.00012178082 -0.001023925 -0.0010923084 -9.251321 0 Loop time of 0.874262 on 1 procs for 416 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 = -9.25118048571 -9.25132099188 -9.25132099188 Force two-norm initial, final = 0.0438667 4.09407e-06 Force max component initial, final = 0.0427093 2.901e-06 Final line search alpha, max atom move = 1 2.901e-06 Iterations, force evaluations = 416 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82549 | 0.82549 | 0.82549 | 0.0 | 94.42 Neigh | 0.0035484 | 0.0035484 | 0.0035484 | 0.0 | 0.41 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 1.23 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.04 Other | | 0.034 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139564 -9.2544307 -9.2544307 -5.8020236 2.681594 -0.95507435 -19.13259 -9.2544307 0 1139600 -9.2546314 -9.2546314 0.089596249 -0.31087374 0.042185204 0.53747729 -9.2546314 0 1139700 -9.254643 -9.254643 0.1882621 0.17821692 0.12811988 0.25844951 -9.254643 0 1139800 -9.2546432 -9.2546432 -0.013842627 0.0094373959 0.0059956156 -0.056960891 -9.2546432 0 1139900 -9.2546432 -9.2546432 -0.019688143 -0.045109526 -0.032312113 0.01835721 -9.2546432 0 1140000 -9.2546432 -9.2546432 -9.809131e-05 0.0073979393 0.0043728295 -0.012065043 -9.2546432 0 1140100 -9.2546432 -9.2546432 -9.2875749e-05 -0.00016363133 -4.2217288e-05 -7.2778628e-05 -9.2546432 0 1140192 -9.2546432 -9.2546432 4.4124663e-05 -9.6646191e-06 3.5817156e-05 0.00010622145 -9.2546432 0 Loop time of 1.35872 on 1 procs for 628 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 = -9.25443073659 -9.25464324949 -9.25464324949 Force two-norm initial, final = 0.0524838 3.0003e-07 Force max component initial, final = 0.0508 2.8204e-07 Final line search alpha, max atom move = 1 2.8204e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2844 | 1.2844 | 1.2844 | 0.0 | 94.53 Neigh | 0.0048771 | 0.0048771 | 0.0048771 | 0.0 | 0.36 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.23 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.052 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1140192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140192 -9.2583839 -9.2583839 -7.6394467 2.0586188 -1.3092699 -23.667689 -9.2583839 0 1140200 -9.2585987 -9.2585987 0.412563 -1.47519 -4.6654466 7.3783256 -9.2585987 0 1140300 -9.258701 -9.258701 -0.11716463 0.057672741 -0.273438 -0.13572864 -9.258701 0 1140400 -9.2587019 -9.2587019 -0.061962379 0.038638055 -0.15892476 -0.065600435 -9.2587019 0 1140500 -9.258702 -9.258702 -0.031758964 0.027011985 -0.095443182 -0.026845695 -9.258702 0 1140600 -9.258702 -9.258702 -0.036295326 0.0025595312 -0.043038345 -0.068407163 -9.258702 0 1140700 -9.258702 -9.258702 -0.0012777815 -0.0014480826 -0.00071623982 -0.001669022 -9.258702 0 1140800 -9.258702 -9.258702 -5.8680446e-05 -8.2540487e-05 -4.0862087e-05 -5.2638762e-05 -9.258702 0 1140855 -9.258702 -9.258702 7.1237818e-05 0.00012865911 -2.2537293e-05 0.00010759164 -9.258702 0 Loop time of 1.33454 on 1 procs for 663 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 = -9.25838387122 -9.25870200877 -9.25870200877 Force two-norm initial, final = 0.0644801 4.50582e-07 Force max component initial, final = 0.0628227 3.4136e-07 Final line search alpha, max atom move = 1 3.4136e-07 Iterations, force evaluations = 663 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 94.16 Neigh | 0.0084286 | 0.0084286 | 0.0084286 | 0.0 | 0.63 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 1.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.05169 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1140855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140855 -9.263033 -9.263033 -8.4258301 2.6777886 -1.2629174 -26.692362 -9.263033 0 1140900 -9.2634247 -9.2634247 -0.29215229 1.2185187 -1.1971287 -0.89784688 -9.2634247 0 1141000 -9.2634418 -9.2634418 0.24861225 0.88412713 0.27253833 -0.4108287 -9.2634418 0 1141100 -9.2634458 -9.2634458 -0.2107776 -0.41807301 -0.16570904 -0.048550745 -9.2634458 0 1141200 -9.2634468 -9.2634468 0.24003724 0.2959159 0.11399159 0.31020424 -9.2634468 0 1141300 -9.2634473 -9.2634473 -0.0010854344 0.040680104 -0.015518766 -0.028417641 -9.2634473 0 1141400 -9.2634473 -9.2634473 -0.00467491 -0.0038260294 -0.0058705826 -0.0043281179 -9.2634473 0 1141500 -9.2634473 -9.2634473 -0.0017117237 -0.00067299095 -0.0029052893 -0.0015568908 -9.2634473 0 1141600 -9.2634473 -9.2634473 0.025626311 0.027760918 0.023274536 0.02584348 -9.2634473 0 1141700 -9.2634473 -9.2634473 0.0071741427 0.0063433896 0.0069970808 0.0081819576 -9.2634473 0 1141746 -9.2634473 -9.2634473 -0.00042454796 -0.00062177631 -0.00076680208 0.00011493452 -9.2634473 0 Loop time of 2.55237 on 1 procs for 891 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26303295499 -9.26344733181 -9.26344733181 Force two-norm initial, final = 0.0727822 2.67313e-06 Force max component initial, final = 0.0708245 2.0338e-06 Final line search alpha, max atom move = 1 2.0338e-06 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3946 | 2.3946 | 2.3946 | 0.0 | 93.82 Neigh | 0.0082469 | 0.0082469 | 0.0082469 | 0.0 | 0.32 Comm | 0.023383 | 0.023383 | 0.023383 | 0.0 | 0.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.03 Other | | 0.1251 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141746 -9.2683221 -9.2683221 -9.9565529 1.6146523 -2.1024346 -29.381876 -9.2683221 0 1141800 -9.2688205 -9.2688205 -0.072254139 -0.31363842 0.045328027 0.051547974 -9.2688205 0 1141900 -9.2688322 -9.2688322 0.0086579468 0.023183933 0.02260811 -0.019818203 -9.2688322 0 1142000 -9.2688324 -9.2688324 0.087769485 0.091742414 0.11255889 0.059007152 -9.2688324 0 1142100 -9.2688324 -9.2688324 -0.0015960764 -0.0021952829 -0.0001950539 -0.0023978925 -9.2688324 0 1142200 -9.2688325 -9.2688325 0.0075135095 0.012042893 0.0063586101 0.004139025 -9.2688325 0 1142300 -9.2688325 -9.2688325 0.00048365376 4.278534e-06 0.0019518608 -0.00050517804 -9.2688325 0 1142357 -9.2688325 -9.2688325 0.00012078233 0.00011305836 -0.00010916805 0.00035845667 -9.2688325 0 Loop time of 1.61311 on 1 procs for 611 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 = -9.26832210484 -9.26883245519 -9.26883245519 Force two-norm initial, final = 0.0799569 1.06633e-06 Force max component initial, final = 0.0779266 9.50725e-07 Final line search alpha, max atom move = 1 9.50725e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 95.09 Neigh | 0.010572 | 0.010572 | 0.010572 | 0.0 | 0.66 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 1.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.04 Other | | 0.05115 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1142357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142357 -9.273992 -9.273992 -10.380002 0.79085929 -1.6140413 -30.316823 -9.273992 0 1142400 -9.2745086 -9.2745086 -0.34586829 -0.42056336 -0.40169967 -0.21534185 -9.2745086 0 1142500 -9.274545 -9.274545 0.11091304 0.15541753 -0.0038610824 0.18118269 -9.274545 0 1142600 -9.2745451 -9.2745451 -0.038979543 -0.15332906 0.048274212 -0.011883781 -9.2745451 0 1142700 -9.2745452 -9.2745452 -0.025779234 -0.011344474 -0.0043411977 -0.061652031 -9.2745452 0 1142800 -9.2745452 -9.2745452 0.001975776 -0.0004368509 0.00074365446 0.0056205245 -9.2745452 0 1142900 -9.2745452 -9.2745452 4.7991452e-05 0.00011329364 0.00022797055 -0.00019728983 -9.2745452 0 1143000 -9.2745452 -9.2745452 -0.00022179579 -7.7696502e-05 -0.00026126441 -0.00032642644 -9.2745452 0 1143010 -9.2745452 -9.2745452 -0.00018947194 -0.00018465611 -0.00010875847 -0.00027500123 -9.2745452 0 Loop time of 2.13873 on 1 procs for 653 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27399197674 -9.27454519143 -9.27454519143 Force two-norm initial, final = 0.082328 9.32113e-07 Force max component initial, final = 0.0803684 7.29047e-07 Final line search alpha, max atom move = 1 7.29047e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0038 | 2.0038 | 2.0038 | 0.0 | 93.69 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 0.66 Comm | 0.048523 | 0.048523 | 0.048523 | 0.0 | 2.27 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.07149 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1143010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143010 -9.2796206 -9.2796206 -9.760899 1.1490063 -1.5032302 -28.928473 -9.2796206 0 1143100 -9.2801256 -9.2801256 -0.12977824 -0.2800377 -0.21153396 0.10223695 -9.2801256 0 1143200 -9.2801286 -9.2801286 -0.052443229 0.024205771 -0.032118585 -0.14941687 -9.2801286 0 1143300 -9.2801295 -9.2801295 0.10929967 0.13260302 0.1772116 0.018084378 -9.2801295 0 1143400 -9.28013 -9.28013 -0.16656707 -0.36133095 0.12938464 -0.26775491 -9.28013 0 1143500 -9.2801301 -9.2801301 -0.057384692 0.0021391746 -0.12640629 -0.047886962 -9.2801301 0 1143600 -9.2801301 -9.2801301 0.0048558974 0.0088720043 -0.0013065351 0.0070022229 -9.2801301 0 1143700 -9.2801301 -9.2801301 0.0020249655 -0.00087253181 0.005576578 0.0013708505 -9.2801301 0 1143800 -9.2801301 -9.2801301 0.00047657802 0.00098729256 -0.00060390448 0.001046346 -9.2801301 0 1143900 -9.2801301 -9.2801301 0.00013679616 0.00035081699 3.4600514e-05 2.4970993e-05 -9.2801301 0 1144000 -9.2801301 -9.2801301 -0.00073844866 -0.0004454291 -0.001027467 -0.00074244987 -9.2801301 0 1144056 -9.2801301 -9.2801301 -0.00010787682 -3.1156811e-07 0.00016565225 -0.00048897115 -9.2801301 0 Loop time of 2.61867 on 1 procs for 1046 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27962061784 -9.28013013218 -9.28013013218 Force two-norm initial, final = 0.0785933 1.55235e-06 Force max component initial, final = 0.0766514 1.29571e-06 Final line search alpha, max atom move = 1 1.29571e-06 Iterations, force evaluations = 1046 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4852 | 2.4852 | 2.4852 | 0.0 | 94.91 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 0.47 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 1.11 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.09097 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1144056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144056 -9.2845562 -9.2845562 -8.6740767 -0.54727547 -0.92047275 -24.554482 -9.2845562 0 1144100 -9.2849018 -9.2849018 0.042610466 -0.23851595 0.20846277 0.15788458 -9.2849018 0 1144200 -9.2849177 -9.2849177 -0.21409297 0.49822607 -0.41891745 -0.72158754 -9.2849177 0 1144300 -9.2849201 -9.2849201 0.0078811986 -0.23611151 0.011629448 0.24812566 -9.2849201 0 1144400 -9.2849212 -9.2849212 0.036586612 0.10522399 0.16953075 -0.1649949 -9.2849212 0 1144500 -9.2849218 -9.2849218 -0.0007291607 0.013436089 0.020863789 -0.03648736 -9.2849218 0 1144600 -9.2849218 -9.2849218 0.0041514685 0.027144228 -0.034343074 0.019653251 -9.2849218 0 1144700 -9.2849218 -9.2849218 -0.00010020665 -0.0020717796 0.0014860603 0.00028509944 -9.2849218 0 1144800 -9.2849218 -9.2849218 6.5306047e-05 0.00059382535 0.00094810448 -0.0013460117 -9.2849218 0 1144824 -9.2849218 -9.2849218 -1.6056421e-07 3.0691302e-06 -3.5933627e-06 4.2539944e-08 -9.2849218 0 Loop time of 2.13706 on 1 procs for 768 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2845561506 -9.28492181221 -9.28492181221 Force two-norm initial, final = 0.0666379 1.30598e-07 Force max component initial, final = 0.0650334 3.4151e-08 Final line search alpha, max atom move = 0.5 1.70755e-08 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0277 | 2.0277 | 2.0277 | 0.0 | 94.88 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 0.48 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.0772 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1144824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144824 -9.2878772 -9.2878772 -5.8392859 -0.79207614 -0.72423596 -16.001545 -9.2878772 0 1144900 -9.2880207 -9.2880207 -0.91224417 -0.41428598 -1.113322 -1.2091245 -9.2880207 0 1145000 -9.2880271 -9.2880271 0.6025817 0.68041858 0.74436024 0.38296629 -9.2880271 0 1145100 -9.2880292 -9.2880292 -0.00047314109 -0.21422461 0.043764429 0.16904076 -9.2880292 0 1145200 -9.2880295 -9.2880295 -0.036394948 -0.11824508 0.051020118 -0.041959885 -9.2880295 0 1145300 -9.2880295 -9.2880295 -0.03285506 0.016132864 -0.07286467 -0.041833375 -9.2880295 0 1145400 -9.2880295 -9.2880295 -0.0022763471 -0.0071535508 0.00092854563 -0.00060403607 -9.2880295 0 1145500 -9.2880295 -9.2880295 -0.0013043832 -0.0013297426 -0.0011468017 -0.0014366053 -9.2880295 0 1145600 -9.2880295 -9.2880295 0.0008248278 0.0026802818 -0.0002788492 7.3050745e-05 -9.2880295 0 1145700 -9.2880295 -9.2880295 -0.00031569736 -2.2892458e-05 -0.00045492271 -0.00046927692 -9.2880295 0 1145800 -9.2880295 -9.2880295 2.3056932e-06 -3.4938631e-05 2.4691401e-05 1.716431e-05 -9.2880295 0 1145802 -9.2880295 -9.2880295 7.4504314e-07 1.4423852e-05 -7.6003463e-07 -1.1428688e-05 -9.2880295 0 Loop time of 2.46044 on 1 procs for 978 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28787718847 -9.28802954313 -9.28802954313 Force two-norm initial, final = 0.0434854 4.99319e-08 Force max component initial, final = 0.0423652 3.81768e-08 Final line search alpha, max atom move = 1 3.81768e-08 Iterations, force evaluations = 978 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 95.17 Neigh | 0.0086126 | 0.0086126 | 0.0086126 | 0.0 | 0.35 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 1.07 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.04 Other | | 0.08268 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1145802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145802 -9.2887828 -9.2887828 -1.0926196 -0.99441038 1.3952949 -3.6787435 -9.2887828 0 1145900 -9.2887904 -9.2887904 0.034234686 -0.022990225 -0.013987849 0.13968213 -9.2887904 0 1146000 -9.2887906 -9.2887906 -0.0032226975 -0.016258287 0.012005581 -0.0054153866 -9.2887906 0 1146100 -9.2887906 -9.2887906 -0.0050826485 -0.004664261 0.0026070877 -0.013190772 -9.2887906 0 1146200 -9.2887906 -9.2887906 -0.00074258688 -0.0012797697 8.6852066e-05 -0.001034843 -9.2887906 0 1146223 -9.2887906 -9.2887906 0.00010886101 6.941206e-05 0.00022904111 2.8129853e-05 -9.2887906 0 Loop time of 1.02229 on 1 procs for 421 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2887828316 -9.28879058239 -9.28879058239 Force two-norm initial, final = 0.0109568 1.00883e-06 Force max component initial, final = 0.00973745 6.06215e-07 Final line search alpha, max atom move = 1 6.06215e-07 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96944 | 0.96944 | 0.96944 | 0.0 | 94.83 Neigh | 0.0028629 | 0.0028629 | 0.0028629 | 0.0 | 0.28 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 1.15 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.04 Other | | 0.03779 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1146223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146223 -9.2870956 -9.2870956 3.1552739 -2.6054835 2.5768901 9.4944153 -9.2870956 0 1146300 -9.2871449 -9.2871449 -0.013451501 -0.043721592 -0.077021052 0.08038814 -9.2871449 0 1146400 -9.2871458 -9.2871458 -0.029995338 -0.031256204 -0.0032240125 -0.055505798 -9.2871458 0 1146500 -9.2871458 -9.2871458 -0.0030901289 0.00011531199 -3.6648765e-05 -0.0093490498 -9.2871458 0 1146600 -9.2871458 -9.2871458 -0.0024869269 -0.0037681563 -0.0013973363 -0.0022952882 -9.2871458 0 1146700 -9.2871458 -9.2871458 0.00018418215 6.8464396e-05 0.000297646 0.00018643606 -9.2871458 0 1146800 -9.2871458 -9.2871458 -1.3605077e-05 1.7703288e-05 -4.4745065e-05 -1.3773455e-05 -9.2871458 0 1146900 -9.2871458 -9.2871458 1.6153011e-07 -9.7747789e-07 1.3664819e-06 9.5586303e-08 -9.2871458 0 1146929 -9.2871458 -9.2871458 -1.8430896e-09 -1.6718203e-09 -1.568058e-09 -2.2893906e-09 -9.2871458 0 Loop time of 1.77541 on 1 procs for 706 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28709556308 -9.28714576909 -9.28714576909 Force two-norm initial, final = 0.0275219 5.8427e-10 Force max component initial, final = 0.0251302 1.01535e-10 Final line search alpha, max atom move = 0.5 5.07676e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6924 | 1.6924 | 1.6924 | 0.0 | 95.32 Neigh | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 0.14 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 1.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.06041 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1146929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146929 -9.2833911 -9.2833911 6.9925111 -3.2238124 3.5405851 20.660761 -9.2833911 0 1147000 -9.2836116 -9.2836116 -0.076337285 -0.078749221 -0.02091347 -0.12934916 -9.2836116 0 1147100 -9.2836144 -9.2836144 0.02213149 -0.0097415873 0.052330588 0.02380547 -9.2836144 0 1147200 -9.2836144 -9.2836144 0.0073657864 0.01810784 -0.0040691521 0.0080586714 -9.2836144 0 1147300 -9.2836144 -9.2836144 -0.0021897152 -0.00027929941 -6.3147951e-05 -0.0062266981 -9.2836144 0 1147400 -9.2836144 -9.2836144 -0.00012633592 -1.6914056e-05 -2.2449618e-06 -0.00035984873 -9.2836144 0 1147404 -9.2836144 -9.2836144 -0.0004918751 -0.00042687456 -0.00043241137 -0.00061633937 -9.2836144 0 Loop time of 1.10846 on 1 procs for 475 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28339107046 -9.28361444983 -9.28361444983 Force two-norm initial, final = 0.057455 2.42807e-06 Force max component initial, final = 0.0546921 1.63144e-06 Final line search alpha, max atom move = 1 1.63144e-06 Iterations, force evaluations = 475 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 94.81 Neigh | 0.0042489 | 0.0042489 | 0.0042489 | 0.0 | 0.38 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 1.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.04 Other | | 0.04 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1147404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147404 -9.2786352 -9.2786352 9.3313967 -3.573591 3.9918288 27.575952 -9.2786352 0 1147500 -9.2790154 -9.2790154 -0.10332619 0.32283877 0.41665175 -1.0494691 -9.2790154 0 1147600 -9.2790162 -9.2790162 -0.037978521 -0.13780779 0.0066176872 0.017254541 -9.2790162 0 1147700 -9.2790163 -9.2790163 0.0047422905 0.12250301 -0.018886231 -0.089389903 -9.2790163 0 1147800 -9.2790163 -9.2790163 -0.0017063124 -0.0029079148 -0.004639588 0.0024285655 -9.2790163 0 1147900 -9.2790163 -9.2790163 -0.00065444054 -0.00033314779 -0.0005578321 -0.0010723417 -9.2790163 0 1147905 -9.2790163 -9.2790163 9.3776316e-05 0.00021058214 5.9718501e-07 7.0149618e-05 -9.2790163 0 Loop time of 1.33756 on 1 procs for 501 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 = -9.27863516891 -9.27901631635 -9.27901631635 Force two-norm initial, final = 0.076118 9.67854e-07 Force max component initial, final = 0.0730164 5.57863e-07 Final line search alpha, max atom move = 0.5 2.78932e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2617 | 1.2617 | 1.2617 | 0.0 | 94.33 Neigh | 0.017095 | 0.017095 | 0.017095 | 0.0 | 1.28 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 1.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.04 Other | | 0.04314 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1147905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147905 -9.2736731 -9.2736731 10.444714 -2.8856467 3.9836543 30.236134 -9.2736731 0 1148000 -9.2741113 -9.2741113 -0.20703472 -0.23418932 0.21929397 -0.6062088 -9.2741113 0 1148100 -9.2741185 -9.2741185 -0.04680918 -0.048686399 -0.049502006 -0.042239137 -9.2741185 0 1148200 -9.2741186 -9.2741186 -0.0023551743 -0.00633895 -0.0015694967 0.00084292372 -9.2741186 0 1148300 -9.2741186 -9.2741186 -0.00070111434 0.0048602239 -0.0008922565 -0.0060713105 -9.2741186 0 1148400 -9.2741186 -9.2741186 0.00053403015 0.00088405059 0.0018695738 -0.001151534 -9.2741186 0 1148500 -9.2741186 -9.2741186 3.1895659e-05 3.724866e-05 4.7175737e-05 1.1262579e-05 -9.2741186 0 1148505 -9.2741186 -9.2741186 -0.00010426139 -0.00012092297 3.2059328e-05 -0.00022392054 -9.2741186 0 Loop time of 1.48862 on 1 procs for 600 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27367305158 -9.27411858621 -9.27411858621 Force two-norm initial, final = 0.083014 6.82199e-07 Force max component initial, final = 0.0800878 5.93081e-07 Final line search alpha, max atom move = 1 5.93081e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 93.74 Neigh | 0.022992 | 0.022992 | 0.022992 | 0.0 | 1.54 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 1.12 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.04 Other | | 0.05283 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148505 -9.2689932 -9.2689932 9.8182966 -3.5500383 3.6494664 29.355462 -9.2689932 0 1148600 -9.2693901 -9.2693901 0.39821089 0.52887503 0.51198943 0.1537682 -9.2693901 0 1148700 -9.2693989 -9.2693989 0.34928834 -0.25671422 0.82906745 0.47551179 -9.2693989 0 1148800 -9.2694073 -9.2694073 0.14063504 0.30318406 0.18200359 -0.063282539 -9.2694073 0 1148900 -9.2694076 -9.2694076 -0.21102342 -0.27507492 -0.17823837 -0.17975698 -9.2694076 0 1149000 -9.2694076 -9.2694076 -0.02411662 0.0022305211 -0.047500885 -0.027079495 -9.2694076 0 1149100 -9.2694076 -9.2694076 0.00038569257 0.023333892 -0.01490898 -0.0072678344 -9.2694076 0 1149200 -9.2694076 -9.2694076 0.00039468504 0.00074453775 0.00022459605 0.00021492133 -9.2694076 0 1149211 -9.2694076 -9.2694076 -8.3630231e-07 1.3702384e-07 -7.6314554e-07 -1.8827853e-06 -9.2694076 0 Loop time of 1.59876 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26899318008 -9.26940761286 -9.26940761286 Force two-norm initial, final = 0.080722 3.88174e-07 Force max component initial, final = 0.0777858 8.34047e-08 Final line search alpha, max atom move = 0.5 4.17023e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.66 Neigh | 0.0043635 | 0.0043635 | 0.0043635 | 0.0 | 0.27 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 1.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.04 Other | | 0.06105 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1149211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149211 -9.2648489 -9.2648489 8.8205465 -3.7110658 3.6510142 26.521691 -9.2648489 0 1149300 -9.265185 -9.265185 0.082111149 0.074431371 0.090679421 0.081222653 -9.265185 0 1149400 -9.2651859 -9.2651859 0.020147592 0.1347461 -0.014894553 -0.059408775 -9.2651859 0 1149500 -9.2651859 -9.2651859 0.00062409406 0.0010631362 9.2664936e-05 0.0007164811 -9.2651859 0 1149542 -9.2651859 -9.2651859 0.00079790357 0.00021199636 0.00042124993 0.0017604644 -9.2651859 0 Loop time of 0.723694 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 = -9.26484894767 -9.26518591657 -9.26518591657 Force two-norm initial, final = 0.0732079 4.85438e-06 Force max component initial, final = 0.0703039 4.66652e-06 Final line search alpha, max atom move = 1 4.66652e-06 Iterations, force evaluations = 331 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68194 | 0.68194 | 0.68194 | 0.0 | 94.23 Neigh | 0.0046098 | 0.0046098 | 0.0046098 | 0.0 | 0.64 Comm | 0.0090311 | 0.0090311 | 0.0090311 | 0.0 | 1.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.04 Other | | 0.02775 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1149542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149542 -9.2614071 -9.2614071 7.7383083 -2.4112481 2.9894754 22.636698 -9.2614071 0 1149600 -9.2616382 -9.2616382 -0.18346889 -1.1428386 0.24542484 0.34700714 -9.2616382 0 1149700 -9.2616492 -9.2616492 -0.32987776 -0.48240375 0.068857249 -0.57608676 -9.2616492 0 1149800 -9.2616521 -9.2616521 -0.14189633 0.040492525 -0.22204609 -0.24413541 -9.2616521 0 1149900 -9.2616528 -9.2616528 -0.0027105421 0.0020405262 -0.0087670216 -0.0014051309 -9.2616528 0 1150000 -9.2616531 -9.2616531 -0.0044257181 -0.0063114515 -0.0024812776 -0.0044844251 -9.2616531 0 1150100 -9.2616531 -9.2616531 -0.0013873584 -0.00085379073 -0.0016294474 -0.0016788372 -9.2616531 0 1150112 -9.2616531 -9.2616531 4.0633186e-05 3.0168917e-05 7.6685405e-05 1.5045235e-05 -9.2616531 0 Loop time of 1.25365 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26140708682 -9.26165308587 -9.26165308587 Force two-norm initial, final = 0.0621976 5.82276e-07 Force max component initial, final = 0.0600269 2.03407e-07 Final line search alpha, max atom move = 0.5 1.01704e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 94.47 Neigh | 0.0055392 | 0.0055392 | 0.0055392 | 0.0 | 0.44 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 1.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.04 Other | | 0.0478 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150112 -9.2586947 -9.2586947 6.5049402 -1.7159816 2.4111718 18.81963 -9.2586947 0 1150200 -9.2588584 -9.2588584 -0.62067624 -0.92372584 -0.4201519 -0.51815098 -9.2588584 0 1150300 -9.2588589 -9.2588589 0.029937343 -0.0030346506 0.068634907 0.024211772 -9.2588589 0 1150400 -9.2588589 -9.2588589 0.0090422041 0.029676958 -0.0064685082 0.0039181624 -9.2588589 0 1150500 -9.2588589 -9.2588589 -0.01053765 -0.015139419 -0.0085577726 -0.007915759 -9.2588589 0 1150600 -9.2588589 -9.2588589 -0.0017818753 -0.001778426 -0.0015614965 -0.0020057035 -9.2588589 0 1150700 -9.2588589 -9.2588589 -2.639554e-05 9.9335379e-07 -2.6328904e-05 -5.3851069e-05 -9.2588589 0 1150800 -9.2588589 -9.2588589 -7.4817289e-07 6.5101621e-06 -3.6137622e-06 -5.1409186e-06 -9.2588589 0 1150813 -9.2588589 -9.2588589 -2.6093043e-06 -7.3639541e-06 -5.0381826e-06 4.5742238e-06 -9.2588589 0 Loop time of 1.55649 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25869473901 -9.25885893527 -9.25885893527 Force two-norm initial, final = 0.0515375 3.04924e-08 Force max component initial, final = 0.0499209 1.95396e-08 Final line search alpha, max atom move = 1 1.95396e-08 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4689 | 1.4689 | 1.4689 | 0.0 | 94.37 Neigh | 0.0066738 | 0.0066738 | 0.0066738 | 0.0 | 0.43 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 1.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.06087 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1150813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150813 -9.256731 -9.256731 4.9016078 -1.5720345 2.2860517 13.990806 -9.256731 0 1150900 -9.2568207 -9.2568207 0.14769161 0.14030352 0.4205121 -0.11774078 -9.2568207 0 1151000 -9.2568216 -9.2568216 0.099686795 0.069107159 -0.032585482 0.26253871 -9.2568216 0 1151100 -9.2568217 -9.2568217 0.014770873 0.02042532 0.041797964 -0.017910667 -9.2568217 0 1151200 -9.2568217 -9.2568217 0.0045109305 -0.0041468573 0.00038483292 0.017294816 -9.2568217 0 1151300 -9.2568217 -9.2568217 0.00052542424 0.00060439743 0.0007173681 0.00025450718 -9.2568217 0 1151400 -9.2568217 -9.2568217 2.3967067e-06 -1.7299133e-05 2.8823311e-06 2.1606922e-05 -9.2568217 0 1151442 -9.2568217 -9.2568217 1.3894714e-05 -4.0599495e-05 0.00012197077 -3.9687131e-05 -9.2568217 0 Loop time of 1.44756 on 1 procs for 629 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 = -9.25673097028 -9.25682169892 -9.25682169892 Force two-norm initial, final = 0.0385584 3.69364e-07 Force max component initial, final = 0.0371222 3.23686e-07 Final line search alpha, max atom move = 1 3.23686e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 94.63 Neigh | 0.0038874 | 0.0038874 | 0.0038874 | 0.0 | 0.27 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 1.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.05565 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151442 -9.2555018 -9.2555018 2.0630536 -1.4841763 0.34670448 7.3266325 -9.2555018 0 1151500 -9.2555299 -9.2555299 0.13303813 0.48110592 -0.031042557 -0.050948982 -9.2555299 0 1151600 -9.2555315 -9.2555315 0.016621474 0.077912769 0.041057135 -0.069105483 -9.2555315 0 1151700 -9.2555318 -9.2555318 -0.060299902 -0.048581098 -0.11842117 -0.013897439 -9.2555318 0 1151800 -9.2555319 -9.2555319 -0.036519158 -0.13013912 -0.082686821 0.10326847 -9.2555319 0 1151900 -9.2555319 -9.2555319 0.0018542389 0.0025472801 0.0023187359 0.00069670072 -9.2555319 0 1152000 -9.2555319 -9.2555319 -0.0024774341 -0.0017717305 -0.0021412955 -0.0035192762 -9.2555319 0 1152100 -9.2555319 -9.2555319 8.8030782e-05 6.6827478e-05 3.0386288e-05 0.00016687858 -9.2555319 0 1152119 -9.2555319 -9.2555319 -2.1577285e-05 -6.7595257e-05 -3.9538954e-05 4.2402356e-05 -9.2555319 0 Loop time of 1.47997 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25550175758 -9.2555319292 -9.2555319292 Force two-norm initial, final = 0.0203463 2.42109e-07 Force max component initial, final = 0.0194441 1.79411e-07 Final line search alpha, max atom move = 1 1.79411e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4015 | 1.4015 | 1.4015 | 0.0 | 94.70 Neigh | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 0.15 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 1.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.04 Other | | 0.0574 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1152119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152119 -9.2549735 -9.2549735 1.1476819 -0.42809855 0.34902398 3.5221202 -9.2549735 0 1152200 -9.2549798 -9.2549798 -0.06888067 -0.052031608 -0.14798489 -0.0066255144 -9.2549798 0 1152300 -9.2549798 -9.2549798 -0.00018011919 0.003166482 0.0055111041 -0.0092179436 -9.2549798 0 1152400 -9.2549798 -9.2549798 0.00028039725 -0.00021715166 0.00056351699 0.00049482643 -9.2549798 0 Loop time of 0.62808 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25497348428 -9.25497980612 -9.25497980612 Force two-norm initial, final = 0.00966031 2.51846e-06 Force max component initial, final = 0.00934823 1.49573e-06 Final line search alpha, max atom move = 1 1.49573e-06 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59364 | 0.59364 | 0.59364 | 0.0 | 94.52 Neigh | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.29 Comm | 0.0077286 | 0.0077286 | 0.0077286 | 0.0 | 1.23 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.04 Other | | 0.02458 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152400 -9.2551498 -9.2551498 -0.35206688 0.16558691 -0.12485213 -1.0969354 -9.2551498 0 1152500 -9.2551504 -9.2551504 -0.003171323 -0.006077522 -0.0071637377 0.0037272907 -9.2551504 0 1152600 -9.2551504 -9.2551504 0.0017952054 0.0053983079 0.0019999729 -0.0020126647 -9.2551504 0 1152700 -9.2551504 -9.2551504 -0.00070543947 -0.003121218 0.00022646347 0.00077843613 -9.2551504 0 1152800 -9.2551504 -9.2551504 -4.6200263e-05 -0.00015172735 7.628352e-06 5.4982118e-06 -9.2551504 0 1152836 -9.2551504 -9.2551504 7.8474024e-05 -9.7287381e-05 0.0001516088 0.00018110065 -9.2551504 0 Loop time of 0.971153 on 1 procs for 436 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 = -9.25514982013 -9.25515043746 -9.25515043746 Force two-norm initial, final = 0.00302358 8.94985e-07 Force max component initial, final = 0.00291158 4.80694e-07 Final line search alpha, max atom move = 0.5 2.40347e-07 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92132 | 0.92132 | 0.92132 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 1.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.04 Other | | 0.03774 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152836 -9.2560281 -9.2560281 -1.8125001 0.73777365 -0.58636264 -5.5889114 -9.2560281 0 1152900 -9.2560439 -9.2560439 -0.040633856 -0.1816028 -0.12153204 0.18123327 -9.2560439 0 1153000 -9.2560445 -9.2560445 0.020870139 0.039808298 0.033976788 -0.011174669 -9.2560445 0 1153100 -9.2560445 -9.2560445 -0.0081125366 -0.0092485912 -0.012038146 -0.0030508724 -9.2560445 0 1153200 -9.2560445 -9.2560445 -0.00095658443 0.0013373811 -0.0057321561 0.0015250217 -9.2560445 0 1153300 -9.2560445 -9.2560445 0.0081321416 0.0062678362 0.00598573 0.012142859 -9.2560445 0 1153400 -9.2560445 -9.2560445 4.6352945e-05 0.00045347744 -0.00041274522 9.8326615e-05 -9.2560445 0 1153500 -9.2560445 -9.2560445 -0.0024803974 -0.0020789047 -0.0027142096 -0.0026480778 -9.2560445 0 1153600 -9.2560445 -9.2560445 0.00017246236 0.0021744002 -0.00024190989 -0.0014151032 -9.2560445 0 1153700 -9.2560445 -9.2560445 -3.1280149e-08 8.1681586e-07 1.4690695e-06 -2.3797258e-06 -9.2560445 0 1153782 -9.2560445 -9.2560445 -1.3107468e-07 -6.0874257e-07 -9.1778119e-07 1.1332997e-06 -9.2560445 0 Loop time of 2.15719 on 1 procs for 946 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 = -9.25602808094 -9.25604452747 -9.25604452747 Force two-norm initial, final = 0.015355 4.20247e-09 Force max component initial, final = 0.0148343 3.00806e-09 Final line search alpha, max atom move = 1 3.00806e-09 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0519 | 2.0519 | 2.0519 | 0.0 | 95.12 Neigh | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 1.14 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.07864 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153782 -9.2576123 -9.2576123 -3.2293337 1.2791537 -1.039352 -9.9278026 -9.2576123 0 1153800 -9.2576584 -9.2576584 0.11218212 0.1791029 -0.032586013 0.19002947 -9.2576584 0 1153900 -9.2576652 -9.2576652 0.0061218352 -0.0041113568 -0.023209113 0.045685976 -9.2576652 0 1154000 -9.2576652 -9.2576652 -0.019597115 -0.015464693 -0.023515573 -0.01981108 -9.2576652 0 1154100 -9.2576653 -9.2576653 0.0043159859 0.0079113697 0.0069934973 -0.0019569093 -9.2576653 0 1154200 -9.2576653 -9.2576653 -0.00024031265 -0.00057432969 -0.00096640835 0.00081980009 -9.2576653 0 1154300 -9.2576653 -9.2576653 -0.00034080586 -0.00018458799 -0.00045435639 -0.00038347321 -9.2576653 0 1154400 -9.2576653 -9.2576653 -2.7723617e-09 5.4497482e-07 -1.1176752e-07 -4.4152439e-07 -9.2576653 0 1154500 -9.2576653 -9.2576653 -4.5115392e-08 -6.9158445e-08 -4.3949732e-08 -2.2237999e-08 -9.2576653 0 1154600 -9.2576653 -9.2576653 1.4844654e-09 2.9997246e-10 -9.476649e-10 5.1010887e-09 -9.2576653 0 1154650 -9.2576653 -9.2576653 3.5383232e-10 2.9332998e-10 6.2296594e-11 7.058704e-10 -9.2576653 0 Loop time of 1.87484 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2576123014 -9.25766525165 -9.25766525165 Force two-norm initial, final = 0.0272653 2.63287e-12 Force max component initial, final = 0.0263486 1.8734e-12 Final line search alpha, max atom move = 1 1.8734e-12 Iterations, force evaluations = 868 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 94.66 Neigh | 0.0033281 | 0.0033281 | 0.0033281 | 0.0 | 0.18 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 1.21 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.04 Other | | 0.07301 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1154650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154650 -9.259905 -9.259905 -4.5917866 1.7804962 -1.4872022 -14.068654 -9.259905 0 1154700 -9.2600047 -9.2600047 0.7060909 1.5555616 -0.38477373 0.94748483 -9.2600047 0 1154800 -9.2600117 -9.2600117 0.11118315 -0.183792 0.33611587 0.18122558 -9.2600117 0 1154900 -9.2600133 -9.2600133 0.035855219 0.066905574 0.093614662 -0.052954579 -9.2600133 0 1155000 -9.2600135 -9.2600135 -0.0026069611 0.10189223 -0.095370163 -0.014342947 -9.2600135 0 1155100 -9.2600136 -9.2600136 0.0071949559 0.010739421 0.0066392256 0.0042062212 -9.2600136 0 1155200 -9.2600136 -9.2600136 -8.7138151e-05 -0.0001355569 -0.00015505145 2.9193892e-05 -9.2600136 0 1155300 -9.2600136 -9.2600136 5.6467314e-06 1.6550242e-06 2.3366697e-05 -8.081527e-06 -9.2600136 0 1155360 -9.2600136 -9.2600136 6.5548541e-09 1.196926e-08 5.795118e-08 -5.0255878e-08 -9.2600136 0 Loop time of 1.64641 on 1 procs for 710 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25990502489 -9.2600135927 -9.2600135927 Force two-norm initial, final = 0.0386316 3.59126e-09 Force max component initial, final = 0.0373328 8.6702e-10 Final line search alpha, max atom move = 0.5 4.3351e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 93.88 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 1.35 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 1.21 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.04 Other | | 0.05779 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155360 -9.262914 -9.262914 -5.2620767 3.0008959 -1.7463775 -17.040748 -9.262914 0 1155400 -9.2630776 -9.2630776 -1.3929281 -0.10705149 -0.73451172 -3.3372211 -9.2630776 0 1155500 -9.2630845 -9.2630845 0.045974177 -0.29179646 0.45172787 -0.022008886 -9.2630845 0 1155600 -9.2630849 -9.2630849 0.020368802 0.064306908 -0.012854716 0.0096542146 -9.2630849 0 1155700 -9.2630849 -9.2630849 0.021884223 0.029543774 -0.015376235 0.051485129 -9.2630849 0 1155800 -9.2630851 -9.2630851 0.0051339767 0.0083401553 0.00086933716 0.0061924376 -9.2630851 0 1155900 -9.2630851 -9.2630851 5.710239e-05 0.0041630528 -0.0021342291 -0.0018575165 -9.2630851 0 1156000 -9.2630851 -9.2630851 -0.00084631884 -0.0005489231 -0.001471252 -0.00051878137 -9.2630851 0 1156100 -9.2630851 -9.2630851 4.0363001e-05 8.7856414e-05 -1.8892518e-05 5.2125109e-05 -9.2630851 0 1156116 -9.2630851 -9.2630851 -0.00010484529 8.9676312e-05 -0.00023049941 -0.00017371276 -9.2630851 0 Loop time of 1.62692 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26291404993 -9.26308507471 -9.26308507471 Force two-norm initial, final = 0.0471806 8.26453e-07 Force max component initial, final = 0.0452097 6.11387e-07 Final line search alpha, max atom move = 1 6.11387e-07 Iterations, force evaluations = 756 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 94.56 Neigh | 0.004477 | 0.004477 | 0.004477 | 0.0 | 0.28 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 1.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.04 Other | | 0.06288 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1156116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156116 -9.266621 -9.266621 -7.0549974 2.7654559 -2.5874871 -21.342961 -9.266621 0 1156200 -9.2668888 -9.2668888 0.20061025 0.4233207 0.31094128 -0.13243122 -9.2668888 0 1156300 -9.2668918 -9.2668918 0.093378603 0.25262312 0.075955267 -0.04844258 -9.2668918 0 1156400 -9.2668929 -9.2668929 0.053935165 0.028918468 -0.012339418 0.14522644 -9.2668929 0 1156500 -9.2668942 -9.2668942 0.036567444 -0.11645166 -0.11262825 0.33878224 -9.2668942 0 1156600 -9.2668943 -9.2668943 0.061503012 0.054265918 0.051291834 0.078951284 -9.2668943 0 1156700 -9.2668944 -9.2668944 0.0054996435 0.0093192668 0.010419592 -0.0032399286 -9.2668944 0 1156800 -9.2668944 -9.2668944 -0.0066487834 -0.004569824 -0.0019407868 -0.013435739 -9.2668944 0 1156877 -9.2668944 -9.2668944 -4.441058e-05 4.5120404e-05 -0.0001009632 -7.7388949e-05 -9.2668944 0 Loop time of 1.87677 on 1 procs for 761 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26662104843 -9.26689437852 -9.26689437852 Force two-norm initial, final = 0.0587233 5.20447e-07 Force max component initial, final = 0.0566092 2.67714e-07 Final line search alpha, max atom move = 0.5 1.33857e-07 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7709 | 1.7709 | 1.7709 | 0.0 | 94.36 Neigh | 0.0037892 | 0.0037892 | 0.0037892 | 0.0 | 0.20 Comm | 0.020428 | 0.020428 | 0.020428 | 0.0 | 1.09 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.08079 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1156877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156877 -9.2709742 -9.2709742 -8.6505736 1.9046383 -2.8645477 -24.991811 -9.2709742 0 1156900 -9.2712869 -9.2712869 -0.45588739 -0.40161255 -0.73234057 -0.23370904 -9.2712869 0 1157000 -9.2713242 -9.2713242 -0.15426373 -0.023321457 -0.33150283 -0.10796689 -9.2713242 0 1157100 -9.2713253 -9.2713253 0.13653096 0.16507918 0.093917709 0.15059598 -9.2713253 0 1157200 -9.2713256 -9.2713256 0.012990601 0.067348957 -0.070733232 0.042356079 -9.2713256 0 1157300 -9.2713262 -9.2713262 3.3505782e-05 0.0011580566 -0.0030527043 0.0019951651 -9.2713262 0 1157400 -9.2713262 -9.2713262 2.2075887e-05 0.0009084765 -0.0043960933 0.0035538444 -9.2713262 0 1157432 -9.2713262 -9.2713262 -3.6985895e-05 0.00015051351 -9.0522957e-06 -0.0002524189 -9.2713262 0 Loop time of 1.3555 on 1 procs for 555 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27097424851 -9.27132616048 -9.27132616048 Force two-norm initial, final = 0.0682886 7.9102e-07 Force max component initial, final = 0.0662631 6.69278e-07 Final line search alpha, max atom move = 1 6.69278e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 93.39 Neigh | 0.026137 | 0.026137 | 0.026137 | 0.0 | 1.93 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.17 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.04698 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1157432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157432 -9.2757746 -9.2757746 -8.6101339 3.0429292 -3.1824449 -25.690886 -9.2757746 0 1157500 -9.2761596 -9.2761596 0.4836852 0.65869585 0.49471427 0.29764547 -9.2761596 0 1157600 -9.2761655 -9.2761655 0.082048102 0.06018874 0.066477764 0.1194778 -9.2761655 0 1157700 -9.2761656 -9.2761656 0.020173181 0.067939195 -0.089053718 0.081634067 -9.2761656 0 1157800 -9.2761656 -9.2761656 0.0015231067 0.01222837 0.0041312799 -0.01179033 -9.2761656 0 1157900 -9.2761656 -9.2761656 1.7150449e-06 0.00028672668 -0.00041370662 0.00013212508 -9.2761656 0 1157933 -9.2761656 -9.2761656 -0.00032974625 -0.00057409313 -7.3157721e-05 -0.00034198789 -9.2761656 0 Loop time of 1.2707 on 1 procs for 501 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27577464802 -9.27616562626 -9.27616562626 Force two-norm initial, final = 0.0706197 1.7843e-06 Force max component initial, final = 0.0680898 1.52078e-06 Final line search alpha, max atom move = 1 1.52078e-06 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2024 | 1.2024 | 1.2024 | 0.0 | 94.62 Neigh | 0.010494 | 0.010494 | 0.010494 | 0.0 | 0.83 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 1.11 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.04 Other | | 0.04312 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1157933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157933 -9.2806078 -9.2806078 -8.8054103 2.2609397 -3.3654632 -25.311707 -9.2806078 0 1158000 -9.2809859 -9.2809859 0.4493048 0.04792634 1.4825194 -0.18253131 -9.2809859 0 1158100 -9.2809926 -9.2809926 0.16809571 0.061139774 0.40117057 0.0419768 -9.2809926 0 1158200 -9.2809928 -9.2809928 -0.022164286 0.0091152045 0.034012543 -0.1096206 -9.2809928 0 1158300 -9.2809929 -9.2809929 -0.0046673736 -0.013064461 0.00015913503 -0.0010967952 -9.2809929 0 1158400 -9.2809929 -9.2809929 0.013296778 0.015484201 0.010015738 0.014390396 -9.2809929 0 1158500 -9.2809929 -9.2809929 0.0028342823 0.0048983222 -0.0014725035 0.0050770281 -9.2809929 0 1158600 -9.2809929 -9.2809929 0.00075763402 0.0010256951 -0.00038057216 0.0016277791 -9.2809929 0 1158700 -9.2809929 -9.2809929 0.00017566055 0.00010355749 0.00037116828 5.2255875e-05 -9.2809929 0 1158800 -9.2809929 -9.2809929 1.7564193e-06 1.9348259e-06 -2.4898702e-07 3.5834191e-06 -9.2809929 0 1158900 -9.2809929 -9.2809929 8.4672681e-08 2.6841442e-07 7.2767379e-08 -8.7163757e-08 -9.2809929 0 1158937 -9.2809929 -9.2809929 -1.8059538e-07 -9.4549424e-08 1.1514963e-07 -5.6238634e-07 -9.2809929 0 Loop time of 2.42224 on 1 procs for 1004 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28060784233 -9.28099288494 -9.28099288494 Force two-norm initial, final = 0.069466 1.54376e-09 Force max component initial, final = 0.0670588 1.49002e-09 Final line search alpha, max atom move = 1 1.49002e-09 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2551 | 2.2551 | 2.2551 | 0.0 | 93.10 Neigh | 0.012101 | 0.012101 | 0.012101 | 0.0 | 0.50 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 2.17 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.04 Other | | 0.1014 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1158937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158937 -9.2848884 -9.2848884 -7.3630654 2.9560971 -3.2788783 -21.766415 -9.2848884 0 1159000 -9.2851699 -9.2851699 0.044779253 0.095463683 0.067451498 -0.028577421 -9.2851699 0 1159100 -9.285175 -9.285175 0.029916357 0.038559633 0.009987503 0.041201934 -9.285175 0 1159200 -9.2851751 -9.2851751 -0.00044115386 -0.01009483 -0.013374559 0.022145928 -9.2851751 0 1159300 -9.2851751 -9.2851751 0.023983392 0.032890896 0.033064611 0.0059946685 -9.2851751 0 1159400 -9.2851751 -9.2851751 -0.0033208186 -0.0060941072 -0.0093890239 0.0055206752 -9.2851751 0 1159500 -9.2851751 -9.2851751 -9.2540609e-05 0.00038977927 0.00026706455 -0.00093446565 -9.2851751 0 1159600 -9.2851751 -9.2851751 4.819917e-05 4.8571775e-05 4.0943265e-05 5.5082469e-05 -9.2851751 0 1159693 -9.2851751 -9.2851751 -4.3257777e-05 -8.4345972e-06 -7.799221e-05 -4.3346524e-05 -9.2851751 0 Loop time of 2.08868 on 1 procs for 756 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28488837553 -9.28517509832 -9.28517509832 Force two-norm initial, final = 0.0601743 2.41368e-07 Force max component initial, final = 0.0576442 2.06501e-07 Final line search alpha, max atom move = 1 2.06501e-07 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.978 | 1.978 | 1.978 | 0.0 | 94.70 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 1.11 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 1.01 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.06537 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1159693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159693 -9.2877902 -9.2877902 -4.8810269 2.8170077 -2.9920547 -14.468034 -9.2877902 0 1159700 -9.2878742 -9.2878742 -0.69292477 -1.0652949 -1.1771822 0.16370286 -9.2878742 0 1159800 -9.2879157 -9.2879157 -0.21793213 -0.26389314 -0.3096809 -0.080222363 -9.2879157 0 1159900 -9.2879159 -9.2879159 -0.036016087 -0.029456888 -0.017212111 -0.061379263 -9.2879159 0 1160000 -9.2879159 -9.2879159 0.015638976 0.013750588 0.0092334127 0.023932928 -9.2879159 0 1160100 -9.2879159 -9.2879159 -0.00038865711 -0.00020268329 -0.00063920191 -0.00032408612 -9.2879159 0 1160200 -9.2879159 -9.2879159 -0.00023221642 -0.00042610212 -3.0718235e-06 -0.00026747533 -9.2879159 0 1160284 -9.2879159 -9.2879159 -2.4779878e-05 -1.8175843e-05 -3.6753407e-05 -1.9410385e-05 -9.2879159 0 Loop time of 1.63083 on 1 procs for 591 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28779021386 -9.28791590314 -9.28791590314 Force two-norm initial, final = 0.0407211 2.10548e-07 Force max component initial, final = 0.0383039 9.72933e-08 Final line search alpha, max atom move = 1 9.72933e-08 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 94.54 Neigh | 0.0053089 | 0.0053089 | 0.0053089 | 0.0 | 0.33 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 1.99 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.03 Other | | 0.05054 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160284 -9.2885281 -9.2885281 -1.3571828 1.3083321 -2.0160677 -3.3638127 -9.2885281 0 1160300 -9.2885332 -9.2885332 -0.0067459094 0.19911965 0.086794072 -0.30615145 -9.2885332 0 1160400 -9.2885346 -9.2885346 0.056733653 0.16416359 0.10390831 -0.097870946 -9.2885346 0 1160500 -9.2885348 -9.2885348 0.033210177 0.041450723 0.03433909 0.023840718 -9.2885348 0 1160600 -9.2885348 -9.2885348 0.0045539674 0.0037580728 0.0013753706 0.0085284589 -9.2885348 0 1160700 -9.2885348 -9.2885348 0.001013583 0.0010469639 0.0012981575 0.00069562748 -9.2885348 0 1160771 -9.2885348 -9.2885348 -4.2917979e-05 4.4379418e-05 -2.0978334e-05 -0.00015215502 -9.2885348 0 Loop time of 1.04079 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28852811365 -9.28853476419 -9.28853476419 Force two-norm initial, final = 0.0111177 4.72024e-07 Force max component initial, final = 0.0089039 4.02751e-07 Final line search alpha, max atom move = 1 4.02751e-07 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9857 | 0.9857 | 0.9857 | 0.0 | 94.71 Neigh | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.16 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 1.23 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.04 Other | | 0.04012 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160771 -9.2866366 -9.2866366 3.6268824 1.2188329 -0.70498572 10.3668 -9.2866366 0 1160800 -9.2866879 -9.2866879 -1.0476488 -1.164549 -0.80576383 -1.1726336 -9.2866879 0 1160900 -9.2866943 -9.2866943 -0.085953122 -0.20262091 0.030097948 -0.085336401 -9.2866943 0 1161000 -9.2866956 -9.2866956 -0.0076903982 0.011975404 -0.011503087 -0.023543512 -9.2866956 0 1161100 -9.2866956 -9.2866956 0.0075728229 0.013376078 0.0070469796 0.0022954111 -9.2866956 0 1161200 -9.2866957 -9.2866957 -0.00082333418 0.0004481315 0.00073761552 -0.0036557495 -9.2866957 0 1161300 -9.2866957 -9.2866957 -0.00039505523 -0.00026530216 -0.00061113129 -0.00030873223 -9.2866957 0 1161371 -9.2866957 -9.2866957 5.1464347e-07 2.3918386e-06 1.8300515e-07 -1.0309133e-06 -9.2866957 0 Loop time of 1.43419 on 1 procs for 600 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28663663861 -9.28669565223 -9.28669565223 Force two-norm initial, final = 0.0283703 7.77656e-09 Force max component initial, final = 0.0274392 6.33187e-09 Final line search alpha, max atom move = 0.5 3.16593e-09 Iterations, force evaluations = 600 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 94.11 Neigh | 0.0029311 | 0.0029311 | 0.0029311 | 0.0 | 0.20 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 1.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.016297 | 0.016297 | 0.016297 | 0.0 | 1.14 Other | | 0.04959 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1161371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161371 -9.282492 -9.282492 8.228056 0.98490425 0.57748193 23.121782 -9.282492 0 1161400 -9.2827464 -9.2827464 -4.2721273 1.0055951 -4.733181 -9.0887959 -9.2827464 0 1161500 -9.2827673 -9.2827673 0.0080101977 -0.39345964 -0.53867994 0.95617018 -9.2827673 0 1161600 -9.2827686 -9.2827686 -0.002035921 0.05154332 0.095153389 -0.15280447 -9.2827686 0 1161700 -9.2827687 -9.2827687 -0.0024994297 -0.018769752 -0.026635275 0.037906738 -9.2827687 0 1161800 -9.2827688 -9.2827688 -0.0061821147 -0.0060101861 -0.0088789796 -0.0036571784 -9.2827688 0 1161900 -9.2827688 -9.2827688 0.0014473646 0.00014472514 0.003868383 0.00032898562 -9.2827688 0 1162000 -9.2827688 -9.2827688 2.0549598e-05 -0.00020098198 0.00018245676 8.0174012e-05 -9.2827688 0 1162084 -9.2827688 -9.2827688 2.5240937e-08 -2.175548e-06 1.6793969e-06 5.7187391e-07 -9.2827688 0 Loop time of 2.14861 on 1 procs for 713 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 = -9.28249199461 -9.2827687947 -9.2827687947 Force two-norm initial, final = 0.0627891 1.16127e-08 Force max component initial, final = 0.0612083 5.76132e-09 Final line search alpha, max atom move = 0.5 2.88066e-09 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0616 | 2.0616 | 2.0616 | 0.0 | 95.95 Neigh | 0.009681 | 0.009681 | 0.009681 | 0.0 | 0.45 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 0.88 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.05773 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1162084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162084 -9.2770613 -9.2770613 10.793643 -0.81884614 1.4025067 31.797269 -9.2770613 0 1162100 -9.2774876 -9.2774876 -2.1896251 -1.833844 -2.1956531 -2.5393782 -9.2774876 0 1162200 -9.2775603 -9.2775603 -0.18256142 0.18534015 -0.072412229 -0.66061217 -9.2775603 0 1162300 -9.2775606 -9.2775606 0.0066708141 0.16430471 -0.027842619 -0.11644965 -9.2775606 0 1162400 -9.2775607 -9.2775607 -0.038376996 0.012771614 -0.10265138 -0.025251219 -9.2775607 0 1162495 -9.2775607 -9.2775607 -4.8059858e-05 0.00028046152 0.00015978559 -0.00058442668 -9.2775607 0 Loop time of 0.88723 on 1 procs for 411 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 = -9.27706130799 -9.27756071139 -9.27756071139 Force two-norm initial, final = 0.0863411 2.08367e-06 Force max component initial, final = 0.0841995 1.54745e-06 Final line search alpha, max atom move = 1 1.54745e-06 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83445 | 0.83445 | 0.83445 | 0.0 | 94.05 Neigh | 0.0068521 | 0.0068521 | 0.0068521 | 0.0 | 0.77 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 1.28 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.03415 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1162495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162495 -9.2712296 -9.2712296 11.429152 -1.763566 1.0001295 35.050893 -9.2712296 0 1162500 -9.2716333 -9.2716333 -17.118079 -16.945443 -18.53876 -15.870034 -9.2716333 0 1162600 -9.2718425 -9.2718425 -0.035620313 -0.17874709 0.17326609 -0.10137993 -9.2718425 0 1162700 -9.2718444 -9.2718444 -0.033864379 -0.0051875002 -0.049299494 -0.047106142 -9.2718444 0 1162800 -9.2718445 -9.2718445 0.0093997897 0.013917582 0.0072104729 0.0070713139 -9.2718445 0 1162900 -9.2718445 -9.2718445 -0.0022475249 -0.0018528955 -0.003159867 -0.0017298124 -9.2718445 0 1162989 -9.2718445 -9.2718445 4.9074004e-05 7.8839094e-05 -0.00011261036 0.00018099328 -9.2718445 0 Loop time of 1.51343 on 1 procs for 494 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27122955967 -9.27184449231 -9.27184449231 Force two-norm initial, final = 0.0952729 7.65394e-07 Force max component initial, final = 0.092852 4.79431e-07 Final line search alpha, max atom move = 1 4.79431e-07 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 93.06 Neigh | 0.0080903 | 0.0080903 | 0.0080903 | 0.0 | 0.53 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 1.91 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.03 Other | | 0.06748 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162989 -9.265633 -9.265633 12.286877 -1.5088598 2.1165867 36.252904 -9.265633 0 1163000 -9.2661395 -9.2661395 -1.7932165 -0.97634495 -3.9334734 -0.46983124 -9.2661395 0 1163100 -9.2662628 -9.2662628 -0.17157741 -0.4272288 -0.090265508 0.0027620951 -9.2662628 0 1163200 -9.2662632 -9.2662632 0.0044797678 -0.0035986601 -0.053998162 0.071036125 -9.2662632 0 1163300 -9.2662633 -9.2662633 0.017954435 0.025270212 -0.015811588 0.044404681 -9.2662633 0 1163400 -9.2662633 -9.2662633 0.0062700681 -0.0052784309 0.032034916 -0.0079462806 -9.2662633 0 1163500 -9.2662634 -9.2662634 3.2435539e-05 -0.00023322768 0.00013059957 0.00019993473 -9.2662634 0 1163600 -9.2662634 -9.2662634 -2.8917923e-06 -3.6113698e-06 -1.235835e-06 -3.8281722e-06 -9.2662634 0 1163695 -9.2662634 -9.2662634 -3.5286958e-10 2.9957644e-10 -1.5255964e-09 1.6741128e-10 -9.2662634 0 Loop time of 2.27309 on 1 procs for 706 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26563296701 -9.26626335096 -9.26626335096 Force two-norm initial, final = 0.0985271 4.14069e-10 Force max component initial, final = 0.0960799 8.52565e-11 Final line search alpha, max atom move = 0.5 4.26282e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1682 | 2.1682 | 2.1682 | 0.0 | 95.38 Neigh | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 0.41 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 0.86 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.03 Other | | 0.07522 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1163695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163695 -9.2687982 -9.2687982 -5.5974048 -1.1245732 0.10004658 -15.767688 -9.2687982 0 1163700 -9.2688828 -9.2688828 3.7150633 7.9703255 6.3953298 -3.2204653 -9.2688828 0 1163800 -9.2689292 -9.2689292 -0.18355103 -0.32737895 -0.29122068 0.067946532 -9.2689292 0 1163900 -9.2689295 -9.2689295 -0.018309537 -0.013114082 -0.0064767891 -0.035337738 -9.2689295 0 1164000 -9.2689295 -9.2689295 0.0020082566 0.017268062 -0.0027791335 -0.0084641585 -9.2689295 0 1164100 -9.2689296 -9.2689296 0.0058956131 0.028683793 0.024173789 -0.035170742 -9.2689296 0 1164200 -9.2689296 -9.2689296 0.0028194861 0.0024591162 0.00097338336 0.0050259586 -9.2689296 0 1164242 -9.2689296 -9.2689296 -6.5767292e-05 -8.5432214e-05 -9.0020202e-05 -2.1849461e-05 -9.2689296 0 Loop time of 1.31452 on 1 procs for 547 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26879815871 -9.26892957036 -9.26892957036 Force two-norm initial, final = 0.0427715 3.6997e-07 Force max component initial, final = 0.0418095 2.38636e-07 Final line search alpha, max atom move = 1 2.38636e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 94.48 Neigh | 0.0066371 | 0.0066371 | 0.0066371 | 0.0 | 0.50 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 1.19 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.04 Other | | 0.04966 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1164242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164242 -9.2633204 -9.2633204 10.865592 -2.7690132 2.4151471 32.950643 -9.2633204 0 1164300 -9.263825 -9.263825 -2.2393386 0.51268419 -2.1534183 -5.0772818 -9.263825 0 1164400 -9.2638421 -9.2638421 0.046400859 0.040927683 0.039818595 0.058456297 -9.2638421 0 1164500 -9.2638423 -9.2638423 0.049367031 0.10586744 0.041397497 0.00083615252 -9.2638423 0 1164600 -9.2638423 -9.2638423 -0.00056441283 0.011157403 -0.012085001 -0.00076563976 -9.2638423 0 1164700 -9.2638423 -9.2638423 -0.00022545645 -6.2836292e-05 -0.00023967386 -0.0003738592 -9.2638423 0 1164727 -9.2638423 -9.2638423 0.00020279924 0.0003451445 -8.1035841e-05 0.00034428908 -9.2638423 0 Loop time of 1.10892 on 1 procs for 485 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 = -9.26332039784 -9.2638423447 -9.2638423447 Force two-norm initial, final = 0.0898556 1.37672e-06 Force max component initial, final = 0.0873502 9.15473e-07 Final line search alpha, max atom move = 1 9.15473e-07 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 92.49 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.98 Comm | 0.030049 | 0.030049 | 0.030049 | 0.0 | 2.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.04171 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1164727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164727 -9.2589639 -9.2589639 9.290187 -3.2872948 1.8545973 29.303259 -9.2589639 0 1164800 -9.259344 -9.259344 -0.38834786 -0.53390507 -0.41577288 -0.21536564 -9.259344 0 1164900 -9.2593668 -9.2593668 0.019093265 0.217404 -0.20461608 0.044491877 -9.2593668 0 1165000 -9.259367 -9.259367 -0.054688039 -0.047395741 -0.044961635 -0.071706742 -9.259367 0 1165100 -9.2593671 -9.2593671 0.00099273602 0.0019698577 0.00078947801 0.00021887232 -9.2593671 0 1165200 -9.2593671 -9.2593671 6.717671e-05 0.00015517789 -9.5278366e-05 0.00014163061 -9.2593671 0 1165252 -9.2593671 -9.2593671 -0.00029915134 -0.00038017422 -0.00020355324 -0.00031372655 -9.2593671 0 Loop time of 1.41111 on 1 procs for 525 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25896386299 -9.25936705146 -9.25936705146 Force two-norm initial, final = 0.0800617 1.42593e-06 Force max component initial, final = 0.0777175 1.00876e-06 Final line search alpha, max atom move = 1 1.00876e-06 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 95.12 Neigh | 0.0065875 | 0.0065875 | 0.0065875 | 0.0 | 0.47 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 1.06 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.04 Other | | 0.04665 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165252 -9.2553091 -9.2553091 8.7356837 -2.0009546 2.2203358 25.98767 -9.2553091 0 1165300 -9.255605 -9.255605 -0.19218812 -0.52819895 1.8291644 -1.8775298 -9.255605 0 1165400 -9.2556176 -9.2556176 0.021781331 0.01791241 0.021776384 0.025655201 -9.2556176 0 1165500 -9.2556176 -9.2556176 0.0045691614 0.00026803886 -0.0067294835 0.020168929 -9.2556176 0 1165600 -9.2556176 -9.2556176 -0.0014124651 -0.00015154585 -0.00096344879 -0.0031224007 -9.2556176 0 1165700 -9.2556176 -9.2556176 0.0029134201 0.0021338329 0.0028718268 0.0037346005 -9.2556176 0 1165759 -9.2556176 -9.2556176 0.00010710497 -0.00010157927 -0.00016352948 0.00058642366 -9.2556176 0 Loop time of 1.21024 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25530905841 -9.25561763612 -9.25561763612 Force two-norm initial, final = 0.0708137 1.83703e-06 Force max component initial, final = 0.0689506 1.5559e-06 Final line search alpha, max atom move = 1 1.5559e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 94.26 Neigh | 0.0083079 | 0.0083079 | 0.0083079 | 0.0 | 0.69 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 1.21 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.04 Other | | 0.0459 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1165759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165759 -9.2523963 -9.2523963 6.5150591 -2.0973527 1.3757902 20.26674 -9.2523963 0 1165800 -9.2525839 -9.2525839 0.25866989 0.73852877 0.46363141 -0.42615052 -9.2525839 0 1165900 -9.2525922 -9.2525922 -0.2032431 -0.11450002 -0.24336643 -0.25186285 -9.2525922 0 1166000 -9.2525923 -9.2525923 0.017534727 0.027078393 0.022745509 0.0027802795 -9.2525923 0 1166100 -9.2525923 -9.2525923 -0.0035193369 -0.0046033585 -0.016794927 0.010840275 -9.2525923 0 1166200 -9.2525924 -9.2525924 0.0015606127 0.0021487813 0.0030304311 -0.00049737421 -9.2525924 0 1166300 -9.2525924 -9.2525924 -0.0048734379 -0.0049677695 -0.0035202053 -0.0061323388 -9.2525924 0 1166306 -9.2525924 -9.2525924 0.00096896046 0.0011011965 0.0014533929 0.00035229194 -9.2525924 0 Loop time of 1.38353 on 1 procs for 547 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25239630368 -9.25259235062 -9.25259235062 Force two-norm initial, final = 0.0553371 5.18555e-06 Force max component initial, final = 0.0537918 3.85859e-06 Final line search alpha, max atom move = 1 3.85859e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3119 | 1.3119 | 1.3119 | 0.0 | 94.82 Neigh | 0.0062287 | 0.0062287 | 0.0062287 | 0.0 | 0.45 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 1.13 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.04914 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166306 -9.2501776 -9.2501776 4.3058974 -2.1271768 0.5674089 14.47746 -9.2501776 0 1166400 -9.2502844 -9.2502844 0.023060276 0.012030156 0.020939187 0.036211485 -9.2502844 0 1166500 -9.2502849 -9.2502849 -0.03775868 -0.057716554 -0.015937006 -0.03962248 -9.2502849 0 1166600 -9.2502849 -9.2502849 0.00022141219 -0.0026383533 0.0013284469 0.0019741429 -9.2502849 0 1166700 -9.2502849 -9.2502849 -0.00029798223 -0.00088368244 0.0029366407 -0.0029469049 -9.2502849 0 1166800 -9.2502849 -9.2502849 0.0005588969 0.0011532556 0.00057091452 -4.7479411e-05 -9.2502849 0 1166900 -9.2502849 -9.2502849 0.0014826625 0.0018895182 0.0012416305 0.0013168387 -9.2502849 0 1166982 -9.2502849 -9.2502849 -6.2761384e-05 0.00020473258 -0.00041761071 2.4593971e-05 -9.2502849 0 Loop time of 2.66794 on 1 procs for 676 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 = -9.25017760025 -9.25028491313 -9.25028491313 Force two-norm initial, final = 0.0397506 1.24831e-06 Force max component initial, final = 0.038437 1.10894e-06 Final line search alpha, max atom move = 1 1.10894e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5481 | 2.5481 | 2.5481 | 0.0 | 95.51 Neigh | 0.0034623 | 0.0034623 | 0.0034623 | 0.0 | 0.13 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.68 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.02 Other | | 0.09738 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1166982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166982 -9.2486611 -9.2486611 3.3623542 -1.1518834 0.68195156 10.556994 -9.2486611 0 1167000 -9.2487089 -9.2487089 -0.24759854 -0.54259773 0.34806156 -0.54825946 -9.2487089 0 1167100 -9.2487157 -9.2487157 -0.038561241 -0.052595108 -0.064149774 0.0010611602 -9.2487157 0 1167200 -9.2487157 -9.2487157 0.00015786469 -0.0030692917 0.0039668638 -0.00042397807 -9.2487157 0 1167300 -9.2487157 -9.2487157 -1.5903013e-07 0.00010227157 -3.7244013e-05 -6.5504648e-05 -9.2487157 0 1167318 -9.2487157 -9.2487157 -0.00016802698 -0.00011701193 0.00017881053 -0.00056587953 -9.2487157 0 Loop time of 0.949195 on 1 procs for 336 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24866110293 -9.24871569961 -9.24871569961 Force two-norm initial, final = 0.0288369 1.61801e-06 Force max component initial, final = 0.028034 1.50268e-06 Final line search alpha, max atom move = 1 1.50268e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89282 | 0.89282 | 0.89282 | 0.0 | 94.06 Neigh | 0.0026946 | 0.0026946 | 0.0026946 | 0.0 | 0.28 Comm | 0.0089991 | 0.0089991 | 0.0089991 | 0.0 | 0.95 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.04 Other | | 0.04426 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1167318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167318 -9.2478283 -9.2478283 1.8460212 -0.63112192 0.36625502 5.8029306 -9.2478283 0 1167400 -9.2478448 -9.2478448 0.0039039547 -0.027406859 0.078915096 -0.039796373 -9.2478448 0 1167500 -9.247845 -9.247845 0.0035821713 -0.014343837 0.015108268 0.0099820827 -9.247845 0 1167600 -9.247845 -9.247845 0.0010405139 0.0025607326 -0.0071584789 0.0077192881 -9.247845 0 1167700 -9.247845 -9.247845 0.0042210258 0.008303309 0.0071009462 -0.0027411778 -9.247845 0 1167800 -9.247845 -9.247845 -0.00025570458 -0.00039968676 -0.00042804978 6.0622788e-05 -9.247845 0 1167877 -9.247845 -9.247845 4.199886e-08 1.1905755e-07 2.1550752e-08 -1.4611718e-08 -9.247845 0 Loop time of 1.12721 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24782828098 -9.247845042 -9.247845042 Force two-norm initial, final = 0.0158491 3.90336e-10 Force max component initial, final = 0.015412 3.16235e-10 Final line search alpha, max atom move = 1 3.16235e-10 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 94.57 Neigh | 0.002249 | 0.002249 | 0.002249 | 0.0 | 0.20 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 1.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.04 Other | | 0.04414 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1167877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167877 -9.2476639 -9.2476639 0.3739956 -0.10852582 0.062496145 1.1680165 -9.2476639 0 1167900 -9.2476645 -9.2476645 0.059786688 0.054908878 0.11537591 0.0090752769 -9.2476645 0 1168000 -9.2476646 -9.2476646 -0.0025612872 -0.0028724243 -0.001914971 -0.0028964662 -9.2476646 0 1168100 -9.2476646 -9.2476646 0.00072299165 0.00087508412 0.0018813686 -0.00058747775 -9.2476646 0 1168192 -9.2476646 -9.2476646 -0.00010787614 -0.00020897468 -0.00024520026 0.00013054652 -9.2476646 0 Loop time of 0.674817 on 1 procs for 315 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 = -9.24766386839 -9.24766455895 -9.24766455895 Force two-norm initial, final = 0.00318359 1.0577e-06 Force max component initial, final = 0.00310241 6.51296e-07 Final line search alpha, max atom move = 1 6.51296e-07 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64038 | 0.64038 | 0.64038 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079947 | 0.0079947 | 0.0079947 | 0.0 | 1.18 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.04 Other | | 0.02608 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168192 -9.2481673 -9.2481673 -1.6820226 0.38151383 -1.1478397 -4.2797418 -9.2481673 0 1168200 -9.2481722 -9.2481722 0.19018927 0.28137748 0.082695928 0.20649441 -9.2481722 0 1168300 -9.248175 -9.248175 -0.00080339982 0.0020943073 0.0026004889 -0.0071049957 -9.248175 0 1168400 -9.248175 -9.248175 0.020228554 0.020029173 0.028567987 0.012088502 -9.248175 0 1168500 -9.248175 -9.248175 0.00096312687 9.4008042e-05 0.00084209512 0.0019532775 -9.248175 0 1168600 -9.248175 -9.248175 0.00023170024 0.00014859385 -0.00054575631 0.0010922632 -9.248175 0 1168700 -9.248175 -9.248175 9.2683049e-06 -9.6973663e-06 2.5491962e-05 1.2010319e-05 -9.248175 0 1168787 -9.248175 -9.248175 1.1288702e-06 2.1206576e-06 5.9008051e-07 6.7587257e-07 -9.248175 0 Loop time of 1.23122 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24816729571 -9.24817501738 -9.24817501738 Force two-norm initial, final = 0.0119727 6.29274e-09 Force max component initial, final = 0.0113678 5.63237e-09 Final line search alpha, max atom move = 1 5.63237e-09 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 94.75 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.08 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 1.22 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.04794 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168787 -9.249355 -9.249355 -2.4686052 0.88904633 -0.52891593 -7.7659459 -9.249355 0 1168800 -9.2493805 -9.2493805 -0.57091851 -0.56721456 -0.56349544 -0.58204555 -9.2493805 0 1168900 -9.2493864 -9.2493864 0.0051541286 0.18406356 0.15051604 -0.31911722 -9.2493864 0 1169000 -9.2493866 -9.2493866 -0.0043389857 -0.014423788 -0.014923331 0.016330162 -9.2493866 0 1169100 -9.2493866 -9.2493866 0.0030618084 0.011518366 0.013173678 -0.015506619 -9.2493866 0 1169200 -9.2493866 -9.2493866 -0.011866787 -0.011328152 -0.0027402146 -0.021531994 -9.2493866 0 1169300 -9.2493866 -9.2493866 0.0014417628 -0.0011119679 0.0014403382 0.0039969179 -9.2493866 0 1169400 -9.2493866 -9.2493866 -0.00015614956 -5.6719679e-05 0.00041176251 -0.00082349152 -9.2493866 0 1169463 -9.2493866 -9.2493866 0.00010742926 8.9968298e-05 7.1074411e-05 0.00016124507 -9.2493866 0 Loop time of 1.39524 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24935499873 -9.24938657152 -9.24938657152 Force two-norm initial, final = 0.0212289 6.97903e-07 Force max component initial, final = 0.0206262 4.28264e-07 Final line search alpha, max atom move = 1 4.28264e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 94.67 Neigh | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.16 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 1.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.05 Other | | 0.0543 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169463 -9.2512257 -9.2512257 -3.838182 1.3307796 -0.81001461 -12.035311 -9.2512257 0 1169500 -9.2512988 -9.2512988 0.050381729 -0.60200005 0.68963126 0.063513977 -9.2512988 0 1169600 -9.2513019 -9.2513019 0.11464093 -0.073883881 0.025891105 0.39191557 -9.2513019 0 1169700 -9.2513026 -9.2513026 0.019682903 -0.060479472 0.0090055793 0.1105226 -9.2513026 0 1169800 -9.2513029 -9.2513029 0.07433586 0.070090384 -0.014364625 0.16728182 -9.2513029 0 1169900 -9.2513031 -9.2513031 0.0051177384 -0.011141906 0.046330268 -0.019835147 -9.2513031 0 1170000 -9.2513031 -9.2513031 0.0024195609 0.0048172944 -0.0039633024 0.0064046907 -9.2513031 0 1170100 -9.2513031 -9.2513031 -0.0036943583 -0.0035860382 -0.0015124599 -0.005984577 -9.2513031 0 1170200 -9.2513031 -9.2513031 6.5988818e-07 5.5086826e-06 -4.8226802e-05 4.4697784e-05 -9.2513031 0 1170240 -9.2513031 -9.2513031 8.2232062e-07 6.8462858e-06 -4.3054327e-05 3.8675003e-05 -9.2513031 0 Loop time of 1.75577 on 1 procs for 777 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25122570129 -9.2513031031 -9.2513031031 Force two-norm initial, final = 0.0328849 2.55265e-07 Force max component initial, final = 0.0319617 1.14318e-07 Final line search alpha, max atom move = 0.5 5.7159e-08 Iterations, force evaluations = 777 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6551 | 1.6551 | 1.6551 | 0.0 | 94.27 Neigh | 0.0047283 | 0.0047283 | 0.0047283 | 0.0 | 0.27 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 1.13 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.07505 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1170240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170240 -9.2537937 -9.2537937 -5.1715549 1.717313 -1.0865787 -16.145399 -9.2537937 0 1170300 -9.2539322 -9.2539322 -0.21499787 0.021628885 -0.39441566 -0.27220684 -9.2539322 0 1170400 -9.2539359 -9.2539359 -0.0042376151 -3.145525e-05 -0.042657739 0.029976349 -9.2539359 0 1170500 -9.2539359 -9.2539359 -0.0038480629 -0.01248881 -0.046573017 0.047517638 -9.2539359 0 1170600 -9.253936 -9.253936 -0.00057248056 -0.0009586895 -0.0013909178 0.00063216564 -9.253936 0 1170646 -9.253936 -9.253936 0.00040767694 -6.7727959e-05 -0.00042629634 0.0017170551 -9.253936 0 Loop time of 0.854157 on 1 procs for 406 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 = -9.25379369616 -9.25393597124 -9.25393597124 Force two-norm initial, final = 0.0440967 4.77608e-06 Force max component initial, final = 0.0428686 4.55908e-06 Final line search alpha, max atom move = 1 4.55908e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80561 | 0.80561 | 0.80561 | 0.0 | 94.32 Neigh | 0.0047355 | 0.0047355 | 0.0047355 | 0.0 | 0.55 Comm | 0.010599 | 0.010599 | 0.010599 | 0.0 | 1.24 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.03273 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1170646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170646 -9.257092 -9.257092 -5.8468538 2.8041083 -1.1981082 -19.146562 -9.257092 0 1170700 -9.2572975 -9.2572975 0.83434467 1.4429652 0.91064297 0.14942579 -9.2572975 0 1170800 -9.2573048 -9.2573048 -0.53207876 -0.5915877 -0.39848928 -0.60615929 -9.2573048 0 1170900 -9.2573055 -9.2573055 -0.069355289 -0.067725374 -0.041270009 -0.099070483 -9.2573055 0 1171000 -9.2573056 -9.2573056 -0.004909928 -0.0048633182 -0.0036694615 -0.0061970042 -9.2573056 0 1171100 -9.2573056 -9.2573056 0.012846952 0.0034657334 0.015508042 0.019567081 -9.2573056 0 1171189 -9.2573056 -9.2573056 8.1998214e-05 0.00011508821 1.9742277e-05 0.00011116415 -9.2573056 0 Loop time of 1.14975 on 1 procs for 543 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 = -9.25709197563 -9.2573056345 -9.2573056345 Force two-norm initial, final = 0.052602 6.22049e-07 Force max component initial, final = 0.0508242 3.05392e-07 Final line search alpha, max atom move = 1 3.05392e-07 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 94.40 Neigh | 0.0049067 | 0.0049067 | 0.0049067 | 0.0 | 0.43 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 1.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.05 Other | | 0.04468 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1171189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171189 -9.26108 -9.26108 -7.3381109 2.7924812 -1.3837243 -23.42309 -9.26108 0 1171200 -9.2613308 -9.2613308 0.24269693 -0.40182458 0.097664653 1.0322507 -9.2613308 0 1171300 -9.2613802 -9.2613802 0.54111497 0.081455392 0.032299491 1.50959 -9.2613802 0 1171400 -9.2613887 -9.2613887 -0.74103839 -0.75269863 -1.0138615 -0.45655506 -9.2613887 0 1171500 -9.2613909 -9.2613909 0.16310766 0.066400493 0.44608051 -0.023158006 -9.2613909 0 1171600 -9.2613926 -9.2613926 0.32612143 0.32501608 0.50043782 0.15291039 -9.2613926 0 1171700 -9.261393 -9.261393 -0.022523282 -0.044539272 0.026551618 -0.049582193 -9.261393 0 1171800 -9.2613931 -9.2613931 -0.012828731 -0.043470631 -0.050054304 0.055038741 -9.2613931 0 1171900 -9.2613931 -9.2613931 -0.0084046103 0.012038824 -0.029844711 -0.0074079438 -9.2613931 0 1172000 -9.2613931 -9.2613931 -3.3763981e-06 0.00093079212 0.0048528888 -0.0057938101 -9.2613931 0 1172100 -9.2613931 -9.2613931 -0.0065189298 -0.0064799607 -0.0078641495 -0.0052126793 -9.2613931 0 1172200 -9.2613931 -9.2613931 -1.4978953e-05 -2.5280554e-05 -7.9993694e-05 6.0337389e-05 -9.2613931 0 1172231 -9.2613931 -9.2613931 8.9390116e-05 0.00014639509 0.0002015349 -7.9759637e-05 -9.2613931 0 Loop time of 2.18339 on 1 procs for 1042 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26108004917 -9.26139312762 -9.26139312762 Force two-norm initial, final = 0.0640287 7.19742e-07 Force max component initial, final = 0.0621579 5.34641e-07 Final line search alpha, max atom move = 1 5.34641e-07 Iterations, force evaluations = 1042 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.067 | 2.067 | 2.067 | 0.0 | 94.67 Neigh | 0.0068645 | 0.0068645 | 0.0068645 | 0.0 | 0.31 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 1.21 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.08204 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1172231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172231 -9.2657294 -9.2657294 -8.9844824 1.9495588 -2.328517 -26.574489 -9.2657294 0 1172300 -9.2661335 -9.2661335 0.38807114 1.137494 0.16226322 -0.13554384 -9.2661335 0 1172400 -9.2661543 -9.2661543 -0.1059712 -0.084001922 -0.19660573 -0.03730596 -9.2661543 0 1172500 -9.266155 -9.266155 -0.0071257052 -0.036963793 -0.0035316515 0.019118329 -9.266155 0 1172600 -9.2661551 -9.2661551 0.0024468852 0.0069964543 0.044287164 -0.043942962 -9.2661551 0 1172700 -9.2661551 -9.2661551 0.0035290101 -0.0073811657 -0.001841994 0.01981019 -9.2661551 0 1172800 -9.2661551 -9.2661551 -0.00017777242 -0.0015864916 -0.001894745 0.0029479194 -9.2661551 0 1172900 -9.2661551 -9.2661551 -0.0010267417 -0.0011545881 -0.0022923799 0.00036674286 -9.2661551 0 1172978 -9.2661551 -9.2661551 0.00010906711 -0.00010156959 0.00011362036 0.00031515057 -9.2661551 0 Loop time of 2.08754 on 1 procs for 747 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26572937105 -9.26615509451 -9.26615509451 Force two-norm initial, final = 0.0724894 1.1069e-06 Force max component initial, final = 0.0704952 8.36019e-07 Final line search alpha, max atom move = 1 8.36019e-07 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9792 | 1.9792 | 1.9792 | 0.0 | 94.81 Neigh | 0.0089886 | 0.0089886 | 0.0089886 | 0.0 | 0.43 Comm | 0.019995 | 0.019995 | 0.019995 | 0.0 | 0.96 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.07846 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 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 : 1172978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172978 -9.2709673 -9.2709673 -9.4471721 2.2007792 -2.0229953 -28.5193 -9.2709673 0 1173000 -9.2713888 -9.2713888 -0.35993186 -0.2143965 -0.74492696 -0.12047211 -9.2713888 0 1173100 -9.2714493 -9.2714493 -0.0043706665 -0.059509723 0.0092588194 0.037138904 -9.2714493 0 1173200 -9.2714494 -9.2714494 0.10852045 0.06803151 0.13631682 0.12121302 -9.2714494 0 1173300 -9.2714494 -9.2714494 -0.027104011 -0.012309705 -0.016744969 -0.052257359 -9.2714494 0 1173400 -9.2714494 -9.2714494 -0.0021622387 -0.0085641067 -0.01179364 0.013871031 -9.2714494 0 1173500 -9.2714494 -9.2714494 0.0044936951 0.015290996 0.0022989348 -0.0041088456 -9.2714494 0 1173600 -9.2714494 -9.2714494 -0.0076538216 -0.012017479 -0.0014785755 -0.0094654106 -9.2714494 0 1173700 -9.2714494 -9.2714494 0.0013025609 0.0040420111 0.0013707106 -0.0015050389 -9.2714494 0 1173800 -9.2714494 -9.2714494 -0.003684713 -0.0018319906 -0.0068557573 -0.0023663911 -9.2714494 0 1173900 -9.2714494 -9.2714494 0.0025814794 0.0010786017 0.0040821473 0.0025836892 -9.2714494 0 1174000 -9.2714494 -9.2714494 -0.00050096866 -6.0854132e-05 -0.00087318423 -0.00056886763 -9.2714494 0 1174032 -9.2714494 -9.2714494 -2.508638e-06 4.9962201e-05 -5.6995968e-05 -4.9214667e-07 -9.2714494 0 Loop time of 2.39514 on 1 procs for 1054 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2709672997 -9.2714494207 -9.2714494207 Force two-norm initial, final = 0.0777166 2.67398e-07 Force max component initial, final = 0.0756202 1.5107e-07 Final line search alpha, max atom move = 1 1.5107e-07 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2514 | 2.2514 | 2.2514 | 0.0 | 94.00 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 0.48 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 1.17 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.04 Other | | 0.1031 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 26 Dangerous builds = 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 : 1174032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174032 -9.2764195 -9.2764195 -9.9393085 1.1027214 -2.0363264 -28.88432 -9.2764195 0 1174100 -9.2769028 -9.2769028 1.002472 -0.25487743 0.57369261 2.6886008 -9.2769028 0 1174200 -9.2769125 -9.2769125 0.25915795 0.36540054 0.12810731 0.283966 -9.2769125 0 1174300 -9.2769152 -9.2769152 0.36905451 0.18145784 0.37050582 0.55519987 -9.2769152 0 1174400 -9.2769197 -9.2769197 -0.17012465 -0.17439657 0.10459062 -0.440568 -9.2769197 0 1174500 -9.2769221 -9.2769221 0.20294143 0.10378984 0.20615368 0.29888077 -9.2769221 0 1174600 -9.2769223 -9.2769223 0.021500867 0.0337872 0.0092079177 0.021507485 -9.2769223 0 1174700 -9.2769223 -9.2769223 0.023669365 0.02656986 0.040428099 0.0040101352 -9.2769223 0 1174800 -9.2769223 -9.2769223 -0.0020155384 -0.0010086948 -0.0010263607 -0.0040115598 -9.2769223 0 1174900 -9.2769223 -9.2769223 0.0010427464 0.0012182444 0.0012795989 0.00063039595 -9.2769223 0 1175000 -9.2769223 -9.2769223 -2.3962373e-05 -8.7324939e-05 -8.1171934e-05 9.6609752e-05 -9.2769223 0 1175092 -9.2769223 -9.2769223 1.4802024e-06 2.4761352e-06 5.5931102e-07 1.4051609e-06 -9.2769223 0 Loop time of 2.56248 on 1 procs for 1060 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27641951757 -9.2769222856 -9.2769222856 Force two-norm initial, final = 0.0785507 1.21858e-08 Force max component initial, final = 0.0765542 6.55902e-09 Final line search alpha, max atom move = 0.5 3.27951e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4308 | 2.4308 | 2.4308 | 0.0 | 94.86 Neigh | 0.007525 | 0.007525 | 0.007525 | 0.0 | 0.29 Comm | 0.029412 | 0.029412 | 0.029412 | 0.0 | 1.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.04 Other | | 0.09358 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1175092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175092 -9.2815932 -9.2815932 -9.2519565 1.5413982 -2.7256608 -26.571607 -9.2815932 0 1175100 -9.2818814 -9.2818814 0.97808398 0.95004212 0.98789873 0.9963111 -9.2818814 0 1175200 -9.2820126 -9.2820126 1.2380458 0.99100469 0.95866996 1.7644627 -9.2820126 0 1175300 -9.2820212 -9.2820212 0.74939364 0.6730115 0.57854884 0.99662059 -9.2820212 0 1175400 -9.2820225 -9.2820225 -0.1126377 -0.1333377 -0.11578226 -0.088793128 -9.2820225 0 1175500 -9.2820226 -9.2820226 -0.00031820901 -0.00038395298 0.0017574906 -0.0023281647 -9.2820226 0 1175600 -9.2820226 -9.2820226 0.019305632 0.0087863175 0.026570989 0.022559588 -9.2820226 0 1175700 -9.2820226 -9.2820226 3.8526257e-05 -0.0015707983 0.00071632155 0.00097005553 -9.2820226 0 1175800 -9.2820226 -9.2820226 0.0017891544 0.0029989944 0.00088531332 0.0014831554 -9.2820226 0 1175900 -9.2820226 -9.2820226 6.3182382e-05 3.6295042e-05 9.5445238e-05 5.7806866e-05 -9.2820226 0 1175952 -9.2820226 -9.2820226 -2.7150331e-06 -1.4643508e-06 -3.3203009e-06 -3.3604476e-06 -9.2820226 0 Loop time of 2.13619 on 1 procs for 860 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2815932398 -9.28202257576 -9.28202257576 Force two-norm initial, final = 0.0725255 1.69011e-08 Force max component initial, final = 0.0703931 8.90298e-09 Final line search alpha, max atom move = 1 8.90298e-09 Iterations, force evaluations = 860 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0207 | 2.0207 | 2.0207 | 0.0 | 94.60 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 0.63 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 1.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.04 Other | | 0.07634 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1175952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175952 -9.2857919 -9.2857919 -7.3775337 -0.023679478 -1.3445779 -20.764344 -9.2857919 0 1176000 -9.2860411 -9.2860411 -0.67321057 -0.55073628 -0.5584928 -0.91040264 -9.2860411 0 1176100 -9.2860509 -9.2860509 -0.10170997 0.0056079736 -0.21917173 -0.091566156 -9.2860509 0 1176200 -9.286051 -9.286051 -0.0043147804 0.013321545 -0.0065562404 -0.019709646 -9.286051 0 1176300 -9.286051 -9.286051 -1.0389427e-05 -0.0005764264 0.00071806607 -0.00017280795 -9.286051 0 1176400 -9.286051 -9.286051 -8.2855612e-05 -0.000270478 -0.0002223875 0.00024429867 -9.286051 0 1176500 -9.286051 -9.286051 1.967144e-06 -1.3938328e-07 1.9898441e-06 4.0509712e-06 -9.286051 0 1176543 -9.286051 -9.286051 2.3416437e-08 1.5145506e-08 1.1414674e-08 4.3689131e-08 -9.286051 0 Loop time of 1.37154 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28579191716 -9.28605102646 -9.28605102646 Force two-norm initial, final = 0.0564152 2.43314e-10 Force max component initial, final = 0.0549865 1.157e-10 Final line search alpha, max atom move = 1 1.157e-10 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 94.47 Neigh | 0.0062311 | 0.0062311 | 0.0062311 | 0.0 | 0.45 Comm | 0.016494 | 0.016494 | 0.016494 | 0.0 | 1.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.05236 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1176543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176543 -9.2880599 -9.2880599 -3.7125737 -0.14356476 -0.30784945 -10.686307 -9.2880599 0 1176600 -9.2881251 -9.2881251 0.058647285 -0.0034341779 0.34634717 -0.16697114 -9.2881251 0 1176700 -9.2881266 -9.2881266 -0.06486399 -0.11307548 0.0059157757 -0.087432266 -9.2881266 0 1176800 -9.2881266 -9.2881266 0.043090451 0.041324106 0.025204445 0.062742801 -9.2881266 0 1176900 -9.2881266 -9.2881266 -0.005859533 -0.0062773287 -0.0063828678 -0.0049184024 -9.2881266 0 1177000 -9.2881266 -9.2881266 2.6821629e-06 -1.653595e-05 -2.4201544e-05 4.8783982e-05 -9.2881266 0 1177077 -9.2881266 -9.2881266 4.0246344e-07 2.8344164e-07 1.6289902e-07 7.6104964e-07 -9.2881266 0 Loop time of 1.42625 on 1 procs for 534 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28805987468 -9.28812662726 -9.28812662726 Force two-norm initial, final = 0.0289919 2.56557e-09 Force max component initial, final = 0.02829 2.01481e-09 Final line search alpha, max atom move = 1 2.01481e-09 Iterations, force evaluations = 534 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 93.64 Neigh | 0.0044544 | 0.0044544 | 0.0044544 | 0.0 | 0.31 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 1.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.04 Other | | 0.07098 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1177077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177077 -9.2877449 -9.2877449 1.0408075 -0.28758672 1.0244843 2.3855248 -9.2877449 0 1177100 -9.287748 -9.287748 -0.31805027 -0.34300202 -0.57020633 -0.040942449 -9.287748 0 1177200 -9.2877482 -9.2877482 0.0040940249 -4.9313199e-05 -0.0021009937 0.014432382 -9.2877482 0 1177300 -9.2877482 -9.2877482 -0.0039068486 -0.0085247634 -0.0068550177 0.0036592353 -9.2877482 0 1177400 -9.2877482 -9.2877482 -0.00027900286 -9.5555852e-06 -8.8243577e-06 -0.00081862862 -9.2877482 0 1177483 -9.2877482 -9.2877482 6.4360801e-05 2.2317431e-06 0.00011775566 7.3095002e-05 -9.2877482 0 Loop time of 0.975906 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 = -9.28774488735 -9.2877481899 -9.2877481899 Force two-norm initial, final = 0.00706067 3.75386e-07 Force max component initial, final = 0.00631432 3.11695e-07 Final line search alpha, max atom move = 1 3.11695e-07 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92609 | 0.92609 | 0.92609 | 0.0 | 94.90 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.08 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 1.17 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.0372 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177483 -9.2849834 -9.2849834 5.1762355 -1.9053752 2.1388322 15.295249 -9.2849834 0 1177500 -9.2850908 -9.2850908 -0.064086993 -0.14137261 0.21295649 -0.26384486 -9.2850908 0 1177600 -9.2851089 -9.2851089 0.01512563 0.031516895 0.056434709 -0.042574715 -9.2851089 0 1177700 -9.285109 -9.285109 0.043451188 0.050047208 0.024355342 0.055951013 -9.285109 0 1177800 -9.285109 -9.285109 0.0018803666 -0.028169864 0.01334196 0.020469003 -9.285109 0 1177900 -9.285109 -9.285109 0.0012012687 -0.0019466592 -0.0012802736 0.006830739 -9.285109 0 1178000 -9.285109 -9.285109 -0.00015704021 -0.0029759593 -0.00031717529 0.002822014 -9.285109 0 1178100 -9.285109 -9.285109 2.2904853e-05 -0.00013575352 2.1435757e-05 0.00018303232 -9.285109 0 1178181 -9.285109 -9.285109 1.492069e-06 1.2164611e-06 6.4874633e-07 2.6109994e-06 -9.285109 0 Loop time of 2.0661 on 1 procs for 698 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28498340863 -9.28510901559 -9.28510901559 Force two-norm initial, final = 0.0421763 7.89311e-09 Force max component initial, final = 0.040487 6.91104e-09 Final line search alpha, max atom move = 1 6.91104e-09 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 94.55 Neigh | 0.0049865 | 0.0049865 | 0.0049865 | 0.0 | 0.24 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 0.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.08795 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1178181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178181 -9.2805426 -9.2805426 8.5524983 -2.5821162 2.9947496 25.244861 -9.2805426 0 1178200 -9.2808267 -9.2808267 -0.45002169 5.3415703 -3.2928071 -3.3988282 -9.2808267 0 1178300 -9.280867 -9.280867 -0.31483784 -0.16374735 -0.50810918 -0.272657 -9.280867 0 1178400 -9.2808673 -9.2808673 -0.0096660147 -0.0042366587 -0.020388531 -0.0043728538 -9.2808673 0 1178500 -9.2808674 -9.2808674 -0.041180486 -0.013948998 -0.10123566 -0.0083568009 -9.2808674 0 1178600 -9.2808674 -9.2808674 0.0001342622 -0.0029160413 6.6499619e-05 0.0032523283 -9.2808674 0 1178700 -9.2808674 -9.2808674 0.00013345706 -5.3308299e-05 8.6052819e-05 0.00036762665 -9.2808674 0 1178800 -9.2808674 -9.2808674 4.7571931e-06 2.2623432e-05 -3.0481954e-05 2.2130102e-05 -9.2808674 0 1178804 -9.2808674 -9.2808674 7.4484157e-07 1.0594467e-05 -1.8308561e-05 9.9486194e-06 -9.2808674 0 Loop time of 1.33097 on 1 procs for 623 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 = -9.28054255717 -9.28086738629 -9.28086738629 Force two-norm initial, final = 0.0692636 6.27278e-08 Force max component initial, final = 0.0668367 4.84842e-08 Final line search alpha, max atom move = 1 4.84842e-08 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 94.58 Neigh | 0.0062144 | 0.0062144 | 0.0062144 | 0.0 | 0.47 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 1.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.04 Other | | 0.04939 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1178804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178804 -9.2753861 -9.2753861 10.333574 -3.0261938 3.36946 30.657457 -9.2753861 0 1178900 -9.2758395 -9.2758395 -0.60004033 -0.56895976 -0.26750952 -0.96365172 -9.2758395 0 1179000 -9.2758444 -9.2758444 -0.36858113 -0.18498163 -0.49587198 -0.42488978 -9.2758444 0 1179100 -9.2758463 -9.2758463 0.24844137 -0.073456311 0.46389177 0.35488865 -9.2758463 0 1179200 -9.2758474 -9.2758474 -0.0077063115 -0.0095926171 -0.0023985104 -0.011127807 -9.2758474 0 1179300 -9.2758475 -9.2758475 0.00021440114 -0.0004173072 4.6929149e-05 0.0010135815 -9.2758475 0 1179400 -9.2758475 -9.2758475 9.0983614e-05 0.00023124669 -3.3827943e-06 4.5086949e-05 -9.2758475 0 1179418 -9.2758475 -9.2758475 1.7451718e-05 -4.7702871e-05 1.885145e-05 8.1206576e-05 -9.2758475 0 Loop time of 1.3418 on 1 procs for 614 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 = -9.27538613387 -9.27584746245 -9.27584746245 Force two-norm initial, final = 0.0839948 5.7723e-07 Force max component initial, final = 0.0811924 2.15051e-07 Final line search alpha, max atom move = 1 2.15051e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 94.51 Neigh | 0.0066063 | 0.0066063 | 0.0066063 | 0.0 | 0.49 Comm | 0.016131 | 0.016131 | 0.016131 | 0.0 | 1.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.04 Other | | 0.05023 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1179418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179418 -9.2702553 -9.2702553 10.985751 -2.4495758 3.3496096 32.05722 -9.2702553 0 1179500 -9.2707425 -9.2707425 -0.24594182 -0.20382622 0.51682169 -1.0508209 -9.2707425 0 1179600 -9.2707479 -9.2707479 0.23045298 0.30943494 0.18813151 0.1937925 -9.2707479 0 1179700 -9.2707481 -9.2707481 0.11815279 0.093269906 0.12154275 0.1396457 -9.2707481 0 1179800 -9.2707482 -9.2707482 0.1059036 0.081344643 0.071887957 0.1644782 -9.2707482 0 1179900 -9.2707482 -9.2707482 0.0066898926 -0.019398336 0.018552301 0.020915713 -9.2707482 0 1180000 -9.2707482 -9.2707482 -0.013158073 -0.0069341837 0.0076346297 -0.040174665 -9.2707482 0 1180100 -9.2707483 -9.2707483 0.0091872639 0.0093995038 0.008299689 0.0098625988 -9.2707483 0 1180200 -9.2707483 -9.2707483 0.0014463275 0.0016859816 0.0017341647 0.00091883604 -9.2707483 0 1180300 -9.2707483 -9.2707483 -3.5756286e-05 -6.7574494e-05 -7.2480337e-05 3.2785974e-05 -9.2707483 0 1180319 -9.2707483 -9.2707483 -3.1112274e-07 2.9816291e-05 3.3809757e-05 -6.4559416e-05 -9.2707483 0 Loop time of 1.87371 on 1 procs for 901 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2702553246 -9.27074826508 -9.27074826508 Force two-norm initial, final = 0.0876087 4.76596e-07 Force max component initial, final = 0.0849323 1.71038e-07 Final line search alpha, max atom move = 1 1.71038e-07 Iterations, force evaluations = 901 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7677 | 1.7677 | 1.7677 | 0.0 | 94.34 Neigh | 0.0085557 | 0.0085557 | 0.0085557 | 0.0 | 0.46 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 1.25 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.07306 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1180319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180319 -9.2655426 -9.2655426 10.045709 -3.1857311 3.0338976 30.28896 -9.2655426 0 1180400 -9.2659711 -9.2659711 0.27130233 -0.36288502 0.90822489 0.26856712 -9.2659711 0 1180500 -9.2659785 -9.2659785 -0.088981218 -0.086378176 -0.072880698 -0.10768478 -9.2659785 0 1180600 -9.2659785 -9.2659785 -0.0044427014 -0.011469181 -0.0050487565 0.0031898331 -9.2659785 0 1180700 -9.2659785 -9.2659785 -0.013114024 -0.00038645102 -0.026562682 -0.012392938 -9.2659785 0 1180800 -9.2659785 -9.2659785 -0.00080084259 -0.0035739426 0.00063188531 0.00053952951 -9.2659785 0 1180900 -9.2659785 -9.2659785 2.6919696e-05 0.00014105994 -0.00011567315 5.5372298e-05 -9.2659785 0 1180935 -9.2659785 -9.2659785 -2.7404592e-05 -6.980209e-05 1.8984782e-05 -3.1396467e-05 -9.2659785 0 Loop time of 1.3337 on 1 procs for 616 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26554258427 -9.26597853351 -9.26597853351 Force two-norm initial, final = 0.0829363 2.44837e-07 Force max component initial, final = 0.0802822 1.85104e-07 Final line search alpha, max atom move = 1 1.85104e-07 Iterations, force evaluations = 616 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 94.08 Neigh | 0.0091066 | 0.0091066 | 0.0091066 | 0.0 | 0.68 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 1.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.04 Other | | 0.05259 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1180935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180935 -9.2614447 -9.2614447 8.8608238 -3.1585478 2.812249 26.92877 -9.2614447 0 1181000 -9.2617808 -9.2617808 -0.30426305 -0.9737013 -0.29334977 0.35426191 -9.2617808 0 1181100 -9.2617883 -9.2617883 -0.03927219 0.25598944 -0.35842543 -0.015380578 -9.2617883 0 1181200 -9.2617886 -9.2617886 0.088549883 0.090924551 0.091717071 0.083008026 -9.2617886 0 1181300 -9.2617887 -9.2617887 -0.068217458 -0.055324156 -0.037637655 -0.11169056 -9.2617887 0 1181400 -9.2617887 -9.2617887 0.00048002193 0.00047604349 -0.00041650103 0.0013805233 -9.2617887 0 1181500 -9.2617887 -9.2617887 6.3644988e-05 6.0892352e-05 2.5324114e-05 0.0001047185 -9.2617887 0 1181600 -9.2617887 -9.2617887 4.1250593e-07 5.919467e-07 2.2190573e-08 6.2338054e-07 -9.2617887 0 1181641 -9.2617887 -9.2617887 6.1642807e-10 -2.4022256e-09 3.3383785e-09 9.1313134e-10 -9.2617887 0 Loop time of 1.58001 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26144468675 -9.26178871429 -9.26178871429 Force two-norm initial, final = 0.0738519 8.69656e-11 Force max component initial, final = 0.0714044 2.15053e-11 Final line search alpha, max atom move = 0.5 1.07526e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 94.02 Neigh | 0.0058761 | 0.0058761 | 0.0058761 | 0.0 | 0.37 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 1.14 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.06994 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181641 -9.2580575 -9.2580575 8.6394652 -2.0042783 3.4857442 24.43693 -9.2580575 0 1181700 -9.2583164 -9.2583164 -0.099992779 -0.10502331 -0.095765743 -0.099189288 -9.2583164 0 1181800 -9.2583234 -9.2583234 -0.019133469 0.0045964441 -0.048126238 -0.013870613 -9.2583234 0 1181900 -9.2583235 -9.2583235 -0.011701472 -0.057985375 0.0091089702 0.013771988 -9.2583235 0 1182000 -9.2583235 -9.2583235 -0.0032648084 -0.0030512859 -0.0054827528 -0.0012603864 -9.2583235 0 1182100 -9.2583235 -9.2583235 -0.00019083087 6.6032322e-05 0.000200406 -0.00083893093 -9.2583235 0 1182200 -9.2583235 -9.2583235 0.00018415453 0.000154969 0.00029639978 0.00010109479 -9.2583235 0 1182217 -9.2583235 -9.2583235 2.0145394e-05 8.4477069e-06 2.2591494e-05 2.939698e-05 -9.2583235 0 Loop time of 1.46488 on 1 procs for 576 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25805753914 -9.25832351019 -9.25832351019 Force two-norm initial, final = 0.0669437 1.01412e-07 Force max component initial, final = 0.0648206 7.7978e-08 Final line search alpha, max atom move = 1 7.7978e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 93.45 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 0.37 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 1.03 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.07468 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182217 -9.2554552 -9.2554552 5.7741308 -2.0579863 1.5947645 17.785614 -9.2554552 0 1182300 -9.2556081 -9.2556081 -0.27218249 -0.096494669 -0.25961747 -0.46043533 -9.2556081 0 1182400 -9.2556084 -9.2556084 0.064672847 0.031752238 0.12527166 0.036994647 -9.2556084 0 1182500 -9.2556085 -9.2556085 -0.047922405 -0.039035811 -0.08576243 -0.018968974 -9.2556085 0 1182600 -9.2556085 -9.2556085 0.022681759 0.025868969 0.026603885 0.015572425 -9.2556085 0 1182700 -9.2556085 -9.2556085 -0.0043872421 -0.0012329258 -0.00093657434 -0.010992226 -9.2556085 0 1182787 -9.2556085 -9.2556085 -8.8035837e-05 0.0001837267 0.00021716267 -0.00066499688 -9.2556085 0 Loop time of 1.27166 on 1 procs for 570 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25545523075 -9.2556084654 -9.2556084654 Force two-norm initial, final = 0.0487034 2.27825e-06 Force max component initial, final = 0.0471945 1.76457e-06 Final line search alpha, max atom move = 1 1.76457e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2072 | 1.2072 | 1.2072 | 0.0 | 94.93 Neigh | 0.0053382 | 0.0053382 | 0.0053382 | 0.0 | 0.42 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 1.13 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.04421 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1182787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182787 -9.253536 -9.253536 3.57803 -1.9897208 0.6573377 12.066473 -9.253536 0 1182800 -9.2535982 -9.2535982 0.067296392 -0.22033453 0.0012438468 0.42097986 -9.2535982 0 1182900 -9.2536132 -9.2536132 -0.0776959 0.0076708479 -0.22319465 -0.017563898 -9.2536132 0 1183000 -9.2536136 -9.2536136 0.10428368 0.046182251 0.15821153 0.10845726 -9.2536136 0 1183100 -9.2536137 -9.2536137 0.016403681 0.037845255 0.0013612044 0.010004582 -9.2536137 0 1183200 -9.2536137 -9.2536137 0.0029377116 0.0016552268 -0.013664966 0.020822874 -9.2536137 0 1183300 -9.2536137 -9.2536137 -0.0020383201 -0.0022256086 -0.0058136294 0.0019242775 -9.2536137 0 1183400 -9.2536137 -9.2536137 -0.0033717696 -0.0028174298 -0.00302899 -0.0042688889 -9.2536137 0 1183500 -9.2536137 -9.2536137 -1.7707968e-05 -2.5546597e-05 -1.7625256e-05 -9.9520506e-06 -9.2536137 0 1183501 -9.2536137 -9.2536137 -1.7707968e-05 -2.5546597e-05 -1.7625256e-05 -9.9520506e-06 -9.2536137 0 Loop time of 1.84738 on 1 procs for 714 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25353599588 -9.25361373662 -9.25361373662 Force two-norm initial, final = 0.0332531 1.68681e-07 Force max component initial, final = 0.0320267 6.78198e-08 Final line search alpha, max atom move = 0.5 3.39099e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7393 | 1.7393 | 1.7393 | 0.0 | 94.15 Neigh | 0.0039847 | 0.0039847 | 0.0039847 | 0.0 | 0.22 Comm | 0.035021 | 0.035021 | 0.035021 | 0.0 | 1.90 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.04 Other | | 0.06818 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183501 -9.2523361 -9.2523361 2.0062175 -1.4239558 0.20661638 7.235992 -9.2523361 0 1183600 -9.2523652 -9.2523652 0.11649379 -0.098721315 0.21249782 0.23570485 -9.2523652 0 1183700 -9.2523653 -9.2523653 0.033442578 0.051960014 0.013005265 0.035362456 -9.2523653 0 1183800 -9.2523654 -9.2523654 -0.0093012907 -0.0029278102 -0.018549219 -0.0064268434 -9.2523654 0 1183900 -9.2523655 -9.2523655 -0.0042161356 -0.00096547317 -0.0075929965 -0.0040899371 -9.2523655 0 1184000 -9.2523655 -9.2523655 -0.00034892589 -0.0010972396 0.00028437131 -0.00023390938 -9.2523655 0 1184100 -9.2523655 -9.2523655 -1.5903035e-05 7.0751252e-05 -5.3209227e-06 -0.00011313943 -9.2523655 0 1184200 -9.2523655 -9.2523655 -4.4741666e-07 -5.2443638e-07 -1.1711149e-06 3.533013e-07 -9.2523655 0 1184207 -9.2523655 -9.2523655 -1.0854333e-11 -1.9032577e-08 1.5949079e-08 3.0509349e-09 -9.2523655 0 Loop time of 1.8685 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25233610726 -9.25236545734 -9.25236545734 Force two-norm initial, final = 0.0200616 5.62775e-10 Force max component initial, final = 0.0192093 1.422e-10 Final line search alpha, max atom move = 0.5 7.10998e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.775 | 1.775 | 1.775 | 0.0 | 95.00 Neigh | 0.0027628 | 0.0027628 | 0.0027628 | 0.0 | 0.15 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 1.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.06887 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184207 -9.2518246 -9.2518246 1.1170808 -0.39661738 0.28424618 3.4636136 -9.2518246 0 1184300 -9.2518307 -9.2518307 0.013321023 0.015589854 0.01152114 0.012852075 -9.2518307 0 1184400 -9.2518307 -9.2518307 -0.014757093 -0.018390101 -0.0049044696 -0.020976707 -9.2518307 0 1184436 -9.2518307 -9.2518307 -7.8001491e-05 0.00069492337 -0.0001276266 -0.00080130124 -9.2518307 0 Loop time of 0.866367 on 1 procs for 229 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25182459592 -9.25183066827 -9.25183066827 Force two-norm initial, final = 0.00947831 3.0905e-06 Force max component initial, final = 0.00919573 2.12741e-06 Final line search alpha, max atom move = 1 2.12741e-06 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78943 | 0.78943 | 0.78943 | 0.0 | 91.12 Neigh | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.24 Comm | 0.0064337 | 0.0064337 | 0.0064337 | 0.0 | 0.74 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.00 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Other | | 0.06813 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184436 -9.2520036 -9.2520036 -0.36246194 0.16334453 -0.1109976 -1.1397327 -9.2520036 0 1184500 -9.2520043 -9.2520043 0.0091454589 0.0075685801 0.013980849 0.0058869475 -9.2520043 0 1184600 -9.2520043 -9.2520043 0.00018675427 0.00016652667 -0.00023115989 0.00062489602 -9.2520043 0 1184700 -9.2520043 -9.2520043 2.88468e-05 5.3267174e-05 7.0768075e-05 -3.7494851e-05 -9.2520043 0 1184800 -9.2520043 -9.2520043 1.8476182e-06 3.4421084e-06 -9.4663214e-07 3.0473784e-06 -9.2520043 0 1184801 -9.2520043 -9.2520043 1.8476182e-06 3.4421084e-06 -9.4663214e-07 3.0473784e-06 -9.2520043 0 Loop time of 1.37545 on 1 procs for 365 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 = -9.25200362104 -9.25200428739 -9.25200428739 Force two-norm initial, final = 0.00313327 9.12933e-08 Force max component initial, final = 0.00302609 1.75524e-08 Final line search alpha, max atom move = 0.5 8.77619e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 0.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.03 Other | | 0.05117 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184801 -9.2528709 -9.2528709 -1.8032702 0.70044308 -0.49479958 -5.6154541 -9.2528709 0 1184900 -9.2528874 -9.2528874 0.0037202729 0.015354466 0.0059580394 -0.010151686 -9.2528874 0 1185000 -9.2528875 -9.2528875 0.00098724326 0.0084962075 0.00074269219 -0.0062771699 -9.2528875 0 1185100 -9.2528875 -9.2528875 -0.00050196695 0.010017768 -0.0028141036 -0.0087095652 -9.2528875 0 1185200 -9.2528875 -9.2528875 0.0057500646 -0.00059107764 0.0024170538 0.015424218 -9.2528875 0 1185300 -9.2528875 -9.2528875 0.0005188597 0.00086974469 0.00065836961 2.8464793e-05 -9.2528875 0 1185370 -9.2528875 -9.2528875 9.5336134e-05 0.00012803915 0.00017835815 -2.0388898e-05 -9.2528875 0 Loop time of 1.71948 on 1 procs for 569 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 = -9.25287093782 -9.25288745732 -9.25288745732 Force two-norm initial, final = 0.0153912 1.0868e-06 Force max component initial, final = 0.0149093 4.73511e-07 Final line search alpha, max atom move = 1 4.73511e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 93.47 Neigh | 0.006041 | 0.006041 | 0.006041 | 0.0 | 0.35 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 0.91 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.03 Other | | 0.08988 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185370 -9.2544327 -9.2544327 -3.2055808 1.2059732 -0.87141223 -9.9513035 -9.2544327 0 1185400 -9.2544788 -9.2544788 -0.62482744 -1.1413806 -0.59379781 -0.13930388 -9.2544788 0 1185500 -9.2544842 -9.2544842 0.43260113 0.28179431 0.58669886 0.42931022 -9.2544842 0 1185600 -9.2544854 -9.2544854 -0.045630362 -0.16764505 0.20227805 -0.17152408 -9.2544854 0 1185700 -9.2544856 -9.2544856 -0.072351184 -0.11293482 -0.040127813 -0.063990919 -9.2544856 0 1185800 -9.2544856 -9.2544856 -0.00080798613 -0.0018218874 -0.0033665154 0.0027644445 -9.2544856 0 1185900 -9.2544856 -9.2544856 -4.2569553e-05 -0.00032990451 9.4275564e-05 0.00010792029 -9.2544856 0 1186000 -9.2544856 -9.2544856 -7.676278e-06 9.7444782e-06 7.1385419e-06 -3.9911854e-05 -9.2544856 0 1186047 -9.2544856 -9.2544856 5.2735305e-07 9.2876519e-07 2.7814748e-06 -2.1281808e-06 -9.2544856 0 Loop time of 2.51727 on 1 procs for 677 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 = -9.25443271447 -9.25448562852 -9.25448562852 Force two-norm initial, final = 0.0272631 9.6351e-09 Force max component initial, final = 0.0264189 7.38326e-09 Final line search alpha, max atom move = 1 7.38326e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3808 | 2.3808 | 2.3808 | 0.0 | 94.58 Neigh | 0.0032141 | 0.0032141 | 0.0032141 | 0.0 | 0.13 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 1.37 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.03 Other | | 0.09806 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186047 -9.256696 -9.256696 -4.563505 1.6676452 -1.2437005 -14.11446 -9.256696 0 1186100 -9.256804 -9.256804 0.64691965 0.18576768 0.12000665 1.6349846 -9.256804 0 1186200 -9.2568071 -9.2568071 -0.14921182 -0.15411564 -0.15563465 -0.13788517 -9.2568071 0 1186300 -9.2568073 -9.2568073 0.053073494 0.09735576 0.10672011 -0.044855388 -9.2568073 0 1186400 -9.2568073 -9.2568073 0.0026073404 0.0031204991 0.0039621144 0.00073940763 -9.2568073 0 1186500 -9.2568074 -9.2568074 -0.0028051753 -0.01662416 -0.0029512582 0.011159892 -9.2568074 0 1186568 -9.2568074 -9.2568074 1.6100486e-05 1.5556458e-05 -0.00010954178 0.00014228678 -9.2568074 0 Loop time of 1.78007 on 1 procs for 521 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25669603054 -9.2568073604 -9.2568073604 Force two-norm initial, final = 0.0386578 7.11309e-07 Force max component initial, final = 0.0374655 3.77685e-07 Final line search alpha, max atom move = 1 3.77685e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 93.50 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 1.60 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 0.92 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.07033 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186568 -9.2596905 -9.2596905 -5.263968 2.8559487 -1.4475017 -17.200351 -9.2596905 0 1186600 -9.259848 -9.259848 0.77119411 0.13293326 2.4567949 -0.27614585 -9.259848 0 1186700 -9.2598631 -9.2598631 -0.084632859 -0.1785994 0.18259055 -0.25788972 -9.2598631 0 1186800 -9.2598633 -9.2598633 -0.0058806157 0.02445718 -0.024348609 -0.017750418 -9.2598633 0 1186900 -9.2598633 -9.2598633 -0.0070681101 -0.030131841 -0.0039372062 0.012864717 -9.2598633 0 1186985 -9.2598633 -9.2598633 -0.00044884311 -0.00022765944 -0.00011896839 -0.00099990151 -9.2598633 0 Loop time of 1.04799 on 1 procs for 417 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25969053633 -9.2598632895 -9.2598632895 Force two-norm initial, final = 0.0474691 3.14119e-06 Force max component initial, final = 0.0456456 2.65356e-06 Final line search alpha, max atom move = 1 2.65356e-06 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97722 | 0.97722 | 0.97722 | 0.0 | 93.25 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.03 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.14 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.04 Other | | 0.03706 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186985 -9.2633815 -9.2633815 -6.7750662 2.9466988 -1.7418412 -21.530056 -9.2633815 0 1187000 -9.2636011 -9.2636011 0.0086225045 -7.5415616 4.1143041 3.453125 -9.2636011 0 1187100 -9.2636443 -9.2636443 0.023346144 -0.19893171 0.24296211 0.02600803 -9.2636443 0 1187200 -9.2636449 -9.2636449 -0.0067192931 -0.013643234 0.0042563338 -0.010770979 -9.2636449 0 1187300 -9.263645 -9.263645 -0.0017557727 0.0026784413 -0.0028158105 -0.0051299488 -9.263645 0 1187400 -9.263645 -9.263645 -0.0001791687 -0.00016322629 -0.00010660578 -0.00026767404 -9.263645 0 1187500 -9.263645 -9.263645 -1.5587789e-06 -9.3437632e-06 -8.3178896e-06 1.2985316e-05 -9.263645 0 1187542 -9.263645 -9.263645 1.6229722e-05 2.3473964e-05 2.4537512e-05 6.7769082e-07 -9.263645 0 Loop time of 1.29245 on 1 procs for 557 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26338150403 -9.2636449732 -9.2636449732 Force two-norm initial, final = 0.0590638 9.05775e-08 Force max component initial, final = 0.0571207 6.50808e-08 Final line search alpha, max atom move = 1 6.50808e-08 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 94.53 Neigh | 0.0060647 | 0.0060647 | 0.0060647 | 0.0 | 0.47 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 1.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.04 Other | | 0.04861 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1187542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187542 -9.267735 -9.267735 -8.4290636 2.2300015 -2.8133064 -24.703886 -9.267735 0 1187600 -9.2680779 -9.2680779 0.21360168 1.2974324 0.7778507 -1.434478 -9.2680779 0 1187700 -9.2680899 -9.2680899 -0.071496073 -0.096315578 -0.043740311 -0.074432331 -9.2680899 0 1187800 -9.2680901 -9.2680901 -0.020194539 -0.010545083 -0.040980263 -0.0090582717 -9.2680901 0 1187900 -9.2680901 -9.2680901 0.00035033456 0.0058506002 -0.0058683951 0.0010687986 -9.2680901 0 1188000 -9.2680901 -9.2680901 0.00017646665 0.0026806529 -0.00028165356 -0.0018695994 -9.2680901 0 1188049 -9.2680901 -9.2680901 0.00051878679 -3.578969e-05 0.0015652637 2.6886393e-05 -9.2680901 0 Loop time of 1.16714 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26773503682 -9.26809009879 -9.26809009879 Force two-norm initial, final = 0.067644 4.1742e-06 Force max component initial, final = 0.0655197 4.14987e-06 Final line search alpha, max atom move = 1 4.14987e-06 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 94.13 Neigh | 0.0081942 | 0.0081942 | 0.0081942 | 0.0 | 0.70 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 1.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.04527 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1188049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188049 -9.2726342 -9.2726342 -9.1786775 2.6218819 -3.3939389 -26.763975 -9.2726342 0 1188100 -9.2730421 -9.2730421 0.31782281 0.84354986 -1.5920211 1.7019396 -9.2730421 0 1188200 -9.2730569 -9.2730569 -0.0016730989 0.0016297055 0.005701181 -0.012350183 -9.2730569 0 1188300 -9.273057 -9.273057 -0.0035833462 -0.0060370536 -0.015135676 0.01042269 -9.273057 0 1188400 -9.273057 -9.273057 -0.0014936665 -0.0057927075 -0.0010377634 0.0023494715 -9.273057 0 1188500 -9.273057 -9.273057 -0.00095594448 -0.0041409334 -0.0031863573 0.0044594572 -9.273057 0 1188592 -9.273057 -9.273057 8.3029072e-05 3.9823958e-05 -5.0068988e-05 0.00025933225 -9.273057 0 Loop time of 1.25486 on 1 procs for 543 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 = -9.2726342167 -9.27305697574 -9.27305697574 Force two-norm initial, final = 0.0734397 7.42913e-07 Force max component initial, final = 0.0709539 6.87538e-07 Final line search alpha, max atom move = 1 6.87538e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 94.29 Neigh | 0.0094678 | 0.0094678 | 0.0094678 | 0.0 | 0.75 Comm | 0.015109 | 0.015109 | 0.015109 | 0.0 | 1.20 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.04 Other | | 0.04653 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 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 : 1188592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188592 -9.2777393 -9.2777393 -9.3343062 1.8143095 -2.79745 -27.019778 -9.2777393 0 1188600 -9.2780332 -9.2780332 1.0174762 1.0284352 1.0589844 0.96500901 -9.2780332 0 1188700 -9.2781715 -9.2781715 -0.93243407 -0.28717491 -1.2876956 -1.2224317 -9.2781715 0 1188800 -9.2781767 -9.2781767 0.11695054 0.087532218 0.1007366 0.1625828 -9.2781767 0 1188900 -9.2781769 -9.2781769 0.045294184 0.1318467 0.084892803 -0.080856948 -9.2781769 0 1189000 -9.278177 -9.278177 -0.022495974 -0.0077532993 -0.011295028 -0.048439594 -9.278177 0 1189100 -9.278177 -9.278177 -0.00090328085 0.0010759544 -0.0008785416 -0.0029072553 -9.278177 0 1189176 -9.278177 -9.278177 -8.6287971e-05 -0.00010569981 6.2593157e-06 -0.00015942341 -9.278177 0 Loop time of 1.35795 on 1 procs for 584 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 = -9.27773927019 -9.27817698244 -9.27817698244 Force two-norm initial, final = 0.0737874 5.73867e-07 Force max component initial, final = 0.071602 4.2249e-07 Final line search alpha, max atom move = 1 4.2249e-07 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 94.38 Neigh | 0.008419 | 0.008419 | 0.008419 | 0.0 | 0.62 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 1.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.04 Other | | 0.05088 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1189176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189176 -9.2825309 -9.2825309 -8.2917234 2.3871652 -2.7059401 -24.556395 -9.2825309 0 1189200 -9.2828613 -9.2828613 0.42854339 0.4681215 0.3859217 0.43158697 -9.2828613 0 1189300 -9.2828949 -9.2828949 -0.13006971 -0.31981538 -0.13635094 0.065957192 -9.2828949 0 1189400 -9.2828953 -9.2828953 0.14175327 0.16165753 0.27971725 -0.016114974 -9.2828953 0 1189500 -9.2828957 -9.2828957 -0.015576926 0.051521166 0.034740702 -0.13299265 -9.2828957 0 1189600 -9.282896 -9.282896 0.017133732 -0.011968147 0.044453269 0.018916072 -9.282896 0 1189700 -9.282896 -9.282896 -0.0013404262 -0.025446732 0.0027088008 0.018716652 -9.282896 0 1189800 -9.282896 -9.282896 -0.0023796615 -0.0011463464 -0.003768625 -0.002224013 -9.282896 0 1189900 -9.282896 -9.282896 1.1091037e-05 4.3993685e-05 -6.0819235e-05 5.0098662e-05 -9.282896 0 1189975 -9.282896 -9.282896 -1.9312209e-06 1.3251465e-05 4.838201e-07 -1.9528948e-05 -9.282896 0 Loop time of 1.78428 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.28253087263 -9.28289599178 -9.28289599178 Force two-norm initial, final = 0.0672704 4.89185e-07 Force max component initial, final = 0.0650471 1.09736e-07 Final line search alpha, max atom move = 0.5 5.48679e-08 Iterations, force evaluations = 799 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6854 | 1.6854 | 1.6854 | 0.0 | 94.46 Neigh | 0.0070605 | 0.0070605 | 0.0070605 | 0.0 | 0.40 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 1.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.04 Other | | 0.06905 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1189975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189975 -9.2862652 -9.2862652 -6.3247018 2.1135275 -2.4493355 -18.638298 -9.2862652 0 1190000 -9.2864525 -9.2864525 -1.1963225 -0.9741793 -1.7700282 -0.84475996 -9.2864525 0 1190100 -9.2864742 -9.2864742 0.028273474 0.036049032 0.037438522 0.011332867 -9.2864742 0 1190200 -9.2864742 -9.2864742 -0.00096352792 0.063558223 0.050544668 -0.11699347 -9.2864742 0 1190300 -9.2864743 -9.2864743 -0.0094589532 -0.011544694 -0.013513403 -0.0033187626 -9.2864743 0 1190400 -9.2864743 -9.2864743 0.00086492166 0.0012680704 0.00090246258 0.00042423199 -9.2864743 0 1190500 -9.2864743 -9.2864743 -7.7417833e-05 -0.00033873714 -2.5422496e-06 0.00010902589 -9.2864743 0 1190551 -9.2864743 -9.2864743 3.8406838e-05 -5.0662847e-05 0.00026707588 -0.00010119251 -9.2864743 0 Loop time of 1.57816 on 1 procs for 576 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28626517535 -9.28647425293 -9.28647425293 Force two-norm initial, final = 0.0512658 7.81499e-07 Force max component initial, final = 0.0493531 7.07068e-07 Final line search alpha, max atom move = 1 7.07068e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 93.44 Neigh | 0.0046897 | 0.0046897 | 0.0046897 | 0.0 | 0.30 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 1.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.04 Other | | 0.08224 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1190551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190551 -9.288092 -9.288092 -3.2593485 0.54452869 -1.5468268 -8.7757475 -9.288092 0 1190600 -9.2881353 -9.2881353 -0.090014182 -0.0072601664 -0.0057148468 -0.25706753 -9.2881353 0 1190700 -9.2881368 -9.2881368 -0.048934063 -0.047175447 -0.044966695 -0.054660047 -9.2881368 0 1190800 -9.2881369 -9.2881369 -0.033725146 -0.04641118 -0.047893892 -0.0068703674 -9.2881369 0 1190900 -9.2881369 -9.2881369 -0.0041956012 -0.012728156 -0.014527396 0.014668748 -9.2881369 0 1191000 -9.2881369 -9.2881369 -0.0012919078 -0.0036561298 -0.0019346493 0.0017150557 -9.2881369 0 1191100 -9.2881369 -9.2881369 -0.0034119313 -0.0046570363 -0.00080123804 -0.0047775196 -9.2881369 0 1191200 -9.2881369 -9.2881369 0.0020088851 0.0050227533 -0.00063123267 0.0016351346 -9.2881369 0 1191233 -9.2881369 -9.2881369 -0.000559926 -4.1564507e-05 -0.00092330881 -0.00071490469 -9.2881369 0 Loop time of 1.84653 on 1 procs for 682 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28809201799 -9.28813685955 -9.28813685955 Force two-norm initial, final = 0.0241886 3.16212e-06 Force max component initial, final = 0.0232316 2.44402e-06 Final line search alpha, max atom move = 1 2.44402e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7349 | 1.7349 | 1.7349 | 0.0 | 93.96 Neigh | 0.0021105 | 0.0021105 | 0.0021105 | 0.0 | 0.11 Comm | 0.043593 | 0.043593 | 0.043593 | 0.0 | 2.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.04 Other | | 0.06501 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191233 -9.2873494 -9.2873494 1.5350087 0.46970605 -0.28388964 4.4192097 -9.2873494 0 1191300 -9.2873603 -9.2873603 -0.058383928 -0.034395429 -0.056706415 -0.08404994 -9.2873603 0 1191400 -9.2873604 -9.2873604 0.045897467 0.058556613 0.042834367 0.036301421 -9.2873604 0 1191500 -9.2873604 -9.2873604 -0.012752608 -0.014795236 -0.025925674 0.0024630858 -9.2873604 0 1191600 -9.2873604 -9.2873604 0.014535842 0.0065847567 0.024301335 0.012721434 -9.2873604 0 1191671 -9.2873604 -9.2873604 -0.00049998755 -0.00039990403 -0.00031437063 -0.000785688 -9.2873604 0 Loop time of 1.21671 on 1 procs for 438 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28734937871 -9.28736038487 -9.28736038487 Force two-norm initial, final = 0.0120793 2.89789e-06 Force max component initial, final = 0.0116973 2.07962e-06 Final line search alpha, max atom move = 1 2.07962e-06 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 93.86 Neigh | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.15 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 1.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.04 Other | | 0.05908 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191671 -9.2841404 -9.2841404 6.3616748 0.30074881 1.0322447 17.752031 -9.2841404 0 1191700 -9.2842938 -9.2842938 -0.041375282 2.2306332 -1.3248176 -1.0299415 -9.2842938 0 1191800 -9.2843072 -9.2843072 -0.14715686 -0.17237847 -0.233372 -0.035720111 -9.2843072 0 1191900 -9.2843073 -9.2843073 0.015390753 0.02487895 0.019632415 0.0016608949 -9.2843073 0 1192000 -9.2843073 -9.2843073 -0.030931966 -0.021439173 -0.02758698 -0.043769746 -9.2843073 0 1192100 -9.2843073 -9.2843073 0.0026646177 0.0068310347 -0.0060197619 0.0071825804 -9.2843073 0 1192200 -9.2843073 -9.2843073 0.00099013314 0.0018499829 0.00068715739 0.00043325918 -9.2843073 0 1192300 -9.2843073 -9.2843073 -3.2310837e-05 3.1765083e-06 -6.1105173e-05 -3.9003845e-05 -9.2843073 0 1192370 -9.2843073 -9.2843073 -2.788533e-05 -3.4811656e-05 -2.0065876e-05 -2.8778459e-05 -9.2843073 0 Loop time of 1.82603 on 1 procs for 699 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28414036926 -9.28430730102 -9.28430730102 Force two-norm initial, final = 0.048237 1.31085e-07 Force max component initial, final = 0.0469909 9.21772e-08 Final line search alpha, max atom move = 1 9.21772e-08 Iterations, force evaluations = 699 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 95.36 Neigh | 0.0038891 | 0.0038891 | 0.0038891 | 0.0 | 0.21 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 1.04 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.04 Other | | 0.06094 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1192370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192370 -9.2792984 -9.2792984 9.4289693 -1.3676752 1.9003076 27.754275 -9.2792984 0 1192400 -9.2796507 -9.2796507 0.55601989 0.69338795 -0.41005806 1.3847298 -9.2796507 0 1192500 -9.2796867 -9.2796867 -0.030354663 -0.049329651 -0.012301692 -0.029432647 -9.2796867 0 1192600 -9.2796869 -9.2796869 -0.00099815284 -0.0061946136 -0.00032309412 0.0035232491 -9.2796869 0 1192700 -9.2796869 -9.2796869 0.013748918 0.01162447 0.021823979 0.0077983035 -9.2796869 0 1192800 -9.2796869 -9.2796869 -0.0024006822 -0.002385424 -0.0055950586 0.00077843591 -9.2796869 0 1192900 -9.2796869 -9.2796869 0.00094426556 0.0019778957 0.0010930372 -0.0002381362 -9.2796869 0 1192961 -9.2796869 -9.2796869 0.00038344161 0.00013479346 0.00040428584 0.00061124554 -9.2796869 0 Loop time of 1.62653 on 1 procs for 591 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27929843186 -9.2796869444 -9.2796869444 Force two-norm initial, final = 0.0755276 1.99211e-06 Force max component initial, final = 0.0734846 1.61829e-06 Final line search alpha, max atom move = 1 1.61829e-06 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 95.26 Neigh | 0.007004 | 0.007004 | 0.007004 | 0.0 | 0.43 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 1.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.05253 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1192961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192961 -9.2737791 -9.2737791 11.193265 -2.083007 2.403392 33.259411 -9.2737791 0 1193000 -9.2742909 -9.2742909 -1.1629595 -4.449339 1.6422542 -0.6817936 -9.2742909 0 1193100 -9.2743156 -9.2743156 0.010991091 -0.012258769 0.03933704 0.0058950025 -9.2743156 0 1193200 -9.2743158 -9.2743158 0.0042648419 -0.0041029925 0.0293111 -0.012413582 -9.2743158 0 1193300 -9.2743158 -9.2743158 0.0045923703 0.0065917276 0.014793294 -0.0076079102 -9.2743158 0 1193400 -9.2743158 -9.2743158 -0.00014902591 -0.00018911572 -0.00020640817 -5.1553821e-05 -9.2743158 0 1193492 -9.2743158 -9.2743158 1.566442e-05 1.95872e-05 1.3913706e-05 1.3492353e-05 -9.2743158 0 Loop time of 1.20025 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 = -9.27377906459 -9.27431582275 -9.27431582275 Force two-norm initial, final = 0.0905811 7.50022e-08 Force max component initial, final = 0.088092 5.19081e-08 Final line search alpha, max atom move = 1 5.19081e-08 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 94.17 Neigh | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 0.64 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 1.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.04 Other | | 0.04672 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1193492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193492 -9.2683032 -9.2683032 11.82718 -1.7658702 2.5488143 34.698595 -9.2683032 0 1193500 -9.2686894 -9.2686894 -1.39665 0.1961569 -0.57977245 -3.8063346 -9.2686894 0 1193600 -9.2688706 -9.2688706 -0.28240453 -0.44948683 -0.44206992 0.044343162 -9.2688706 0 1193700 -9.2688735 -9.2688735 -0.043076135 0.057139845 0.059254381 -0.24562263 -9.2688735 0 1193800 -9.2688736 -9.2688736 0.046764463 0.045082183 0.042958724 0.052252483 -9.2688736 0 1193900 -9.2688737 -9.2688737 -0.049809609 -0.1549886 -0.026598333 0.032158104 -9.2688737 0 1194000 -9.2688737 -9.2688737 -0.0020736326 -0.00010114628 -0.001667329 -0.0044524225 -9.2688737 0 1194100 -9.2688737 -9.2688737 -9.1779521e-06 -1.440279e-06 -4.0031944e-05 1.3938367e-05 -9.2688737 0 1194177 -9.2688737 -9.2688737 1.0443181e-06 2.1873706e-06 2.4385074e-06 -1.4929236e-06 -9.2688737 0 Loop time of 1.60409 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 = -9.26830323156 -9.26887374442 -9.26887374442 Force two-norm initial, final = 0.0944342 1.11415e-08 Force max component initial, final = 0.0919424 6.46398e-09 Final line search alpha, max atom move = 1 6.46398e-09 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 94.27 Neigh | 0.0092659 | 0.0092659 | 0.0092659 | 0.0 | 0.58 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 1.23 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.06208 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1194177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194177 -9.2716457 -9.2716457 -5.3955117 -1.1643139 0.97384791 -15.996069 -9.2716457 0 1194200 -9.2717766 -9.2717766 -2.1572673 -4.0320789 -0.04756604 -2.3921571 -9.2717766 0 1194300 -9.2717891 -9.2717891 0.28775626 -0.013255565 0.27295007 0.60357428 -9.2717891 0 1194400 -9.2717894 -9.2717894 0.0024811012 -0.025409427 0.0025308702 0.03032186 -9.2717894 0 1194500 -9.2717894 -9.2717894 -0.00079236941 -0.002843161 -0.010561498 0.011027551 -9.2717894 0 1194600 -9.2717894 -9.2717894 -0.0021653956 -0.0093833995 0.010303125 -0.0074159121 -9.2717894 0 1194700 -9.2717894 -9.2717894 -0.0039042402 -0.010874365 0.0015822634 -0.0024206189 -9.2717894 0 1194800 -9.2717894 -9.2717894 0.00037938553 0.00036348585 0.00036256552 0.00041210522 -9.2717894 0 1194887 -9.2717894 -9.2717894 3.9972009e-09 -1.5281963e-07 2.4436542e-08 1.4037469e-07 -9.2717894 0 Loop time of 1.64455 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27164568053 -9.27178944749 -9.27178944749 Force two-norm initial, final = 0.0435462 1.13045e-08 Force max component initial, final = 0.0424048 2.85717e-09 Final line search alpha, max atom move = 0.5 1.42859e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5534 | 1.5534 | 1.5534 | 0.0 | 94.46 Neigh | 0.0065711 | 0.0065711 | 0.0065711 | 0.0 | 0.40 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 1.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.04 Other | | 0.06388 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1194887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194887 -9.2662913 -9.2662913 10.58868 -3.0806303 2.9285925 31.918077 -9.2662913 0 1194900 -9.2666818 -9.2666818 0.3876871 0.55751666 0.71368724 -0.10814261 -9.2666818 0 1195000 -9.2667736 -9.2667736 -0.11446267 -0.330182 0.20641461 -0.21962062 -9.2667736 0 1195100 -9.2667743 -9.2667743 -0.019818866 0.013380225 -0.056913799 -0.015923024 -9.2667743 0 1195200 -9.2667744 -9.2667744 -0.028546741 -0.091078186 0.028802143 -0.02336418 -9.2667744 0 1195300 -9.2667745 -9.2667745 0.0054308271 -0.015400269 0.020151451 0.011541299 -9.2667745 0 1195400 -9.2667745 -9.2667745 0.00070948251 -0.00097581236 0.0030066514 9.7608442e-05 -9.2667745 0 1195500 -9.2667745 -9.2667745 -0.00065746019 -0.00074962928 -0.00046272826 -0.00076002302 -9.2667745 0 1195600 -9.2667745 -9.2667745 -5.7889063e-05 -0.00010484658 -3.0941538e-07 -6.8511191e-05 -9.2667745 0 1195700 -9.2667745 -9.2667745 -9.885902e-06 -9.9636007e-06 -2.7994641e-06 -1.6894641e-05 -9.2667745 0 1195744 -9.2667745 -9.2667745 -5.526904e-05 -0.00012645337 -1.2417372e-05 -2.6936374e-05 -9.2667745 0 Loop time of 2.0949 on 1 procs for 857 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 = -9.26629131591 -9.26677446734 -9.26677446734 Force two-norm initial, final = 0.0872619 3.52373e-07 Force max component initial, final = 0.084593 3.35315e-07 Final line search alpha, max atom move = 1 3.35315e-07 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 94.69 Neigh | 0.0079038 | 0.0079038 | 0.0079038 | 0.0 | 0.38 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 1.12 Output | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.04 Other | | 0.07811 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195744 -9.2618699 -9.2618699 9.5526974 -3.1760485 2.810513 29.023628 -9.2618699 0 1195800 -9.2622402 -9.2622402 1.0501827 1.8979087 1.69494 -0.44230069 -9.2622402 0 1195900 -9.2622651 -9.2622651 0.15291491 0.29083427 0.279454 -0.11154355 -9.2622651 0 1196000 -9.2622656 -9.2622656 -0.21266925 -0.23554608 -0.23793455 -0.16452712 -9.2622656 0 1196100 -9.2622668 -9.2622668 0.044069053 -0.18561616 -0.70178684 1.0196102 -9.2622668 0 1196200 -9.2622677 -9.2622677 0.011603477 0.013152133 0.0078192605 0.013839039 -9.2622677 0 1196300 -9.2622677 -9.2622677 -0.00051401186 0.0001026691 0.0011502646 -0.0027949692 -9.2622677 0 1196327 -9.2622677 -9.2622677 -1.8910312e-05 -6.7876789e-05 4.0878462e-05 -2.9732608e-05 -9.2622677 0 Loop time of 1.36808 on 1 procs for 583 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26186994344 -9.26226768159 -9.26226768159 Force two-norm initial, final = 0.0794754 5.49441e-07 Force max component initial, final = 0.0769539 1.80055e-07 Final line search alpha, max atom move = 1 1.80055e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2949 | 1.2949 | 1.2949 | 0.0 | 94.65 Neigh | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 0.32 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 1.18 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.04 Other | | 0.05188 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1196327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196327 -9.2581571 -9.2581571 8.7578352 -2.6248744 3.0577722 25.840608 -9.2581571 0 1196400 -9.2584653 -9.2584653 1.2395965 1.5990921 1.2930828 0.82661468 -9.2584653 0 1196500 -9.2584703 -9.2584703 0.032217352 0.025197128 0.034368734 0.037086194 -9.2584703 0 1196600 -9.2584703 -9.2584703 -0.00076458721 0.0041927384 -0.020565223 0.014078723 -9.2584703 0 1196700 -9.2584703 -9.2584703 -0.023643459 -0.0048837435 -0.020719687 -0.045326946 -9.2584703 0 1196800 -9.2584703 -9.2584703 -0.00057813529 0.00044556729 -0.0013952812 -0.00078469193 -9.2584703 0 1196855 -9.2584703 -9.2584703 3.1185174e-06 4.2116525e-06 4.0965164e-06 1.0473834e-06 -9.2584703 0 Loop time of 1.38924 on 1 procs for 528 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25815705359 -9.25847030663 -9.25847030663 Force two-norm initial, final = 0.0707791 2.27902e-08 Force max component initial, final = 0.068541 1.11762e-08 Final line search alpha, max atom move = 1 1.11762e-08 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 95.04 Neigh | 0.0069036 | 0.0069036 | 0.0069036 | 0.0 | 0.50 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 1.07 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.04 Other | | 0.04651 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1196855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196855 -9.2552221 -9.2552221 6.5315098 -2.2314453 1.6661106 20.159864 -9.2552221 0 1196900 -9.2554105 -9.2554105 -0.079997958 -0.01081196 -0.065579382 -0.16360253 -9.2554105 0 1197000 -9.2554169 -9.2554169 0.13704996 0.14645857 0.25056535 0.014125969 -9.2554169 0 1197100 -9.2554172 -9.2554172 0.049287919 0.031228295 0.020952123 0.095683339 -9.2554172 0 1197200 -9.2554173 -9.2554173 0.018996913 -0.0209214 0.045313714 0.032598424 -9.2554173 0 1197300 -9.2554174 -9.2554174 -7.4589323e-05 0.00019575334 0.00010123324 -0.00052075456 -9.2554174 0 1197340 -9.2554174 -9.2554174 -1.3835807e-05 -8.7544662e-06 -1.7318204e-05 -1.5434751e-05 -9.2554174 0 Loop time of 1.19774 on 1 procs for 485 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25522211408 -9.25541738433 -9.25541738433 Force two-norm initial, final = 0.0551444 6.9803e-08 Force max component initial, final = 0.0534939 4.59654e-08 Final line search alpha, max atom move = 1 4.59654e-08 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 94.21 Neigh | 0.0045309 | 0.0045309 | 0.0045309 | 0.0 | 0.38 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 1.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.05033 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197340 -9.2529681 -9.2529681 4.9603359 -1.7394695 1.251013 15.369464 -9.2529681 0 1197400 -9.253081 -9.253081 -0.048279104 -0.39755047 0.49685703 -0.24414387 -9.253081 0 1197500 -9.2530827 -9.2530827 -0.042635238 -0.055214663 -0.031364023 -0.041327026 -9.2530827 0 1197600 -9.2530828 -9.2530828 -0.0030453715 0.019145746 -0.023328555 -0.0049533059 -9.2530828 0 1197700 -9.2530828 -9.2530828 -0.00083507671 -0.00019276183 7.303049e-05 -0.0023854988 -9.2530828 0 1197800 -9.2530828 -9.2530828 0.00086024697 0.00075638101 0.00099736104 0.00082699887 -9.2530828 0 1197865 -9.2530828 -9.2530828 9.8681087e-07 -6.6606712e-06 2.6775622e-06 6.9435417e-06 -9.2530828 0 Loop time of 1.31404 on 1 procs for 525 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 = -9.25296807015 -9.25308277719 -9.25308277719 Force two-norm initial, final = 0.0420462 2.8176e-08 Force max component initial, final = 0.0407942 1.84297e-08 Final line search alpha, max atom move = 1 1.84297e-08 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 94.76 Neigh | 0.0054216 | 0.0054216 | 0.0054216 | 0.0 | 0.41 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 1.14 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.0479 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197865 -9.2514339 -9.2514339 2.7582119 -1.6751067 0.35260255 9.59714 -9.2514339 0 1197900 -9.2514809 -9.2514809 0.046677795 -0.25283323 -0.22646753 0.61933414 -9.2514809 0 1198000 -9.2514834 -9.2514834 0.016737106 0.076128618 0.0081311348 -0.034048434 -9.2514834 0 1198100 -9.2514835 -9.2514835 -0.0073056475 -0.010164166 -0.0014911829 -0.010261593 -9.2514835 0 1198200 -9.2514835 -9.2514835 -0.0024791901 -0.0012840097 -0.009868864 0.0037153034 -9.2514835 0 1198300 -9.2514835 -9.2514835 0.010354262 0.010596743 0.0083850469 0.012080996 -9.2514835 0 1198400 -9.2514835 -9.2514835 -0.0010747762 -0.0028975678 -0.0022245148 0.001897754 -9.2514835 0 1198500 -9.2514835 -9.2514835 -0.00052216531 -0.00018171137 0.00017812934 -0.0015629139 -9.2514835 0 1198600 -9.2514835 -9.2514835 0.00084930038 0.00098253581 0.00091385174 0.0006515136 -9.2514835 0 1198700 -9.2514835 -9.2514835 4.0066017e-05 4.9180893e-05 5.4236275e-05 1.6780883e-05 -9.2514835 0 1198710 -9.2514835 -9.2514835 -1.0602818e-05 -3.1234942e-05 -2.4725548e-05 2.4152035e-05 -9.2514835 0 Loop time of 2.31922 on 1 procs for 845 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 = -9.25143392625 -9.25148352428 -9.25148352428 Force two-norm initial, final = 0.0264855 1.40002e-07 Force max component initial, final = 0.0254788 8.29361e-08 Final line search alpha, max atom move = 1 8.29361e-08 Iterations, force evaluations = 845 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1727 | 2.1727 | 2.1727 | 0.0 | 93.68 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.12 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 1.66 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.04 Other | | 0.1041 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1198710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198710 -9.2505881 -9.2505881 1.8524475 -0.65947354 0.4427424 5.7740737 -9.2505881 0 1198800 -9.2506046 -9.2506046 -0.15524115 -0.32114865 -0.17686449 0.032289701 -9.2506046 0 1198900 -9.2506047 -9.2506047 -0.028788649 0.0083406204 -0.1142263 0.019519732 -9.2506047 0 1199000 -9.2506048 -9.2506048 -0.021762453 -0.021666381 -0.011191519 -0.032429458 -9.2506048 0 1199100 -9.2506048 -9.2506048 0.0060148515 0.008167441 0.00075296595 0.0091241477 -9.2506048 0 1199200 -9.2506048 -9.2506048 0.0011832642 0.00048755368 0.0022127533 0.00084948571 -9.2506048 0 1199221 -9.2506048 -9.2506048 -6.2844733e-05 -0.00018119666 -0.00011429064 0.00010695311 -9.2506048 0 Loop time of 1.12578 on 1 procs for 511 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25058811843 -9.25060480148 -9.25060480148 Force two-norm initial, final = 0.0157937 7.19625e-07 Force max component initial, final = 0.0153312 4.81155e-07 Final line search alpha, max atom move = 1 4.81155e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 94.84 Neigh | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.20 Comm | 0.013271 | 0.013271 | 0.013271 | 0.0 | 1.18 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.04 Other | | 0.04205 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199221 -9.2504287 -9.2504287 0.3623493 -0.10901228 0.074576907 1.1214833 -9.2504287 0 1199300 -9.2504294 -9.2504294 0.018077975 -0.0019926154 0.02941287 0.026813671 -9.2504294 0 1199400 -9.2504294 -9.2504294 -0.0034936365 -0.0085087828 -0.00156071 -0.0004114168 -9.2504294 0 1199500 -9.2504294 -9.2504294 0.003072061 0.0006034821 0.0024124622 0.0062002387 -9.2504294 0 1199600 -9.2504294 -9.2504294 -0.00067474683 -0.00045253218 -0.00065574987 -0.00091595843 -9.2504294 0 1199676 -9.2504294 -9.2504294 -0.00047468217 -0.00045836341 -0.00053138921 -0.00043429389 -9.2504294 0 Loop time of 1.06291 on 1 procs for 455 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 = -9.25042874417 -9.25042938517 -9.25042938517 Force two-norm initial, final = 0.00306043 2.25116e-06 Force max component initial, final = 0.00297799 1.41108e-06 Final line search alpha, max atom move = 1 1.41108e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012055 | 0.012055 | 0.012055 | 0.0 | 1.13 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Other | | 0.03981 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199676 -9.2509497 -9.2509497 -1.0886648 0.42612654 -0.28169036 -3.4104306 -9.2509497 0 1199700 -9.2509552 -9.2509552 -0.17294938 -0.42621644 -0.25862338 0.16599168 -9.2509552 0 1199800 -9.2509557 -9.2509557 -0.0054259662 -0.0098235006 -0.0031067686 -0.0033476295 -9.2509557 0 1199900 -9.2509557 -9.2509557 7.285778e-05 0.006102415 -0.0014597842 -0.0044240575 -9.2509557 0 1200000 -9.2509557 -9.2509557 0.00087129625 0.0001949896 0.0010245994 0.0013942998 -9.2509557 0 1200100 -9.2509557 -9.2509557 -0.00012530567 -7.0998836e-05 -0.00017910327 -0.0001258149 -9.2509557 0 1200200 -9.2509557 -9.2509557 6.8698221e-05 8.2755276e-05 5.7172797e-05 6.6166591e-05 -9.2509557 0 1200300 -9.2509557 -9.2509557 -9.8012796e-05 -0.00013045949 -6.229015e-05 -0.00010128875 -9.2509557 0 1200387 -9.2509557 -9.2509557 -6.8159723e-09 -3.7821847e-06 -1.5478503e-06 5.3095871e-06 -9.2509557 0 Loop time of 1.72305 on 1 procs for 711 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 = -9.25094965958 -9.25095568201 -9.25095568201 Force two-norm initial, final = 0.00934352 1.928e-08 Force max component initial, final = 0.00905624 1.40994e-08 Final line search alpha, max atom move = 0.5 7.04968e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6411 | 1.6411 | 1.6411 | 0.0 | 95.24 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 1.10 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.06136 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200387 -9.2521556 -9.2521556 -2.5019987 0.93475959 -0.62865923 -7.8120964 -9.2521556 0 1200400 -9.2521817 -9.2521817 -0.58042598 -0.53799232 -0.60738295 -0.59590266 -9.2521817 0 1200500 -9.2521867 -9.2521867 -0.34149863 -0.091726098 -0.60507398 -0.3276958 -9.2521867 0 1200600 -9.2521876 -9.2521876 0.23453039 0.36130483 0.11759318 0.22469315 -9.2521876 0 1200700 -9.2521878 -9.2521878 0.0080521148 -0.024414219 -0.011563337 0.0601339 -9.2521878 0 1200800 -9.2521878 -9.2521878 -0.051151764 -0.059938333 -0.018631936 -0.074885022 -9.2521878 0 1200900 -9.2521878 -9.2521878 0.00018114491 -0.00013986911 -0.00019559784 0.00087890169 -9.2521878 0 1201000 -9.2521878 -9.2521878 0.00010912863 0.00021115441 7.7551409e-05 3.8680067e-05 -9.2521878 0 1201077 -9.2521878 -9.2521878 5.1353459e-05 0.00011231181 1.2458786e-05 2.9289776e-05 -9.2521878 0 Loop time of 1.70942 on 1 procs for 690 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 = -9.25215557819 -9.25218779552 -9.25218779552 Force two-norm initial, final = 0.0213867 3.10631e-07 Force max component initial, final = 0.0207436 2.98183e-07 Final line search alpha, max atom move = 1 2.98183e-07 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 95.27 Neigh | 0.002943 | 0.002943 | 0.002943 | 0.0 | 0.17 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 1.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.04 Other | | 0.05879 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1201077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201077 -9.2540551 -9.2540551 -3.8783609 1.4041425 -0.97078037 -12.068445 -9.2540551 0 1201100 -9.2541294 -9.2541294 -0.38748736 -0.35453202 -0.3509669 -0.45696315 -9.2541294 0 1201200 -9.2541391 -9.2541391 0.00039222391 -0.00053096891 0.004516976 -0.0028093353 -9.2541391 0 1201300 -9.2541391 -9.2541391 0.00071879459 4.5136281e-05 -0.0010112157 0.0031224632 -9.2541391 0 1201400 -9.2541391 -9.2541391 -0.0005242463 -0.0010872661 -0.00080176692 0.00031629415 -9.2541391 0 1201500 -9.2541391 -9.2541391 -0.00017605325 -0.00018692187 -0.00013614538 -0.0002050925 -9.2541391 0 1201547 -9.2541391 -9.2541391 -9.989697e-05 -9.976863e-05 -0.00010354034 -9.6381939e-05 -9.2541391 0 Loop time of 1.12268 on 1 procs for 470 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25405507656 -9.25413912007 -9.25413912007 Force two-norm initial, final = 0.0330271 5.08081e-07 Force max component initial, final = 0.0320416 2.7485e-07 Final line search alpha, max atom move = 1 2.7485e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 93.74 Neigh | 0.0039761 | 0.0039761 | 0.0039761 | 0.0 | 0.35 Comm | 0.012867 | 0.012867 | 0.012867 | 0.0 | 1.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.04 Other | | 0.05289 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1201547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201547 -9.2566742 -9.2566742 -5.2268636 1.8312846 -1.3196907 -16.192185 -9.2566742 0 1201600 -9.2568107 -9.2568107 0.1800804 -0.59717265 0.98761289 0.14980095 -9.2568107 0 1201700 -9.2568177 -9.2568177 -0.30652911 -0.60260169 0.073404012 -0.39038964 -9.2568177 0 1201800 -9.2568179 -9.2568179 -0.0048911937 -0.01298998 -0.0085671247 0.0068835234 -9.2568179 0 1201900 -9.256818 -9.256818 -0.00039638141 0.0022025641 -0.0057483898 0.0023566815 -9.256818 0 1202000 -9.256818 -9.256818 -0.00057436084 0.00013521368 -0.0027093996 0.00085110345 -9.256818 0 1202100 -9.256818 -9.256818 5.7390131e-05 0.00021674089 -9.168098e-06 -3.5402397e-05 -9.256818 0 1202200 -9.256818 -9.256818 -3.3149703e-05 -6.9655914e-06 -9.3783234e-05 1.2997159e-06 -9.256818 0 1202300 -9.256818 -9.256818 4.2969169e-06 -1.2373821e-05 1.5834417e-06 2.368113e-05 -9.256818 0 1202400 -9.256818 -9.256818 -5.7468148e-07 -8.8935781e-07 -2.6791387e-07 -5.6677276e-07 -9.256818 0 1202445 -9.256818 -9.256818 1.3437503e-07 2.5885885e-07 1.0222612e-08 1.3404363e-07 -9.256818 0 Loop time of 2.15744 on 1 procs for 898 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25667416495 -9.25681795783 -9.25681795783 Force two-norm initial, final = 0.0442997 1.01903e-09 Force max component initial, final = 0.042981 6.86926e-10 Final line search alpha, max atom move = 1 6.86926e-10 Iterations, force evaluations = 898 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0474 | 2.0474 | 2.0474 | 0.0 | 94.90 Neigh | 0.0042939 | 0.0042939 | 0.0042939 | 0.0 | 0.20 Comm | 0.025861 | 0.025861 | 0.025861 | 0.0 | 1.20 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.07877 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202445 -9.260018 -9.260018 -5.8871975 2.9510685 -1.4837342 -19.128927 -9.260018 0 1202500 -9.2602261 -9.2602261 0.024753915 -0.0052121631 -0.00068157774 0.080155485 -9.2602261 0 1202600 -9.2602317 -9.2602317 0.014537099 -0.013735857 -0.046041874 0.10338903 -9.2602317 0 1202700 -9.2602319 -9.2602319 0.089948972 0.1748429 0.127977 -0.032972989 -9.2602319 0 1202800 -9.2602321 -9.2602321 -0.044862566 -0.044921139 -0.058394893 -0.031271667 -9.2602321 0 1202900 -9.2602322 -9.2602322 0.019409393 0.026685554 0.011217694 0.020324932 -9.2602322 0 1203000 -9.2602323 -9.2602323 0.00034919499 -0.0004020286 0.0031838918 -0.0017342782 -9.2602323 0 1203100 -9.2602323 -9.2602323 -0.0012523302 -0.0013183235 -0.0010545788 -0.0013840882 -9.2602323 0 1203200 -9.2602323 -9.2602323 -6.0743061e-06 -2.2427771e-05 1.5483628e-05 -1.1278775e-05 -9.2602323 0 1203300 -9.2602323 -9.2602323 -2.1093204e-06 2.5065935e-06 -1.0590826e-05 1.7562713e-06 -9.2602323 0 1203308 -9.2602323 -9.2602323 -1.7097942e-05 -1.1860422e-05 -6.9032035e-05 2.9598632e-05 -9.2602323 0 Loop time of 2.02803 on 1 procs for 863 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2600180314 -9.26023225126 -9.26023225126 Force two-norm initial, final = 0.0526631 2.03907e-07 Force max component initial, final = 0.0507635 1.83147e-07 Final line search alpha, max atom move = 1 1.83147e-07 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 94.91 Neigh | 0.0052509 | 0.0052509 | 0.0052509 | 0.0 | 0.26 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 1.14 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.04 Other | | 0.07388 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203308 -9.2640367 -9.2640367 -7.6469768 2.6246447 -2.1989714 -23.366604 -9.2640367 0 1203400 -9.2643458 -9.2643458 0.094582873 0.40754396 0.21245229 -0.33624763 -9.2643458 0 1203500 -9.2643476 -9.2643476 0.15627368 0.20049005 -0.089527179 0.35785818 -9.2643476 0 1203600 -9.2643487 -9.2643487 0.12315263 -0.026256816 0.16676494 0.22894977 -9.2643487 0 1203700 -9.2643496 -9.2643496 -0.17844435 -0.36885041 0.014537288 -0.18101992 -9.2643496 0 1203800 -9.2643497 -9.2643497 -0.0036525326 -0.0057767533 -0.016583827 0.011402982 -9.2643497 0 1203900 -9.2643497 -9.2643497 0.00015117527 0.00078031682 -0.00067513408 0.00034834308 -9.2643497 0 1204000 -9.2643497 -9.2643497 4.6347976e-05 0.00027917402 -6.8723502e-05 -7.140659e-05 -9.2643497 0 1204024 -9.2643497 -9.2643497 -6.7240398e-05 0.00036805512 -0.00033157047 -0.00023820585 -9.2643497 0 Loop time of 2.686 on 1 procs for 716 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 = -9.26403668657 -9.26434966345 -9.26434966345 Force two-norm initial, final = 0.0639891 1.53048e-06 Force max component initial, final = 0.0619912 9.76016e-07 Final line search alpha, max atom move = 1 9.76016e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.573 | 2.573 | 2.573 | 0.0 | 95.79 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.40 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 0.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.08168 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1204024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204024 -9.2686948 -9.2686948 -9.2200012 1.5640599 -2.3059797 -26.918084 -9.2686948 0 1204100 -9.269101 -9.269101 -0.068132558 -0.033669587 -0.035642528 -0.13508556 -9.269101 0 1204200 -9.2691054 -9.2691054 -0.005529509 0.017716013 0.0034178917 -0.037722432 -9.2691054 0 1204300 -9.2691054 -9.2691054 0.02462875 0.031871149 0.004058764 0.037956338 -9.2691054 0 1204400 -9.2691054 -9.2691054 0.0085797722 0.018198603 -0.00017374955 0.0077144628 -9.2691054 0 1204492 -9.2691054 -9.2691054 0.00055683923 0.0008506567 0.00036669432 0.00045316667 -9.2691054 0 Loop time of 1.65387 on 1 procs for 468 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 = -9.26869480292 -9.26910539153 -9.26910539153 Force two-norm initial, final = 0.0732699 2.75815e-06 Force max component initial, final = 0.0713871 2.25483e-06 Final line search alpha, max atom move = 1 2.25483e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 94.57 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 0.85 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 0.82 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.03 Other | | 0.06147 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1204492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204492 -9.2738127 -9.2738127 -9.1746803 2.5137569 -2.4800413 -27.557757 -9.2738127 0 1204500 -9.2741173 -9.2741173 1.1694393 1.3568506 1.3631745 0.78829278 -9.2741173 0 1204600 -9.2742627 -9.2742627 0.12441712 0.17274257 0.041179065 0.15932973 -9.2742627 0 1204700 -9.2742652 -9.2742652 0.16836085 0.21602832 0.089243791 0.19981043 -9.2742652 0 1204800 -9.2742664 -9.2742664 -0.034217469 0.0028703647 0.0092645676 -0.11478734 -9.2742664 0 1204900 -9.2742669 -9.2742669 0.0033719649 -0.028421211 0.032236887 0.006300218 -9.2742669 0 1205000 -9.2742669 -9.2742669 0.0077210865 0.0018259389 0.0051189383 0.016218382 -9.2742669 0 1205100 -9.2742669 -9.2742669 0.0053735692 0.00177185 0.015412703 -0.0010638451 -9.2742669 0 1205200 -9.2742669 -9.2742669 0.00036930524 -0.0012238681 0.00034421876 0.0019875651 -9.2742669 0 1205300 -9.2742669 -9.2742669 0.00051382438 0.0031900204 0.00066281877 -0.002311366 -9.2742669 0 1205400 -9.2742669 -9.2742669 8.3120385e-05 0.00010014174 5.6965715e-05 9.2253704e-05 -9.2742669 0 1205433 -9.2742669 -9.2742669 6.3956208e-06 7.8986657e-06 2.1267063e-05 -9.9788663e-06 -9.2742669 0 Loop time of 2.36967 on 1 procs for 941 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 = -9.2738126635 -9.27426689151 -9.27426689151 Force two-norm initial, final = 0.0752928 9.00028e-08 Force max component initial, final = 0.0730522 5.63565e-08 Final line search alpha, max atom move = 1 5.63565e-08 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2456 | 2.2456 | 2.2456 | 0.0 | 94.76 Neigh | 0.011194 | 0.011194 | 0.011194 | 0.0 | 0.47 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 1.13 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.04 Other | | 0.08487 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1205433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205433 -9.2790015 -9.2790015 -9.4027317 1.4888421 -2.539288 -27.157749 -9.2790015 0 1205500 -9.2794344 -9.2794344 0.54609347 1.1635733 -0.85950541 1.3342125 -9.2794344 0 1205600 -9.279446 -9.279446 0.0097713681 0.022158598 -0.029075474 0.036230981 -9.279446 0 1205700 -9.2794461 -9.2794461 -0.0001906108 -0.0098135571 -0.0019429367 0.011184661 -9.2794461 0 1205800 -9.2794462 -9.2794462 0.00024445716 8.5111949e-05 0.00054766604 0.0001005935 -9.2794462 0 1205900 -9.2794462 -9.2794462 0.0008695336 -0.0003547641 8.7461509e-05 0.0028759034 -9.2794462 0 1205935 -9.2794462 -9.2794462 -1.2372554e-05 5.9302329e-06 -1.7156224e-05 -2.5891671e-05 -9.2794462 0 Loop time of 1.32437 on 1 procs for 502 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2790014856 -9.27944616535 -9.27944616535 Force two-norm initial, final = 0.0740456 1.14148e-07 Force max component initial, final = 0.0719607 6.86096e-08 Final line search alpha, max atom move = 1 6.86096e-08 Iterations, force evaluations = 502 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 90.43 Neigh | 0.027237 | 0.027237 | 0.027237 | 0.0 | 2.06 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 2.78 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.04 Other | | 0.06204 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1205935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205935 -9.283637 -9.283637 -7.3461005 2.9318099 -2.276702 -22.693409 -9.283637 0 1206000 -9.2839736 -9.2839736 -0.13987275 -0.27717009 0.46560148 -0.60804964 -9.2839736 0 1206100 -9.2839778 -9.2839778 0.012726848 0.070556484 -0.038025271 0.005649331 -9.2839778 0 1206200 -9.2839779 -9.2839779 -0.08074438 -0.095831851 -0.013485738 -0.13291555 -9.2839779 0 1206300 -9.283978 -9.283978 -0.0041938782 -0.0028070235 -0.010207812 0.00043320087 -9.283978 0 1206400 -9.283978 -9.283978 -0.0017845734 0.0019744609 -0.0021950324 -0.0051331485 -9.283978 0 1206453 -9.283978 -9.283978 0.00015852269 0.0001462974 0.00026960554 5.9665132e-05 -9.283978 0 Loop time of 1.33586 on 1 procs for 518 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28363695534 -9.28397797888 -9.28397797888 Force two-norm initial, final = 0.0623999 1.00936e-06 Force max component initial, final = 0.0601065 7.13876e-07 Final line search alpha, max atom move = 1 7.13876e-07 Iterations, force evaluations = 518 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 94.59 Neigh | 0.0091965 | 0.0091965 | 0.0091965 | 0.0 | 0.69 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 1.13 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.04 Other | | 0.04738 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1206453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206453 -9.2869731 -9.2869731 -4.9474625 2.3284112 -1.6855577 -15.485241 -9.2869731 0 1206500 -9.2871217 -9.2871217 0.13911107 0.88889482 0.82546601 -1.2970276 -9.2871217 0 1206600 -9.2871254 -9.2871254 -0.01226444 0.015192516 0.012948223 -0.06493406 -9.2871254 0 1206700 -9.2871255 -9.2871255 0.039359441 0.026876607 0.035100897 0.056100819 -9.2871255 0 1206800 -9.2871255 -9.2871255 0.00078253504 0.014242949 0.0088488926 -0.020744236 -9.2871255 0 1206900 -9.2871255 -9.2871255 -0.00078398757 -0.0042446881 -0.00062059619 0.0025133216 -9.2871255 0 1207000 -9.2871255 -9.2871255 -0.0022698897 -0.0046572651 0.00055927161 -0.0027116756 -9.2871255 0 1207100 -9.2871255 -9.2871255 0.00040560094 -0.0025821349 0.0032951668 0.00050377098 -9.2871255 0 1207199 -9.2871255 -9.2871255 -4.1250077e-05 -0.00018366432 0.00029801755 -0.00023810346 -9.2871255 0 Loop time of 1.70597 on 1 procs for 746 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28697311834 -9.28712547433 -9.28712547433 Force two-norm initial, final = 0.042755 1.28691e-06 Force max component initial, final = 0.0409999 7.8893e-07 Final line search alpha, max atom move = 1 7.8893e-07 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 94.66 Neigh | 0.0053213 | 0.0053213 | 0.0053213 | 0.0 | 0.31 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 1.19 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.06459 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1207199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207199 -9.2880906 -9.2880906 -1.7305493 0.53429196 -0.69817482 -5.0277652 -9.2880906 0 1207200 -9.2880912 -9.2880912 0.73757266 1.3870276 0.86395103 -0.038260604 -9.2880912 0 1207300 -9.288105 -9.288105 0.13769229 0.12352458 0.05123157 0.23832071 -9.288105 0 1207400 -9.2881051 -9.2881051 -0.0032779505 -0.0051386054 -0.0047006996 5.4534076e-06 -9.2881051 0 1207500 -9.2881051 -9.2881051 -8.4557707e-05 2.5767097e-05 -2.829616e-05 -0.00025114406 -9.2881051 0 1207554 -9.2881051 -9.2881051 1.075772e-08 9.1494156e-07 -5.4862604e-07 -3.3404236e-07 -9.2881051 0 Loop time of 0.842294 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28809058043 -9.2881050775 -9.2881050775 Force two-norm initial, final = 0.0138286 6.42268e-08 Force max component initial, final = 0.013309 1.23806e-08 Final line search alpha, max atom move = 0.5 6.19029e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 94.83 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.13 Comm | 0.0099723 | 0.0099723 | 0.0099723 | 0.0 | 1.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.04 Other | | 0.03202 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207554 -9.2865718 -9.2865718 2.8968019 -0.31686248 0.55019608 8.457072 -9.2865718 0 1207600 -9.2866098 -9.2866098 -0.25056589 -0.088410268 -0.58540197 -0.077885425 -9.2866098 0 1207700 -9.2866113 -9.2866113 0.0095740771 0.0066904909 0.011574515 0.010457226 -9.2866113 0 1207800 -9.2866113 -9.2866113 0.0011991158 0.0072366728 -0.0010197316 -0.0026195939 -9.2866113 0 1207900 -9.2866113 -9.2866113 -0.00086467543 -0.0028515234 0.00032568191 -6.8184808e-05 -9.2866113 0 1207909 -9.2866113 -9.2866113 3.6939169e-07 1.6650081e-05 2.230407e-05 -3.7845976e-05 -9.2866113 0 Loop time of 0.837368 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 = -9.28657179405 -9.28661131471 -9.28661131471 Force two-norm initial, final = 0.0230046 4.42587e-07 Force max component initial, final = 0.0223853 1.00173e-07 Final line search alpha, max atom move = 0.5 5.00863e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79034 | 0.79034 | 0.79034 | 0.0 | 94.38 Neigh | 0.0039365 | 0.0039365 | 0.0039365 | 0.0 | 0.47 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 1.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.04 Other | | 0.03246 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1207909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207909 -9.2828292 -9.2828292 7.4142405 -0.49430552 1.7795879 20.957439 -9.2828292 0 1208000 -9.2830567 -9.2830567 0.075440416 0.1145959 0.044713504 0.067011841 -9.2830567 0 1208100 -9.2830583 -9.2830583 0.022496294 0.016276169 0.00079118092 0.050421531 -9.2830583 0 1208200 -9.2830583 -9.2830583 0.0086014084 0.00098720154 0.0025560212 0.022261002 -9.2830583 0 1208300 -9.2830583 -9.2830583 -0.0036503122 -0.0056756419 -0.0017404124 -0.0035348822 -9.2830583 0 1208400 -9.2830583 -9.2830583 1.8803777e-05 -0.00017110267 0.00019973856 2.7775443e-05 -9.2830583 0 1208500 -9.2830583 -9.2830583 2.6498869e-05 1.195488e-05 4.0149812e-05 2.7391915e-05 -9.2830583 0 1208506 -9.2830583 -9.2830583 -8.180508e-06 8.5687412e-06 -1.9011946e-05 -1.4098319e-05 -9.2830583 0 Loop time of 1.44594 on 1 procs for 597 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28282922627 -9.2830582732 -9.2830582732 Force two-norm initial, final = 0.0570543 8.87345e-08 Force max component initial, final = 0.0554789 5.03399e-08 Final line search alpha, max atom move = 1 5.03399e-08 Iterations, force evaluations = 597 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 94.99 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.26 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 1.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.04 Other | | 0.0518 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1208506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208506 -9.2777764 -9.2777764 9.9427117 -2.0102763 2.4646809 29.37373 -9.2777764 0 1208600 -9.2782022 -9.2782022 -0.065128505 0.12361424 -0.45954843 0.14054867 -9.2782022 0 1208700 -9.2782061 -9.2782061 -0.02246896 -0.03833914 -0.020818303 -0.0082494368 -9.2782061 0 1208800 -9.2782061 -9.2782061 0.00028061298 0.00060673996 0.0023110208 -0.0020759218 -9.2782061 0 1208805 -9.2782061 -9.2782061 0.00010746197 0.00043099031 0.00022301084 -0.00033161526 -9.2782061 0 Loop time of 0.673755 on 1 procs for 299 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27777637778 -9.27820614351 -9.27820614351 Force two-norm initial, final = 0.0801044 2.02816e-06 Force max component initial, final = 0.0777797 1.14181e-06 Final line search alpha, max atom move = 1 1.14181e-06 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62822 | 0.62822 | 0.62822 | 0.0 | 93.24 Neigh | 0.011144 | 0.011144 | 0.011144 | 0.0 | 1.65 Comm | 0.0088224 | 0.0088224 | 0.0088224 | 0.0 | 1.31 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.05 Other | | 0.02519 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1208805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208805 -9.2723142 -9.2723142 11.489373 -2.5059588 3.5550998 33.418979 -9.2723142 0 1208900 -9.2728544 -9.2728544 -0.10311497 0.47119964 -1.2291017 0.44855715 -9.2728544 0 1209000 -9.2728555 -9.2728555 -0.0074991678 -0.019470569 -0.052856086 0.049829151 -9.2728555 0 1209100 -9.2728555 -9.2728555 0.13912031 0.15025 0.094220152 0.17289077 -9.2728555 0 1209200 -9.2728556 -9.2728556 0.0057400938 0.0052829856 -0.061822568 0.073759864 -9.2728556 0 1209300 -9.2728556 -9.2728556 0.0071366145 0.0041507045 0.0027232899 0.014535849 -9.2728556 0 1209400 -9.2728556 -9.2728556 0.00020811803 0.00020956608 0.00021183166 0.00020295634 -9.2728556 0 1209451 -9.2728556 -9.2728556 1.1572655e-05 -1.6818205e-05 1.1821529e-05 3.9714641e-05 -9.2728556 0 Loop time of 1.54567 on 1 procs for 646 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 = -9.27231419314 -9.27285555867 -9.27285555867 Force two-norm initial, final = 0.0913453 1.33499e-07 Force max component initial, final = 0.0885238 1.05196e-07 Final line search alpha, max atom move = 1 1.05196e-07 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 93.64 Neigh | 0.0084529 | 0.0084529 | 0.0084529 | 0.0 | 0.55 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 1.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.04 Other | | 0.07057 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1209451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209451 -9.2670872 -9.2670872 11.088714 -2.8765822 2.7450684 33.397656 -9.2670872 0 1209500 -9.2675962 -9.2675962 -0.43195751 -1.5072835 -1.1900721 1.4014831 -9.2675962 0 1209600 -9.2676097 -9.2676097 0.11639449 0.89814115 -0.32165113 -0.22730653 -9.2676097 0 1209700 -9.267615 -9.267615 -0.36572453 -0.40632398 -0.095388271 -0.59546133 -9.267615 0 1209800 -9.2676155 -9.2676155 -0.062239992 0.01418709 -0.10195077 -0.098956294 -9.2676155 0 1209900 -9.2676156 -9.2676156 0.00063206623 -0.0011764527 0.0031767657 -0.00010411432 -9.2676156 0 1210000 -9.2676156 -9.2676156 -0.0026598432 -0.0027337531 -0.0030398018 -0.0022059746 -9.2676156 0 1210100 -9.2676156 -9.2676156 8.7619527e-05 0.00018596764 -0.00016926723 0.00024615817 -9.2676156 0 1210167 -9.2676156 -9.2676156 -1.4387715e-07 -1.8931411e-07 -1.3394335e-07 -1.0837398e-07 -9.2676156 0 Loop time of 1.66143 on 1 procs for 716 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2670872482 -9.26761560199 -9.26761560199 Force two-norm initial, final = 0.0911569 5.69805e-09 Force max component initial, final = 0.0885066 1.22839e-09 Final line search alpha, max atom move = 0.5 6.14194e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 94.28 Neigh | 0.012091 | 0.012091 | 0.012091 | 0.0 | 0.73 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 1.21 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.04 Other | | 0.06198 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1210167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210167 -9.2623521 -9.2623521 10.534983 -2.5398691 2.9793504 31.165468 -9.2623521 0 1210200 -9.262786 -9.262786 4.3785638 7.8389456 0.63815998 4.6585859 -9.262786 0 1210300 -9.262815 -9.262815 0.22225218 0.25678773 0.29298175 0.11698706 -9.262815 0 1210400 -9.2628151 -9.2628151 -0.0088854216 -0.054407587 -0.057103969 0.084855292 -9.2628151 0 1210500 -9.2628152 -9.2628152 0.048793821 0.072671113 0.04679872 0.026911631 -9.2628152 0 1210600 -9.2628154 -9.2628154 0.01153228 -0.0041509178 -0.023876792 0.06262455 -9.2628154 0 1210700 -9.2628154 -9.2628154 0.0074505891 0.037663622 0.022017122 -0.037328976 -9.2628154 0 1210800 -9.2628154 -9.2628154 0.0020557751 -0.0055318348 0.0022600199 0.00943914 -9.2628154 0 1210900 -9.2628154 -9.2628154 0.000384736 4.9079033e-06 0.0002015903 0.00094770979 -9.2628154 0 1211000 -9.2628154 -9.2628154 0.00011725953 3.3771671e-05 -4.7427686e-05 0.00036543459 -9.2628154 0 1211054 -9.2628154 -9.2628154 -1.8760731e-05 -0.00014734596 -0.00010654625 0.00019761002 -9.2628154 0 Loop time of 2.33326 on 1 procs for 887 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26235213473 -9.26281538628 -9.26281538628 Force two-norm initial, final = 0.0851191 7.2765e-07 Force max component initial, final = 0.0826269 5.23905e-07 Final line search alpha, max atom move = 1 5.23905e-07 Iterations, force evaluations = 887 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1849 | 2.1849 | 2.1849 | 0.0 | 93.64 Neigh | 0.00806 | 0.00806 | 0.00806 | 0.0 | 0.35 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 1.10 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.04 Other | | 0.1137 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1211054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211054 -9.2583384 -9.2583384 8.5316859 -3.280142 1.8681546 27.007045 -9.2583384 0 1211100 -9.2586705 -9.2586705 1.9107336 3.8939809 1.1037152 0.73450476 -9.2586705 0 1211200 -9.2586825 -9.2586825 0.026489049 -0.029274765 0.03758146 0.071160451 -9.2586825 0 1211300 -9.2586826 -9.2586826 0.02046942 0.022223846 0.039578787 -0.00039437344 -9.2586826 0 1211400 -9.2586827 -9.2586827 0.0088758281 0.024546119 -0.020967615 0.02304898 -9.2586827 0 1211500 -9.2586827 -9.2586827 0.0059204807 0.0038415131 0.0067726828 0.007147246 -9.2586827 0 1211600 -9.2586827 -9.2586827 0.0081938253 0.0083327413 0.0085197381 0.0077289964 -9.2586827 0 1211700 -9.2586827 -9.2586827 0.0039148711 0.0037809999 0.0049326105 0.0030310028 -9.2586827 0 1211800 -9.2586827 -9.2586827 -0.022266776 -0.024535453 -0.025737199 -0.016527675 -9.2586827 0 1211900 -9.2586827 -9.2586827 -0.0012961997 0.0081053435 0.0021224697 -0.014116412 -9.2586827 0 1212000 -9.2586827 -9.2586827 0.0010798464 0.00076751724 0.001583852 0.00088816977 -9.2586827 0 1212100 -9.2586827 -9.2586827 -9.2283762e-06 4.622813e-05 -0.00040656803 0.00033265477 -9.2586827 0 1212200 -9.2586827 -9.2586827 1.5590361e-05 8.4037084e-05 -9.2741461e-05 5.5475458e-05 -9.2586827 0 1212262 -9.2586827 -9.2586827 -0.00048803784 -0.00099496778 -0.00014281075 -0.00032633497 -9.2586827 0 Loop time of 3.14458 on 1 procs for 1208 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25833841713 -9.25868267342 -9.25868267342 Force two-norm initial, final = 0.073889 2.81352e-06 Force max component initial, final = 0.0716339 2.64021e-06 Final line search alpha, max atom move = 1 2.64021e-06 Iterations, force evaluations = 1208 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9778 | 2.9778 | 2.9778 | 0.0 | 94.70 Neigh | 0.006681 | 0.006681 | 0.006681 | 0.0 | 0.21 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 1.07 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.04 Other | | 0.1248 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1212262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212262 -9.2550406 -9.2550406 7.9330839 -1.8892249 2.1793953 23.509081 -9.2550406 0 1212300 -9.2552729 -9.2552729 0.58236657 -0.5901704 0.75025043 1.5870197 -9.2552729 0 1212400 -9.255287 -9.255287 -0.4546037 -0.22586928 -1.2491092 0.1111674 -9.255287 0 1212500 -9.2552925 -9.2552925 -0.029385015 0.062845668 -0.61338839 0.46238768 -9.2552925 0 1212600 -9.2552938 -9.2552938 -0.11788261 0.008457026 -0.40187744 0.039772591 -9.2552938 0 1212700 -9.2552942 -9.2552942 -0.013334406 -0.023875216 -0.0028697562 -0.013258246 -9.2552942 0 1212800 -9.2552942 -9.2552942 -0.00079255748 0.0032661289 0.0082119151 -0.013855716 -9.2552942 0 1212900 -9.2552942 -9.2552942 -0.00010371756 0.001603791 -0.0015337188 -0.00038122485 -9.2552942 0 1213000 -9.2552942 -9.2552942 0.00084588499 0.0011805745 0.0012401087 0.00011697176 -9.2552942 0 1213053 -9.2552942 -9.2552942 -5.8394487e-05 -8.1909245e-05 -8.5845353e-05 -7.4288646e-06 -9.2552942 0 Loop time of 1.81985 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25504064398 -9.25529421966 -9.25529421966 Force two-norm initial, final = 0.0641088 3.46582e-07 Force max component initial, final = 0.0623783 2.27848e-07 Final line search alpha, max atom move = 1 2.27848e-07 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 94.64 Neigh | 0.0049694 | 0.0049694 | 0.0049694 | 0.0 | 0.27 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 1.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.04 Other | | 0.06956 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1213053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213053 -9.2524709 -9.2524709 5.7172985 -1.9253831 1.3155 17.761778 -9.2524709 0 1213100 -9.2526146 -9.2526146 0.12302469 -0.30352298 0.052333565 0.6202635 -9.2526146 0 1213200 -9.2526227 -9.2526227 0.0062142277 0.022894327 -0.0057305147 0.0014788704 -9.2526227 0 1213300 -9.2526227 -9.2526227 0.0010866787 0.00084713857 0.0013260946 0.0010868029 -9.2526227 0 1213400 -9.2526227 -9.2526227 6.4150636e-05 0.00016940651 -0.00018725018 0.00021029558 -9.2526227 0 1213408 -9.2526227 -9.2526227 2.9448965e-08 -2.6389843e-07 4.4005852e-07 -8.7813198e-08 -9.2526227 0 Loop time of 0.859619 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 = -9.25247085316 -9.25262269414 -9.25262269414 Force two-norm initial, final = 0.0485409 7.0552e-08 Force max component initial, final = 0.0471446 1.5125e-08 Final line search alpha, max atom move = 0.5 7.56252e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80925 | 0.80925 | 0.80925 | 0.0 | 94.14 Neigh | 0.0061007 | 0.0061007 | 0.0061007 | 0.0 | 0.71 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 1.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.04 Other | | 0.03328 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1213408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213408 -9.2506024 -9.2506024 3.5110515 -1.9049479 0.46349314 11.974609 -9.2506024 0 1213500 -9.250676 -9.250676 -0.13940692 -0.20952541 -0.001070197 -0.20762517 -9.250676 0 1213600 -9.2506765 -9.2506765 -0.055967106 -0.07431474 -0.046049017 -0.04753756 -9.2506765 0 1213700 -9.2506769 -9.2506769 -0.034629696 -0.038541911 0.010878505 -0.076225681 -9.2506769 0 1213800 -9.2506774 -9.2506774 0.018163018 0.014111442 0.016950451 0.02342716 -9.2506774 0 1213900 -9.2506775 -9.2506775 0.00065503798 0.00095359601 -0.0013076156 0.0023191335 -9.2506775 0 1213968 -9.2506775 -9.2506775 2.1104846e-06 4.5728913e-05 7.680232e-05 -0.00011619978 -9.2506775 0 Loop time of 1.32915 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 = -9.25060239221 -9.25067745866 -9.25067745866 Force two-norm initial, final = 0.0329493 9.39493e-07 Force max component initial, final = 0.0317919 3.085e-07 Final line search alpha, max atom move = 1 3.085e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 94.66 Neigh | 0.0032129 | 0.0032129 | 0.0032129 | 0.0 | 0.24 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.19 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.04 Other | | 0.05136 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1213968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213968 -9.2494275 -9.2494275 2.5886509 -0.90660192 0.56894473 8.1036099 -9.2494275 0 1214000 -9.2494581 -9.2494581 0.19326292 0.093191892 0.15842179 0.32817507 -9.2494581 0 1214100 -9.24946 -9.24946 -0.017492049 0.004642571 -0.027473145 -0.029645572 -9.24946 0 1214200 -9.24946 -9.24946 0.0069252351 0.02928827 0.0018088906 -0.010321456 -9.24946 0 1214300 -9.24946 -9.24946 0.0037949097 0.0062765297 0.0010297784 0.004078421 -9.24946 0 1214400 -9.24946 -9.24946 0.00017820297 0.00034507273 -0.0016216273 0.0018111634 -9.24946 0 1214431 -9.24946 -9.24946 0.00025669979 0.0003818184 0.00020958625 0.00017869473 -9.24946 0 Loop time of 1.05928 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24942747107 -9.24945997679 -9.24945997679 Force two-norm initial, final = 0.0221499 1.29123e-06 Force max component initial, final = 0.0215182 1.01401e-06 Final line search alpha, max atom move = 1 1.01401e-06 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 94.53 Neigh | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 0.33 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 1.21 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.04102 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214431 -9.2489361 -9.2489361 1.0877036 -0.36907216 0.2295807 3.4026023 -9.2489361 0 1214500 -9.2489419 -9.2489419 0.03923815 0.10449933 -0.12161938 0.1348345 -9.2489419 0 1214600 -9.2489419 -9.2489419 -0.011747012 -0.0017371286 -0.012985121 -0.020518788 -9.2489419 0 1214660 -9.2489419 -9.2489419 0.00056386967 0.00063676499 0.00036707496 0.00068776906 -9.2489419 0 Loop time of 0.500899 on 1 procs for 229 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24893610301 -9.24894192825 -9.24894192825 Force two-norm initial, final = 0.00929554 2.92692e-06 Force max component initial, final = 0.00903631 1.82651e-06 Final line search alpha, max atom move = 1 1.82651e-06 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47318 | 0.47318 | 0.47318 | 0.0 | 94.47 Neigh | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.37 Comm | 0.0061691 | 0.0061691 | 0.0061691 | 0.0 | 1.23 Output | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.04 Other | | 0.01945 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214660 -9.2491177 -9.2491177 -0.37172286 0.16070027 -0.097101896 -1.1787669 -9.2491177 0 1214700 -9.2491184 -9.2491184 0.0093966369 0.035457584 -0.0041015334 -0.0031661402 -9.2491184 0 1214800 -9.2491185 -9.2491185 0.00061743436 -0.001100398 0.002436828 0.00051587314 -9.2491185 0 1214900 -9.2491185 -9.2491185 -0.00018721515 -0.00011252215 -0.00017728589 -0.00027183743 -9.2491185 0 1215000 -9.2491185 -9.2491185 -2.3026898e-07 -4.1334266e-06 -4.5369439e-06 7.9795636e-06 -9.2491185 0 1215015 -9.2491185 -9.2491185 -8.3651309e-09 3.1585942e-08 -2.040977e-07 1.4741636e-07 -9.2491185 0 Loop time of 0.859895 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 = -9.24911774575 -9.24911845639 -9.24911845639 Force two-norm initial, final = 0.00323396 1.43903e-08 Force max component initial, final = 0.00313062 3.50187e-09 Final line search alpha, max atom move = 0.5 1.75094e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81633 | 0.81633 | 0.81633 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 1.17 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.04 Other | | 0.03308 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215015 -9.2499745 -9.2499745 -1.7946084 0.66834708 -0.41502627 -5.6371459 -9.2499745 0 1215100 -9.24999 -9.24999 0.014920803 -0.072307508 -0.024034009 0.14110393 -9.24999 0 1215200 -9.2499906 -9.2499906 0.047274545 0.15488466 0.068731369 -0.081792396 -9.2499906 0 1215300 -9.2499909 -9.2499909 0.08786705 0.087462115 0.064591483 0.11154755 -9.2499909 0 1215400 -9.2499911 -9.2499911 -0.029977923 -0.042991747 0.0070247343 -0.053966756 -9.2499911 0 1215500 -9.2499911 -9.2499911 0.0087992753 -0.0091589802 0.00020415723 0.035352649 -9.2499911 0 1215600 -9.2499911 -9.2499911 0.001129669 0.011091343 -0.004054439 -0.0036478969 -9.2499911 0 1215700 -9.2499911 -9.2499911 -0.0020032471 -0.0042839477 0.00090861436 -0.0026344082 -9.2499911 0 1215800 -9.2499911 -9.2499911 -0.0026454069 -0.0043203783 -0.0015017459 -0.0021140965 -9.2499911 0 1215900 -9.2499911 -9.2499911 -4.2469453e-06 1.6640393e-05 -1.2457659e-05 -1.692357e-05 -9.2499911 0 1216000 -9.2499911 -9.2499911 2.459144e-07 -4.0248763e-07 -1.547691e-06 2.6879218e-06 -9.2499911 0 1216072 -9.2499911 -9.2499911 1.9951061e-10 -7.1580089e-09 7.080927e-09 6.7561374e-10 -9.2499911 0 Loop time of 3.44531 on 1 procs for 1057 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24997451738 -9.24999109362 -9.24999109362 Force two-norm initial, final = 0.0154229 1.67571e-10 Force max component initial, final = 0.0149711 3.21352e-11 Final line search alpha, max atom move = 0.5 1.60676e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2373 | 3.2373 | 3.2373 | 0.0 | 93.96 Neigh | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.05 Comm | 0.0448 | 0.0448 | 0.0448 | 0.0 | 1.30 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.03 Other | | 0.1601 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216072 -9.2515188 -9.2515188 -3.8090916 1.1318017 -1.6587916 -10.900285 -9.2515188 0 1216100 -9.2515708 -9.2515708 0.11384827 -0.51671757 0.81133109 0.046931286 -9.2515708 0 1216200 -9.2515761 -9.2515761 -0.16724997 -0.0092515517 0.12234761 -0.61484598 -9.2515761 0 1216300 -9.2515771 -9.2515771 0.0077885597 0.065577307 -0.0068236983 -0.03538793 -9.2515771 0 1216400 -9.2515771 -9.2515771 -0.0090404215 -0.0078992152 -0.03657555 0.017353501 -9.2515771 0 1216500 -9.2515771 -9.2515771 -0.010816585 -0.0149702 -0.01263873 -0.004840824 -9.2515771 0 1216600 -9.2515771 -9.2515771 -0.0017547734 -0.0020827691 -0.002499878 -0.00068167326 -9.2515771 0 1216700 -9.2515771 -9.2515771 -0.00025571156 -0.00031263508 -0.00024545318 -0.00020904642 -9.2515771 0 1216778 -9.2515771 -9.2515771 -2.2530504e-08 -9.9173699e-06 1.0932038e-05 -1.0822596e-06 -9.2515771 0 Loop time of 1.51395 on 1 procs for 706 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2515187548 -9.25157710748 -9.25157710748 Force two-norm initial, final = 0.0299539 8.96699e-08 Force max component initial, final = 0.0289464 2.90264e-08 Final line search alpha, max atom move = 0.5 1.45132e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 94.71 Neigh | 0.0038726 | 0.0038726 | 0.0038726 | 0.0 | 0.26 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 1.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.05736 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1216778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216778 -9.2537703 -9.2537703 -4.5516326 1.5805568 -1.044283 -14.191172 -9.2537703 0 1216800 -9.2538692 -9.2538692 -0.11774438 0.2991037 -0.75819212 0.10585527 -9.2538692 0 1216900 -9.2538788 -9.2538788 0.077476118 0.097227818 -0.54031832 0.67551885 -9.2538788 0 1217000 -9.2538793 -9.2538793 0.054739097 -0.033208545 0.043395215 0.15403062 -9.2538793 0 1217100 -9.2538793 -9.2538793 0.0045421906 -0.015315586 0.0097095935 0.019232564 -9.2538793 0 1217200 -9.2538794 -9.2538794 0.0076381749 0.0013415348 0.006222023 0.015350967 -9.2538794 0 1217300 -9.2538794 -9.2538794 -0.00020915101 0.00076021154 0.002783624 -0.0041712886 -9.2538794 0 1217360 -9.2538794 -9.2538794 -0.00012387857 -0.00026655031 -0.00036986425 0.00026477885 -9.2538794 0 Loop time of 1.24596 on 1 procs for 582 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25377033865 -9.25387935211 -9.25387935211 Force two-norm initial, final = 0.0387952 1.40418e-06 Force max component initial, final = 0.0376788 9.81824e-07 Final line search alpha, max atom move = 1 9.81824e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 94.63 Neigh | 0.004034 | 0.004034 | 0.004034 | 0.0 | 0.32 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 1.30 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.04611 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1217360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217360 -9.2567303 -9.2567303 -5.2422028 2.7240799 -1.1797409 -17.270947 -9.2567303 0 1217400 -9.256894 -9.256894 0.23163452 -0.050560045 1.0557553 -0.31029174 -9.256894 0 1217500 -9.2569025 -9.2569025 -0.21334178 -0.31519721 -0.03428711 -0.29054102 -9.2569025 0 1217600 -9.2569033 -9.2569033 0.029031411 -0.16200071 0.18751227 0.061582673 -9.2569033 0 1217700 -9.2569037 -9.2569037 -0.12453793 -0.15144519 -0.178245 -0.043923614 -9.2569037 0 1217800 -9.2569037 -9.2569037 -0.0043239261 -0.0050068129 -0.0043125755 -0.0036523899 -9.2569037 0 1217900 -9.2569037 -9.2569037 -6.4037543e-05 0.00011591333 0.00052724803 -0.00083527399 -9.2569037 0 1218000 -9.2569037 -9.2569037 0.00017878052 0.00014281514 3.9188258e-05 0.00035433817 -9.2569037 0 1218071 -9.2569037 -9.2569037 -4.9421196e-08 -5.9295105e-07 -7.1156064e-07 1.1562481e-06 -9.2569037 0 Loop time of 1.47789 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2567303012 -9.25690368003 -9.25690368003 Force two-norm initial, final = 0.0475502 4.90797e-09 Force max component initial, final = 0.0458457 3.06932e-09 Final line search alpha, max atom move = 0.5 1.53466e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 94.57 Neigh | 0.0039768 | 0.0039768 | 0.0039768 | 0.0 | 0.27 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 1.24 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.04 Other | | 0.05726 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1218071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218071 -9.2603995 -9.2603995 -7.0949361 2.2042331 -1.6407248 -21.848317 -9.2603995 0 1218100 -9.2606441 -9.2606441 0.87064056 2.3250859 0.1340122 0.15282359 -9.2606441 0 1218200 -9.2606693 -9.2606693 -0.026162039 -0.04750737 -0.025265311 -0.0057134358 -9.2606693 0 1218300 -9.2606693 -9.2606693 0.0070279057 0.0050330544 0.013386092 0.0026645709 -9.2606693 0 1218400 -9.2606693 -9.2606693 -0.0069560453 -0.0081507948 -0.0071006989 -0.0056166423 -9.2606693 0 1218500 -9.2606693 -9.2606693 0.00046670771 0.00049764009 0.00033043987 0.00057204317 -9.2606693 0 1218600 -9.2606693 -9.2606693 -3.8080524e-05 -2.3042171e-05 -0.00018058966 8.9390254e-05 -9.2606693 0 1218635 -9.2606693 -9.2606693 -9.8825811e-06 -1.3119528e-05 -9.314463e-06 -7.2137518e-06 -9.2606693 0 Loop time of 1.2516 on 1 procs for 564 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26039949533 -9.26066933362 -9.26066933362 Force two-norm initial, final = 0.0596699 4.93164e-08 Force max component initial, final = 0.057981 3.48027e-08 Final line search alpha, max atom move = 1 3.48027e-08 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 94.63 Neigh | 0.0044689 | 0.0044689 | 0.0044689 | 0.0 | 0.36 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 1.19 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.04 Other | | 0.04714 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1218635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218635 -9.2647527 -9.2647527 -8.1875091 2.5973443 -2.1556919 -25.00418 -9.2647527 0 1218700 -9.2651057 -9.2651057 -0.10008169 0.13710205 -0.35200996 -0.085337164 -9.2651057 0 1218800 -9.2651117 -9.2651117 0.14574866 -0.057866144 0.16080892 0.33430322 -9.2651117 0 1218900 -9.2651127 -9.2651127 0.14131455 0.24280484 0.32801403 -0.14687522 -9.2651127 0 1219000 -9.2651137 -9.2651137 -0.14400499 0.045087847 -0.040918721 -0.43618411 -9.2651137 0 1219100 -9.2651142 -9.2651142 -0.13110397 -0.08776897 -0.12751712 -0.1780258 -9.2651142 0 1219200 -9.2651142 -9.2651142 -0.044576529 -0.065488007 -0.041490966 -0.026750614 -9.2651142 0 1219300 -9.2651142 -9.2651142 -0.010664805 -0.012890522 -0.029281946 0.010178054 -9.2651142 0 1219400 -9.2651142 -9.2651142 -0.0031802828 -0.0042195518 -0.0028176488 -0.0025036477 -9.2651142 0 1219499 -9.2651142 -9.2651142 -0.00058054269 -0.0006619303 -0.00098807038 -9.1627399e-05 -9.2651142 0 Loop time of 1.96919 on 1 procs for 864 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26475267751 -9.26511424895 -9.26511424895 Force two-norm initial, final = 0.0683703 3.1703e-06 Force max component initial, final = 0.0663331 2.62034e-06 Final line search alpha, max atom move = 1 2.62034e-06 Iterations, force evaluations = 864 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8421 | 1.8421 | 1.8421 | 0.0 | 93.55 Neigh | 0.015365 | 0.015365 | 0.015365 | 0.0 | 0.78 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 1.19 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.08739 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1219499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219499 -9.2697073 -9.2697073 -9.6705984 1.4165468 -2.1805674 -28.247775 -9.2697073 0 1219500 -9.269726 -9.269726 3.8641324 6.8615795 5.3655793 -0.63476172 -9.269726 0 1219600 -9.2701602 -9.2701602 0.19419537 -0.11006763 0.25545096 0.43720277 -9.2701602 0 1219700 -9.2701621 -9.2701621 -0.18205973 -0.27517699 -0.22490273 -0.046099474 -9.2701621 0 1219800 -9.2701626 -9.2701626 -0.11807312 -0.11397375 -0.12539658 -0.11484902 -9.2701626 0 1219900 -9.2701634 -9.2701634 -0.055153753 -0.032649469 -0.14395545 0.011143661 -9.2701634 0 1220000 -9.2701634 -9.2701634 -0.0006986427 0.0073843618 -0.010665575 0.0011852847 -9.2701634 0 1220100 -9.2701634 -9.2701634 -0.00014334651 -2.3183486e-05 -0.00018154705 -0.000225309 -9.2701634 0 1220200 -9.2701634 -9.2701634 -3.8612327e-07 1.0791839e-06 9.55537e-07 -3.1930907e-06 -9.2701634 0 1220205 -9.2701634 -9.2701634 -4.5397754e-09 7.3081861e-07 -7.5398669e-07 9.5487555e-09 -9.2701634 0 Loop time of 2.12811 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26970727339 -9.27016340869 -9.27016340869 Force two-norm initial, final = 0.0768097 6.6256e-09 Force max component initial, final = 0.0749085 1.99865e-09 Final line search alpha, max atom move = 0.5 9.99327e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.008 | 2.008 | 2.008 | 0.0 | 94.35 Neigh | 0.011615 | 0.011615 | 0.011615 | 0.0 | 0.55 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.90 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.08853 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1220205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220205 -9.2750232 -9.2750232 -9.7581026 1.4322995 -2.2732021 -28.433405 -9.2750232 0 1220300 -9.2755047 -9.2755047 0.011767273 0.034139261 0.01794406 -0.016781502 -9.2755047 0 1220400 -9.2755072 -9.2755072 -0.015950834 -0.027254251 -0.0051732793 -0.015424972 -9.2755072 0 1220500 -9.2755072 -9.2755072 -0.0012648643 -0.0016054573 -0.0030476174 0.00085848186 -9.2755072 0 1220600 -9.2755072 -9.2755072 -7.3279182e-05 0.00055016213 -3.4320963e-05 -0.00073567871 -9.2755072 0 1220700 -9.2755072 -9.2755072 -0.00039712966 0.00031670604 -0.00054264364 -0.00096545138 -9.2755072 0 1220775 -9.2755072 -9.2755072 0.0003833792 0.00081608627 -0.0003914177 0.00072546904 -9.2755072 0 Loop time of 1.41228 on 1 procs for 570 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27502321074 -9.27550719609 -9.27550719609 Force two-norm initial, final = 0.0774133 3.20135e-06 Force max component initial, final = 0.075367 2.16197e-06 Final line search alpha, max atom move = 1 2.16197e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 93.92 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 1.60 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 1.10 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.04 Other | | 0.04714 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1220775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220775 -9.2802366 -9.2802366 -9.385832 1.855063 -2.9569447 -27.055614 -9.2802366 0 1220800 -9.2806415 -9.2806415 5.2609699 3.616567 4.2558852 7.9104576 -9.2806415 0 1220900 -9.2806801 -9.2806801 0.11287857 0.13312464 0.23573072 -0.030219663 -9.2806801 0 1221000 -9.2806803 -9.2806803 -0.086169462 -0.1361198 -0.10671873 -0.01566986 -9.2806803 0 1221100 -9.2806803 -9.2806803 -0.048643327 -0.0033773786 -0.049154582 -0.09339802 -9.2806803 0 1221200 -9.2806804 -9.2806804 0.014424219 0.015992086 0.0030878974 0.024192674 -9.2806804 0 1221300 -9.2806804 -9.2806804 -0.0029005905 -0.0041030497 -0.0020478103 -0.0025509114 -9.2806804 0 1221400 -9.2806804 -9.2806804 0.00014387831 0.00028324638 0.00018309008 -3.4701532e-05 -9.2806804 0 1221408 -9.2806804 -9.2806804 -3.783695e-07 -1.0432498e-05 -1.4146664e-05 2.3444054e-05 -9.2806804 0 Loop time of 1.49147 on 1 procs for 633 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28023656329 -9.2806803958 -9.2806803958 Force two-norm initial, final = 0.0739409 1.30684e-07 Force max component initial, final = 0.0716832 6.2118e-08 Final line search alpha, max atom move = 1 6.2118e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 94.30 Neigh | 0.010364 | 0.010364 | 0.010364 | 0.0 | 0.69 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 1.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.05648 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1221408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221408 -9.2847085 -9.2847085 -7.6007525 1.4949523 -1.9451658 -22.352044 -9.2847085 0 1221500 -9.2850082 -9.2850082 -0.28195446 -0.18176047 -0.28825522 -0.37584769 -9.2850082 0 1221600 -9.2850094 -9.2850094 0.082007496 -0.035596394 0.24052913 0.041089751 -9.2850094 0 1221700 -9.2850101 -9.2850101 -0.02645716 0.046568708 -0.15744991 0.03150972 -9.2850101 0 1221800 -9.2850105 -9.2850105 -0.015194784 -0.15641628 0.23678226 -0.12595033 -9.2850105 0 1221900 -9.2850106 -9.2850106 -0.00046395026 0.00033002259 -0.00084392975 -0.00087794363 -9.2850106 0 1222000 -9.2850106 -9.2850106 -2.2615231e-07 -1.1597349e-06 -1.3433393e-06 1.8246172e-06 -9.2850106 0 1222030 -9.2850106 -9.2850106 -7.7552955e-08 1.3116632e-06 -2.8281054e-07 -1.2615115e-06 -9.2850106 0 Loop time of 1.35104 on 1 procs for 622 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28470854189 -9.28501056833 -9.28501056833 Force two-norm initial, final = 0.0609572 5.10569e-09 Force max component initial, final = 0.0591969 3.47222e-09 Final line search alpha, max atom move = 1 3.47222e-09 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2728 | 1.2728 | 1.2728 | 0.0 | 94.21 Neigh | 0.0086172 | 0.0086172 | 0.0086172 | 0.0 | 0.64 Comm | 0.016862 | 0.016862 | 0.016862 | 0.0 | 1.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.05208 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1222030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222030 -9.2875544 -9.2875544 -5.0236504 -0.15683824 -1.0985345 -13.815578 -9.2875544 0 1222100 -9.2876618 -9.2876618 0.829337 0.70019734 1.8622166 -0.074402876 -9.2876618 0 1222200 -9.2876663 -9.2876663 0.14381604 0.11810149 0.37354503 -0.060198404 -9.2876663 0 1222300 -9.2876669 -9.2876669 0.050824416 0.031892284 0.16262408 -0.042043114 -9.2876669 0 1222400 -9.2876671 -9.2876671 0.071718788 0.046835712 0.13503494 0.033285713 -9.2876671 0 1222500 -9.2876671 -9.2876671 -0.036523045 -0.012921074 -0.044758901 -0.05188916 -9.2876671 0 1222600 -9.2876671 -9.2876671 0.0013060998 -0.0014631996 0.001078816 0.004302683 -9.2876671 0 1222700 -9.2876671 -9.2876671 3.8303272e-07 1.5813931e-05 4.2868747e-06 -1.8951707e-05 -9.2876671 0 1222736 -9.2876671 -9.2876671 -6.6850056e-09 1.0169545e-07 -6.972466e-08 -5.2025806e-08 -9.2876671 0 Loop time of 1.57059 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28755444215 -9.28766710603 -9.28766710603 Force two-norm initial, final = 0.0375784 1.99652e-08 Force max component initial, final = 0.0365773 4.74684e-09 Final line search alpha, max atom move = 0.5 2.37342e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 94.71 Neigh | 0.0053508 | 0.0053508 | 0.0053508 | 0.0 | 0.34 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 1.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.0583 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1222736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222736 -9.2879718 -9.2879718 -0.52568889 -0.26420428 0.13050124 -1.4433636 -9.2879718 0 1222800 -9.2879729 -9.2879729 -0.027006093 0.013291199 -0.019498779 -0.074810697 -9.2879729 0 1222900 -9.287973 -9.287973 -0.019653554 -0.021179669 0.0037448851 -0.041525879 -9.287973 0 1223000 -9.287973 -9.287973 -0.0077240111 -0.00063847037 -0.0081890202 -0.014344543 -9.287973 0 1223100 -9.287973 -9.287973 0.0020131937 0.0031017766 -0.001124143 0.0040619476 -9.287973 0 1223200 -9.287973 -9.287973 0.00049202524 0.001004372 0.0016286434 -0.0011569396 -9.287973 0 1223264 -9.287973 -9.287973 0.00053771399 0.0010007516 0.00035614524 0.0002562451 -9.287973 0 Loop time of 1.63402 on 1 procs for 528 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28797182534 -9.28797297218 -9.28797297218 Force two-norm initial, final = 0.0039873 2.93081e-06 Force max component initial, final = 0.0038206 2.64895e-06 Final line search alpha, max atom move = 1 2.64895e-06 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5626 | 1.5626 | 1.5626 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 0.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Other | | 0.05774 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223264 -9.2857992 -9.2857992 4.3912481 -0.41264904 1.4731628 12.113231 -9.2857992 0 1223300 -9.2858747 -9.2858747 -0.41417673 -0.55781781 -0.41868174 -0.26603065 -9.2858747 0 1223400 -9.2858783 -9.2858783 -0.21449405 -0.31111059 -0.47489832 0.14252676 -9.2858783 0 1223500 -9.285879 -9.285879 0.025234016 0.10495804 -0.020833705 -0.0084222918 -9.285879 0 1223600 -9.285879 -9.285879 0.030039275 0.014406846 0.037213788 0.038497191 -9.285879 0 1223700 -9.285879 -9.285879 -0.029485969 -0.076835989 0.024010073 -0.03563199 -9.285879 0 1223800 -9.285879 -9.285879 -0.0006140224 -0.00038857345 -0.0008150599 -0.00063843385 -9.285879 0 1223815 -9.285879 -9.285879 -0.00026048038 0.00010994521 -0.00062421073 -0.00026717561 -9.285879 0 Loop time of 1.7734 on 1 procs for 551 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 = -9.28579924525 -9.28587899502 -9.28587899502 Force two-norm initial, final = 0.0331077 1.87423e-06 Force max component initial, final = 0.0320632 1.65246e-06 Final line search alpha, max atom move = 1 1.65246e-06 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 96.41 Neigh | 0.0040092 | 0.0040092 | 0.0040092 | 0.0 | 0.23 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 0.81 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.03 Other | | 0.04462 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1223815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223815 -9.2816656 -9.2816656 7.8977822 -1.9745468 2.4005063 23.267387 -9.2816656 0 1223900 -9.2819413 -9.2819413 0.45219474 0.69106811 1.1327886 -0.46727247 -9.2819413 0 1224000 -9.2819445 -9.2819445 0.10562078 0.13797581 0.14502993 0.033856616 -9.2819445 0 1224100 -9.2819446 -9.2819446 0.057037393 0.072916341 0.052596684 0.045599154 -9.2819446 0 1224200 -9.2819446 -9.2819446 -0.091713238 -0.11760945 -0.13590407 -0.021626196 -9.2819446 0 1224300 -9.2819447 -9.2819447 0.0011249847 -0.0021625111 -0.0037959838 0.0093334488 -9.2819447 0 1224400 -9.2819447 -9.2819447 0.00019922808 0.00025191302 0.00022001688 0.00012575433 -9.2819447 0 1224500 -9.2819447 -9.2819447 -5.9876414e-05 0.00016287582 0.00024089025 -0.00058339531 -9.2819447 0 1224600 -9.2819447 -9.2819447 -4.180307e-07 -7.391442e-07 -7.3531665e-07 2.2036874e-07 -9.2819447 0 1224606 -9.2819447 -9.2819447 -1.2895376e-06 -8.7682541e-07 -8.1565897e-07 -2.1761285e-06 -9.2819447 0 Loop time of 2.05166 on 1 procs for 791 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 = -9.28166556525 -9.28194466431 -9.28194466431 Force two-norm initial, final = 0.0636417 8.26782e-09 Force max component initial, final = 0.0615978 5.76066e-09 Final line search alpha, max atom move = 1 5.76066e-09 Iterations, force evaluations = 791 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 93.75 Neigh | 0.005656 | 0.005656 | 0.005656 | 0.0 | 0.28 Comm | 0.0289 | 0.0289 | 0.0289 | 0.0 | 1.41 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.09273 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224606 -9.2765259 -9.2765259 10.204896 -2.5859097 2.9741387 30.22646 -9.2765259 0 1224700 -9.276967 -9.276967 0.70647842 1.8772743 1.140426 -0.89826502 -9.276967 0 1224800 -9.2769771 -9.2769771 -0.013330677 -0.027227701 0.072404352 -0.085168681 -9.2769771 0 1224900 -9.2769772 -9.2769772 0.0076231485 0.0050041806 0.0068018035 0.011063461 -9.2769772 0 1225000 -9.2769773 -9.2769773 0.0032350035 0.0045642242 0.0027445837 0.0023962025 -9.2769773 0 1225055 -9.2769773 -9.2769773 -0.00085889875 -0.00065674914 -0.00098019339 -0.00093975372 -9.2769773 0 Loop time of 1.03806 on 1 procs for 449 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27652589464 -9.27697725872 -9.27697725872 Force two-norm initial, final = 0.0826308 4.07319e-06 Force max component initial, final = 0.0800444 2.5965e-06 Final line search alpha, max atom move = 1 2.5965e-06 Iterations, force evaluations = 449 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97817 | 0.97817 | 0.97817 | 0.0 | 94.23 Neigh | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 0.75 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 1.22 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.03896 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1225055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225055 -9.2712121 -9.2712121 11.277438 -2.1591576 3.1214669 32.870004 -9.2712121 0 1225100 -9.2717154 -9.2717154 0.19622485 0.28585828 0.21364364 0.089172637 -9.2717154 0 1225200 -9.2717331 -9.2717331 0.19508683 0.41598751 -0.15976107 0.32903405 -9.2717331 0 1225300 -9.2717344 -9.2717344 0.077778566 0.057507874 0.063703293 0.11212453 -9.2717344 0 1225400 -9.2717349 -9.2717349 0.041132491 0.067227622 -0.051408091 0.10757794 -9.2717349 0 1225500 -9.271735 -9.271735 -0.00064670456 0.00080117225 0.00046217466 -0.0032034606 -9.271735 0 1225600 -9.271735 -9.271735 -0.0014525239 -0.0029977152 -0.00046613059 -0.00089372595 -9.271735 0 1225700 -9.271735 -9.271735 7.208289e-05 4.2846382e-05 0.00010313719 7.0265104e-05 -9.271735 0 1225800 -9.271735 -9.271735 -2.4836744e-05 4.7579976e-05 -8.1523755e-05 -4.0566453e-05 -9.271735 0 1225900 -9.271735 -9.271735 -2.5198477e-07 4.5578362e-07 -4.2582701e-07 -7.8591093e-07 -9.271735 0 1226000 -9.271735 -9.271735 -5.7020529e-09 6.5212168e-09 -4.2712276e-09 -1.9356148e-08 -9.271735 0 1226067 -9.271735 -9.271735 -3.5270206e-11 -3.5598599e-13 -8.3432502e-11 -2.2022131e-11 -9.271735 0 Loop time of 2.40353 on 1 procs for 1012 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27121213652 -9.27173504094 -9.27173504094 Force two-norm initial, final = 0.0896888 3.10943e-13 Force max component initial, final = 0.087078 2.21106e-13 Final line search alpha, max atom move = 1 2.21106e-13 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2393 | 2.2393 | 2.2393 | 0.0 | 93.17 Neigh | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 0.37 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 1.14 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.04 Other | | 0.1267 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1226067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226067 -9.274713 -9.274713 -6.0766618 -1.2733807 0.084949706 -17.041554 -9.274713 0 1226100 -9.2748649 -9.2748649 -0.15950269 0.17909868 -0.13202359 -0.52558315 -9.2748649 0 1226200 -9.2748731 -9.2748731 0.023305123 0.15233699 0.35034127 -0.43276289 -9.2748731 0 1226300 -9.2748754 -9.2748754 -0.24625575 -0.35199323 -0.33931279 -0.047461226 -9.2748754 0 1226400 -9.2748768 -9.2748768 0.092687587 0.10972907 -0.015215922 0.18354962 -9.2748768 0 1226500 -9.274878 -9.274878 0.0073274111 0.016112547 -0.0058092152 0.011678902 -9.274878 0 1226600 -9.274878 -9.274878 0.00042460866 0.0066524019 0.00024129994 -0.0056198759 -9.274878 0 1226700 -9.274878 -9.274878 2.4997644e-05 -1.7792296e-05 0.00018202655 -8.9241324e-05 -9.274878 0 1226773 -9.274878 -9.274878 -9.1198775e-08 -8.9098746e-08 2.7818652e-07 -4.626841e-07 -9.274878 0 Loop time of 1.60974 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27471302337 -9.27487797894 -9.27487797894 Force two-norm initial, final = 0.0463207 8.98621e-08 Force max component initial, final = 0.0451657 1.89575e-08 Final line search alpha, max atom move = 0.5 9.47875e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 92.65 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 2.33 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 1.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.06066 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226773 -9.2695136 -9.2695136 10.259464 -3.4552718 3.5313846 30.70228 -9.2695136 0 1226800 -9.2699211 -9.2699211 0.17822471 0.35909365 0.24982779 -0.074247305 -9.2699211 0 1226900 -9.2699652 -9.2699652 -0.14709318 -0.036427188 -0.15847133 -0.24638103 -9.2699652 0 1227000 -9.269966 -9.269966 -0.094725859 -0.11283538 -0.041482308 -0.12985989 -9.269966 0 1227100 -9.2699661 -9.2699661 0.0086032036 -0.01829801 -0.019136536 0.063244157 -9.2699661 0 1227200 -9.2699662 -9.2699662 0.0086947639 0.0078264654 0.005061832 0.013195994 -9.2699662 0 1227300 -9.2699662 -9.2699662 -1.8070337e-05 -7.1047917e-05 -2.257225e-05 3.9409157e-05 -9.2699662 0 1227335 -9.2699662 -9.2699662 -7.4423379e-07 3.8401476e-07 6.2312919e-07 -3.2398453e-06 -9.2699662 0 Loop time of 1.20847 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 = -9.26951358714 -9.26996619289 -9.26996619289 Force two-norm initial, final = 0.0842634 1.90539e-08 Force max component initial, final = 0.0813497 8.58398e-09 Final line search alpha, max atom move = 1 8.58398e-09 Iterations, force evaluations = 562 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.27 Neigh | 0.0067332 | 0.0067332 | 0.0067332 | 0.0 | 0.56 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 1.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.04 Other | | 0.04686 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1227335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227335 -9.2650848 -9.2650848 9.7422942 -3.1699016 3.8789066 28.517877 -9.2650848 0 1227400 -9.2654602 -9.2654602 -0.093657831 0.12789568 0.78649213 -1.1953613 -9.2654602 0 1227500 -9.2654695 -9.2654695 0.057717281 0.40694439 -0.22613374 -0.0076587981 -9.2654695 0 1227600 -9.2654713 -9.2654713 -0.040779579 0.064578208 0.38456694 -0.57148388 -9.2654713 0 1227700 -9.2654724 -9.2654724 -0.077246049 0.20567794 0.15361852 -0.59103461 -9.2654724 0 1227800 -9.2654727 -9.2654727 -0.015842763 0.0067792738 -0.015398484 -0.038909079 -9.2654727 0 1227900 -9.2654727 -9.2654727 -0.0038550312 -0.0055899244 -0.0041657115 -0.0018094576 -9.2654727 0 1228000 -9.2654727 -9.2654727 -0.0020038848 -0.0023852801 -0.0059524548 0.0023260805 -9.2654727 0 1228032 -9.2654727 -9.2654727 -0.00040734152 -0.00040166525 -0.0002155089 -0.0006048504 -9.2654727 0 Loop time of 1.99655 on 1 procs for 697 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26508480975 -9.26547266632 -9.26547266632 Force two-norm initial, final = 0.0784405 2.52486e-06 Force max component initial, final = 0.0755919 1.60323e-06 Final line search alpha, max atom move = 1 1.60323e-06 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8852 | 1.8852 | 1.8852 | 0.0 | 94.42 Neigh | 0.0062087 | 0.0062087 | 0.0062087 | 0.0 | 0.31 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.96 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.08508 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228032 -9.2613332 -9.2613332 8.115094 -3.0882493 2.7905423 24.642989 -9.2613332 0 1228100 -9.2616185 -9.2616185 -0.071282909 -0.072436744 -0.080512299 -0.060899683 -9.2616185 0 1228200 -9.2616231 -9.2616231 -0.023807482 0.0012700794 -0.055150029 -0.017542498 -9.2616231 0 1228300 -9.2616231 -9.2616231 -0.0069442893 -0.011993664 -0.0076856697 -0.0011535345 -9.2616231 0 1228400 -9.2616231 -9.2616231 -0.00063241478 -0.0016118538 -0.0020091434 0.0017237529 -9.2616231 0 1228410 -9.2616231 -9.2616231 0.00022637241 0.00020337911 0.00018141079 0.00029432734 -9.2616231 0 Loop time of 0.824482 on 1 procs for 378 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 = -9.26133320012 -9.26162312086 -9.26162312086 Force two-norm initial, final = 0.0677038 1.32576e-06 Force max component initial, final = 0.0653462 7.80456e-07 Final line search alpha, max atom move = 1 7.80456e-07 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77846 | 0.77846 | 0.77846 | 0.0 | 94.42 Neigh | 0.0050662 | 0.0050662 | 0.0050662 | 0.0 | 0.61 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 1.22 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.04 Other | | 0.03054 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228410 -9.258294 -9.258294 7.2306157 -1.8990138 2.5061601 21.084701 -9.258294 0 1228500 -9.2585039 -9.2585039 -0.12254826 -0.11946738 0.44616154 -0.69433893 -9.2585039 0 1228600 -9.2585046 -9.2585046 -0.012541576 -0.0048962696 -0.027546788 -0.0051816687 -9.2585046 0 1228700 -9.2585046 -9.2585046 0.022927813 0.053852045 -0.02893982 0.043871212 -9.2585046 0 1228800 -9.2585046 -9.2585046 0.00013084877 0.0013185582 -0.00070186486 -0.00022414703 -9.2585046 0 1228900 -9.2585046 -9.2585046 -0.001462957 -0.0011303895 -0.002330293 -0.00092818856 -9.2585046 0 1228946 -9.2585046 -9.2585046 4.9796795e-05 0.00019015211 -0.00015948888 0.00011872715 -9.2585046 0 Loop time of 1.31324 on 1 procs for 536 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25829400196 -9.2585046374 -9.2585046374 Force two-norm initial, final = 0.0576814 7.42332e-07 Force max component initial, final = 0.0559294 5.04584e-07 Final line search alpha, max atom move = 1 5.04584e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 93.38 Neigh | 0.0046844 | 0.0046844 | 0.0046844 | 0.0 | 0.36 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 1.03 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.04 Other | | 0.06812 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1228946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228946 -9.2560287 -9.2560287 4.9858975 -1.8491889 1.4996739 15.307207 -9.2560287 0 1229000 -9.2561408 -9.2561408 0.040511181 0.085721676 0.0054299116 0.030381954 -9.2561408 0 1229100 -9.2561433 -9.2561433 -0.085313995 -0.065387564 -0.064312435 -0.12624199 -9.2561433 0 1229200 -9.2561433 -9.2561433 -0.00016824266 -0.00098173668 0.00048620765 -9.198942e-06 -9.2561433 0 1229227 -9.2561433 -9.2561433 -6.8864556e-05 -0.00012908885 5.8050195e-05 -0.00013555502 -9.2561433 0 Loop time of 0.646695 on 1 procs for 281 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25602872465 -9.25614329653 -9.25614329653 Force two-norm initial, final = 0.0419707 6.84666e-07 Force max component initial, final = 0.0406173 3.59689e-07 Final line search alpha, max atom move = 1 3.59689e-07 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59567 | 0.59567 | 0.59567 | 0.0 | 92.11 Neigh | 0.005347 | 0.005347 | 0.005347 | 0.0 | 0.83 Comm | 0.0073624 | 0.0073624 | 0.0073624 | 0.0 | 1.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.04 Other | | 0.03802 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1229227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229227 -9.2544639 -9.2544639 2.7872907 -1.736282 0.51152611 9.5866278 -9.2544639 0 1229300 -9.2545124 -9.2545124 -0.12061386 -0.021634017 -0.41916992 0.078962361 -9.2545124 0 1229400 -9.2545134 -9.2545134 -0.011963365 -0.0048990841 -0.009203087 -0.021787923 -9.2545134 0 1229500 -9.2545135 -9.2545135 -0.013403289 -0.030023307 0.0092340818 -0.019420641 -9.2545135 0 1229600 -9.2545136 -9.2545136 0.051047097 0.064257851 0.050711818 0.038171622 -9.2545136 0 1229700 -9.2545136 -9.2545136 0.00036887384 0.00036734121 -0.00011161127 0.00085089156 -9.2545136 0 1229758 -9.2545136 -9.2545136 0.00045879065 0.00089538954 0.00065684636 -0.00017586396 -9.2545136 0 Loop time of 1.13951 on 1 procs for 531 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25446385172 -9.25451357986 -9.25451357986 Force two-norm initial, final = 0.0265033 2.98791e-06 Force max component initial, final = 0.0254435 2.37678e-06 Final line search alpha, max atom move = 1 2.37678e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 94.72 Neigh | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.21 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 1.20 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.04 Other | | 0.04362 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1229758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229758 -9.2536099 -9.2536099 1.8597979 -0.69196999 0.5316961 5.7396675 -9.2536099 0 1229800 -9.2536259 -9.2536259 -0.05738542 -0.027946061 -0.031130995 -0.1130792 -9.2536259 0 1229900 -9.2536265 -9.2536265 0.0028305452 -0.0049748156 -0.0040982571 0.017564708 -9.2536265 0 1230000 -9.2536265 -9.2536265 -0.00045250596 0.0014050717 0.0011799826 -0.0039425722 -9.2536265 0 1230100 -9.2536265 -9.2536265 6.8916291e-06 -4.030818e-05 -3.5332211e-05 9.6315278e-05 -9.2536265 0 1230148 -9.2536265 -9.2536265 -9.3795759e-06 -1.4689489e-05 -5.3748218e-06 -8.0744167e-06 -9.2536265 0 Loop time of 0.818455 on 1 procs for 390 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 = -9.25360986729 -9.25362645989 -9.25362645989 Force two-norm initial, final = 0.015731 4.94503e-08 Force max component initial, final = 0.0152354 3.89955e-08 Final line search alpha, max atom move = 1 3.89955e-08 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77323 | 0.77323 | 0.77323 | 0.0 | 94.47 Neigh | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 0.36 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 1.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.04 Other | | 0.0317 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230148 -9.2534558 -9.2534558 0.35056737 -0.10953822 0.087968278 1.073272 -9.2534558 0 1230200 -9.2534563 -9.2534563 0.0065756229 0.0056999059 -0.0037027962 0.017729759 -9.2534563 0 1230300 -9.2534563 -9.2534563 0.0067658581 0.016536778 0.027591391 -0.023830595 -9.2534563 0 1230400 -9.2534564 -9.2534564 0.0010610826 0.0079502934 -0.007902253 0.0031352075 -9.2534564 0 1230500 -9.2534564 -9.2534564 0.00043373303 0.00064837577 -0.00064984066 0.001302664 -9.2534564 0 1230558 -9.2534564 -9.2534564 -3.4754137e-05 -2.0642551e-05 -5.5787091e-05 -2.783277e-05 -9.2534564 0 Loop time of 0.844982 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25345575889 -9.25345635132 -9.25345635132 Force two-norm initial, final = 0.00293371 3.95065e-07 Force max component initial, final = 0.00284914 1.48096e-07 Final line search alpha, max atom move = 0.5 7.40482e-08 Iterations, force evaluations = 410 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80174 | 0.80174 | 0.80174 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 1.20 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.03265 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230558 -9.2539958 -9.2539958 -1.1192429 0.45727137 -0.34044762 -3.4745524 -9.2539958 0 1230600 -9.2540019 -9.2540019 0.095521158 0.036115138 0.15196509 0.098483253 -9.2540019 0 1230700 -9.2540021 -9.2540021 -0.0037014221 -0.0041270327 -0.0029222739 -0.0040549597 -9.2540021 0 1230800 -9.2540021 -9.2540021 -0.0013218115 -0.0018971369 -0.00052454748 -0.0015437502 -9.2540021 0 1230900 -9.2540021 -9.2540021 -0.00022018054 0.00014869149 0.00057785513 -0.0013870882 -9.2540021 0 1230913 -9.2540021 -9.2540021 -7.4140399e-08 -1.6979395e-06 2.2747991e-06 -7.9928078e-07 -9.2540021 0 Loop time of 0.725938 on 1 procs for 355 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 = -9.25399580523 -9.25400208775 -9.25400208775 Force two-norm initial, final = 0.00953907 3.1756e-07 Force max component initial, final = 0.0092238 6.72102e-08 Final line search alpha, max atom move = 0.5 3.36051e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68775 | 0.68775 | 0.68775 | 0.0 | 94.74 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Comm | 0.008888 | 0.008888 | 0.008888 | 0.0 | 1.22 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.05 Other | | 0.02812 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230913 -9.2552337 -9.2552337 -2.5493012 0.99723052 -0.75898079 -7.8861532 -9.2552337 0 1231000 -9.2552665 -9.2552665 0.031005868 0.17664106 0.049844964 -0.13346842 -9.2552665 0 1231100 -9.2552666 -9.2552666 0.052778771 0.019706341 0.10818975 0.030440218 -9.2552666 0 1231200 -9.2552667 -9.2552667 0.005922385 0.00069466997 -0.0054334831 0.022505968 -9.2552667 0 1231300 -9.2552667 -9.2552667 0.0043917777 0.0017123944 0.0090222183 0.0024407204 -9.2552667 0 1231376 -9.2552667 -9.2552667 -0.00031728928 -0.00030222414 -0.00046171067 -0.00018793305 -9.2552667 0 Loop time of 1.00558 on 1 procs for 463 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 = -9.25523365337 -9.25526665378 -9.25526665378 Force two-norm initial, final = 0.0216346 1.9172e-06 Force max component initial, final = 0.0209341 1.22549e-06 Final line search alpha, max atom move = 1 1.22549e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95235 | 0.95235 | 0.95235 | 0.0 | 94.71 Neigh | 0.0033021 | 0.0033021 | 0.0033021 | 0.0 | 0.33 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 1.19 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.04 Other | | 0.03744 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1231376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231376 -9.257175 -9.257175 -3.9355134 1.5000729 -1.1721503 -12.134463 -9.257175 0 1231400 -9.2572487 -9.2572487 -2.289024 -0.93811211 -1.7346346 -4.1943254 -9.2572487 0 1231500 -9.2572547 -9.2572547 0.028885413 0.16148232 0.0097939036 -0.084619987 -9.2572547 0 1231600 -9.2572547 -9.2572547 -0.0055194837 -0.019725649 -0.0040460223 0.0072132207 -9.2572547 0 1231700 -9.2572547 -9.2572547 0.00045784461 -0.00084920774 0.0039539631 -0.0017312215 -9.2572547 0 1231736 -9.2572547 -9.2572547 -1.953869e-06 -4.2958638e-06 -7.6694678e-06 6.1037245e-06 -9.2572547 0 Loop time of 0.829594 on 1 procs for 360 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25717495887 -9.25725469815 -9.25725469815 Force two-norm initial, final = 0.0332798 3.65001e-07 Force max component initial, final = 0.0322074 7.6816e-08 Final line search alpha, max atom move = 1 7.6816e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78725 | 0.78725 | 0.78725 | 0.0 | 94.90 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 0.45 Comm | 0.0093555 | 0.0093555 | 0.0093555 | 0.0 | 1.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.04 Other | | 0.02881 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231736 -9.2598214 -9.2598214 -5.2621653 1.9558692 -1.5798252 -16.16254 -9.2598214 0 1231800 -9.2599619 -9.2599619 -0.12616871 0.51878845 -0.65160474 -0.24568984 -9.2599619 0 1231900 -9.2599659 -9.2599659 -0.0012321089 0.012452317 -0.032585639 0.016436996 -9.2599659 0 1232000 -9.2599659 -9.2599659 0.0041641756 -0.0059382332 -0.023671644 0.042102404 -9.2599659 0 1232100 -9.2599659 -9.2599659 -0.010386167 -0.0058120415 -0.0057330632 -0.019613396 -9.2599659 0 1232200 -9.259966 -9.259966 -0.0084764442 -0.015456839 -0.004036761 -0.0059357326 -9.259966 0 1232300 -9.259966 -9.259966 0.0027581496 -0.00024989978 0.0013134646 0.007210884 -9.259966 0 1232400 -9.259966 -9.259966 0.0011555083 0.0058517562 -0.00016154286 -0.0022236883 -9.259966 0 1232500 -9.259966 -9.259966 -0.00067145709 -0.00019192504 -0.0030968816 0.0012744353 -9.259966 0 1232600 -9.259966 -9.259966 -0.00095770874 2.4423851e-05 -0.0029132947 1.5744625e-05 -9.259966 0 1232700 -9.259966 -9.259966 -0.0005718417 -0.00014050715 -0.0011846698 -0.00039034812 -9.259966 0 1232793 -9.259966 -9.259966 -4.4098123e-09 -4.080611e-09 -1.0804447e-07 9.889564e-08 -9.259966 0 Loop time of 2.78339 on 1 procs for 1057 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 = -9.25982144544 -9.2599659565 -9.2599659565 Force two-norm initial, final = 0.0443194 2.17081e-08 Force max component initial, final = 0.0428907 4.43547e-09 Final line search alpha, max atom move = 0.5 2.21774e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6231 | 2.6231 | 2.6231 | 0.0 | 94.24 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 0.48 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 0.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.04 Other | | 0.1192 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1232793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232793 -9.2631955 -9.2631955 -6.5234683 3.1122343 -2.7704394 -19.9122 -9.2631955 0 1232800 -9.2633451 -9.2633451 0.051164729 -0.46885746 -0.44303023 1.0653819 -9.2633451 0 1232900 -9.2634186 -9.2634186 -0.14561719 -0.16141514 -0.20405153 -0.071384908 -9.2634186 0 1233000 -9.2634191 -9.2634191 -0.1707525 -0.26314734 -0.084754297 -0.16435586 -9.2634191 0 1233100 -9.2634192 -9.2634192 0.07713733 0.062063531 0.10878155 0.060566913 -9.2634192 0 1233200 -9.2634193 -9.2634193 -0.003583315 -0.011082089 -0.00021791958 0.00055006399 -9.2634193 0 1233300 -9.2634193 -9.2634193 -0.0053354279 -0.012496229 0.0036519365 -0.007161991 -9.2634193 0 1233400 -9.2634193 -9.2634193 -0.0023849157 -0.0024015922 0.00070951746 -0.0054626725 -9.2634193 0 1233500 -9.2634193 -9.2634193 -0.00044688156 -0.0079626878 0.0077291734 -0.0011071303 -9.2634193 0 1233600 -9.2634193 -9.2634193 0.0010335112 0.0021002502 0.0010423156 -4.2032365e-05 -9.2634193 0 1233700 -9.2634193 -9.2634193 -1.5404918e-05 -4.7605377e-07 -1.9898881e-05 -2.5839818e-05 -9.2634193 0 1233750 -9.2634193 -9.2634193 4.1762334e-07 4.3934291e-07 6.8808365e-07 1.2544345e-07 -9.2634193 0 Loop time of 2.73798 on 1 procs for 957 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 = -9.26319551537 -9.26341933533 -9.26341933533 Force two-norm initial, final = 0.055097 2.32391e-09 Force max component initial, final = 0.0528279 1.82505e-09 Final line search alpha, max atom move = 1 1.82505e-09 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5984 | 2.5984 | 2.5984 | 0.0 | 94.90 Neigh | 0.0064561 | 0.0064561 | 0.0064561 | 0.0 | 0.24 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 0.91 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.03 Other | | 0.107 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1233750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233750 -9.2672608 -9.2672608 -7.6358318 2.8224018 -2.622669 -23.107228 -9.2672608 0 1233800 -9.2675573 -9.2675573 0.0035878052 1.3614124 -1.9043822 0.55373318 -9.2675573 0 1233900 -9.2675679 -9.2675679 -0.42778419 -0.21895372 -0.75867073 -0.30572811 -9.2675679 0 1234000 -9.2675685 -9.2675685 0.015564189 -0.011180679 -0.019357287 0.077230534 -9.2675685 0 1234100 -9.2675685 -9.2675685 0.0394324 0.011765771 0.068051648 0.03847978 -9.2675685 0 1234200 -9.2675686 -9.2675686 -0.020014314 0.0068690454 0.0047543275 -0.071666315 -9.2675686 0 1234300 -9.2675686 -9.2675686 -0.0064759965 -0.001430361 -0.0011606397 -0.016836989 -9.2675686 0 1234400 -9.2675686 -9.2675686 -0.001276997 -3.8765516e-05 -0.00013570502 -0.0036565205 -9.2675686 0 1234470 -9.2675686 -9.2675686 -1.0948526e-06 -2.3217976e-05 1.1976478e-05 7.9569398e-06 -9.2675686 0 Loop time of 1.55339 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26726080261 -9.26756858524 -9.26756858524 Force two-norm initial, final = 0.0634685 1.74738e-07 Force max component initial, final = 0.0612855 6.15524e-08 Final line search alpha, max atom move = 1 6.15524e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 94.36 Neigh | 0.0076537 | 0.0076537 | 0.0076537 | 0.0 | 0.49 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 1.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.05994 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1234470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234470 -9.2718926 -9.2718926 -9.4031411 1.7801614 -3.5483189 -26.441266 -9.2718926 0 1234500 -9.2722497 -9.2722497 0.78544999 -1.2243591 4.9768454 -1.3961363 -9.2722497 0 1234600 -9.2722893 -9.2722893 0.23491539 0.77713519 -0.15075376 0.078364747 -9.2722893 0 1234700 -9.2722901 -9.2722901 -0.023710028 0.064694118 -0.033355272 -0.10246893 -9.2722901 0 1234800 -9.2722902 -9.2722902 0.020391579 0.11610696 -0.00013286692 -0.054799354 -9.2722902 0 1234900 -9.2722903 -9.2722903 -0.010732139 0.0070914887 -0.016504299 -0.022783607 -9.2722903 0 1235000 -9.2722903 -9.2722903 -0.0054234847 -0.0065760972 -0.001294537 -0.00839982 -9.2722903 0 1235100 -9.2722903 -9.2722903 -0.00094442234 -0.001064929 -0.0010105126 -0.00075782542 -9.2722903 0 1235200 -9.2722903 -9.2722903 0.00048189354 0.0021988871 0.00089394023 -0.0016471467 -9.2722903 0 1235228 -9.2722903 -9.2722903 0.00010655236 0.00020149248 3.6798636e-05 8.1365959e-05 -9.2722903 0 Loop time of 1.68231 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27189261351 -9.27229031294 -9.27229031294 Force two-norm initial, final = 0.0723746 7.14382e-07 Force max component initial, final = 0.070103 5.3394e-07 Final line search alpha, max atom move = 1 5.3394e-07 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5846 | 1.5846 | 1.5846 | 0.0 | 94.19 Neigh | 0.011015 | 0.011015 | 0.011015 | 0.0 | 0.65 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 1.25 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.06486 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1235228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235228 -9.2768648 -9.2768648 -9.151602 2.0831709 -3.0351103 -26.502867 -9.2768648 0 1235300 -9.2772803 -9.2772803 0.2639119 0.53872507 0.29065621 -0.037645575 -9.2772803 0 1235400 -9.2772835 -9.2772835 -4.0690654e-05 -0.1515519 0.033185451 0.11824438 -9.2772835 0 1235500 -9.2772836 -9.2772836 -0.0089623712 -0.0082238357 -0.0078927833 -0.010770494 -9.2772836 0 1235600 -9.2772836 -9.2772836 -3.3170038e-06 -2.7501685e-05 1.1633532e-05 5.9171413e-06 -9.2772836 0 1235659 -9.2772836 -9.2772836 4.4255773e-08 1.0836091e-05 -4.3236817e-06 -6.3796415e-06 -9.2772836 0 Loop time of 0.899994 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27686484635 -9.27728355385 -9.27728355385 Force two-norm initial, final = 0.0725119 3.55643e-08 Force max component initial, final = 0.0702364 2.87024e-08 Final line search alpha, max atom move = 1 2.87024e-08 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84349 | 0.84349 | 0.84349 | 0.0 | 93.72 Neigh | 0.0095577 | 0.0095577 | 0.0095577 | 0.0 | 1.06 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 1.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.0347 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1235659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235659 -9.2817018 -9.2817018 -8.4186197 2.7714198 -3.077659 -24.94962 -9.2817018 0 1235700 -9.2820515 -9.2820515 0.75724988 0.70017034 0.83074565 0.74083365 -9.2820515 0 1235800 -9.2820773 -9.2820773 -0.12952959 -0.10801164 -0.17182786 -0.10874927 -9.2820773 0 1235900 -9.2820776 -9.2820776 0.033002044 0.075776042 0.082538086 -0.059307995 -9.2820776 0 1236000 -9.2820777 -9.2820777 -0.01950489 -0.060164284 -0.039222187 0.040871803 -9.2820777 0 1236100 -9.2820777 -9.2820777 0.013806767 0.039965156 -0.0062799831 0.0077351269 -9.2820777 0 1236200 -9.2820777 -9.2820777 0.00093588587 0.0031421158 0.0029855388 -0.003319997 -9.2820777 0 1236300 -9.2820777 -9.2820777 6.1988782e-05 -0.00017223501 0.00018207848 0.00017612288 -9.2820777 0 1236337 -9.2820777 -9.2820777 -5.9967239e-05 -0.00038019756 0.00013658354 6.3712301e-05 -9.2820777 0 Loop time of 1.83147 on 1 procs for 678 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28170184056 -9.28207770091 -9.28207770091 Force two-norm initial, final = 0.0685352 1.12107e-06 Force max component initial, final = 0.0660932 1.00665e-06 Final line search alpha, max atom move = 1 1.00665e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 95.58 Neigh | 0.0093172 | 0.0093172 | 0.0093172 | 0.0 | 0.51 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 0.96 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.0533 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1236337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236337 -9.285689 -9.285689 -6.8223827 2.5195194 -2.8206757 -20.165992 -9.285689 0 1236400 -9.2859334 -9.2859334 0.12530737 -0.20259776 0.2766145 0.30190537 -9.2859334 0 1236500 -9.2859364 -9.2859364 0.095921511 -0.091238022 0.15510831 0.22389425 -9.2859364 0 1236600 -9.2859367 -9.2859367 0.025600904 -0.056351851 -0.035108404 0.16826297 -9.2859367 0 1236700 -9.285937 -9.285937 0.075068331 0.031879856 0.062807721 0.13051742 -9.285937 0 1236800 -9.285937 -9.285937 0.00044487607 0.0019660021 0.0011500864 -0.0017814603 -9.285937 0 1236900 -9.285937 -9.285937 -9.5003178e-05 -0.00020434889 -0.00017986924 9.9208601e-05 -9.285937 0 1236920 -9.285937 -9.285937 -7.325748e-07 -1.7719872e-05 3.7667977e-05 -2.214583e-05 -9.285937 0 Loop time of 1.22883 on 1 procs for 583 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28568900221 -9.28593702644 -9.28593702644 Force two-norm initial, final = 0.0556002 1.68125e-07 Force max component initial, final = 0.0534015 9.97256e-08 Final line search alpha, max atom move = 1 9.97256e-08 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1363 | 1.1363 | 1.1363 | 0.0 | 92.47 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 2.52 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 1.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.04 Other | | 0.04569 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1236920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236920 -9.2880437 -9.2880437 -3.2495688 3.0177297 -2.157752 -10.608684 -9.2880437 0 1237000 -9.2881155 -9.2881155 -0.086159591 -0.052079986 -0.019989722 -0.18640906 -9.2881155 0 1237100 -9.2881158 -9.2881158 0.011772724 0.0069968332 -0.061705035 0.090026375 -9.2881158 0 1237200 -9.2881158 -9.2881158 -0.00050774447 -0.00034747218 0.00085384414 -0.0020296054 -9.2881158 0 1237275 -9.2881158 -9.2881158 -2.4591783e-07 -1.7502607e-07 -2.3892297e-07 -3.2380445e-07 -9.2881158 0 Loop time of 1.03491 on 1 procs for 355 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 = -9.28804371294 -9.28811579552 -9.28811579552 Force two-norm initial, final = 0.0304769 5.50865e-08 Force max component initial, final = 0.0280842 1.24838e-08 Final line search alpha, max atom move = 0.5 6.24192e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99264 | 0.99264 | 0.99264 | 0.0 | 95.92 Neigh | 0.0035346 | 0.0035346 | 0.0035346 | 0.0 | 0.34 Comm | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 0.89 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.03 Other | | 0.0291 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1237275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237275 -9.2879626 -9.2879626 0.065288593 0.53050047 -1.1947241 0.86008943 -9.2879626 0 1237300 -9.2879631 -9.2879631 0.04268505 0.049669752 0.057504232 0.020881166 -9.2879631 0 1237400 -9.2879631 -9.2879631 0.0037244063 0.0055877226 0.0042791103 0.0013063859 -9.2879631 0 1237500 -9.2879631 -9.2879631 3.9700573e-06 8.1615619e-06 -5.5877845e-06 9.3363946e-06 -9.2879631 0 1237600 -9.2879631 -9.2879631 -1.419474e-06 -8.192486e-07 -2.3833311e-06 -1.0558423e-06 -9.2879631 0 1237635 -9.2879631 -9.2879631 9.504739e-10 2.6837324e-08 -1.3952181e-07 1.1553591e-07 -9.2879631 0 Loop time of 0.785751 on 1 procs for 360 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 = -9.2879626146 -9.28796310903 -9.28796310903 Force two-norm initial, final = 0.0041763 9.97688e-10 Force max component initial, final = 0.00316236 3.69317e-10 Final line search alpha, max atom move = 0.5 1.84659e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74617 | 0.74617 | 0.74617 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092995 | 0.0092995 | 0.0092995 | 0.0 | 1.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.04 Other | | 0.02989 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237635 -9.285289 -9.285289 5.0460905 0.38601838 0.15596453 14.596289 -9.285289 0 1237700 -9.285401 -9.285401 -0.1448169 -0.41148446 0.16717231 -0.19013855 -9.285401 0 1237800 -9.2854034 -9.2854034 0.080836335 0.065828613 0.05942583 0.11725456 -9.2854034 0 1237900 -9.2854035 -9.2854035 -0.0017444828 0.020817151 -0.014621759 -0.011428841 -9.2854035 0 1238000 -9.2854036 -9.2854036 -0.011236642 0.00096366228 -0.03271399 -0.0019595996 -9.2854036 0 1238100 -9.2854036 -9.2854036 -0.01940533 -0.033457767 -0.0063874758 -0.018370748 -9.2854036 0 1238200 -9.2854036 -9.2854036 -0.00093496782 0.00076623476 -0.0026735271 -0.00089761113 -9.2854036 0 1238300 -9.2854036 -9.2854036 -0.0015606151 -0.0006499562 -0.0023813537 -0.0016505353 -9.2854036 0 1238400 -9.2854036 -9.2854036 -0.00019575649 -0.00027207795 0.00018207001 -0.00049726152 -9.2854036 0 1238500 -9.2854036 -9.2854036 -8.0934992e-05 0.00016633469 -0.00033373943 -7.5400236e-05 -9.2854036 0 1238600 -9.2854036 -9.2854036 1.0541443e-06 1.2668495e-07 1.6628153e-06 1.3729326e-06 -9.2854036 0 1238609 -9.2854036 -9.2854036 -3.9370881e-06 1.6175978e-06 -9.8558731e-06 -3.5729891e-06 -9.2854036 0 Loop time of 2.11709 on 1 procs for 974 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28528903485 -9.28540356507 -9.28540356507 Force two-norm initial, final = 0.0396103 2.8117e-08 Force max component initial, final = 0.0386356 2.60925e-08 Final line search alpha, max atom move = 1 2.60925e-08 Iterations, force evaluations = 974 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.006 | 2.006 | 2.006 | 0.0 | 94.75 Neigh | 0.0036464 | 0.0036464 | 0.0036464 | 0.0 | 0.17 Comm | 0.025379 | 0.025379 | 0.025379 | 0.0 | 1.20 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.08093 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1238609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238609 -9.2806877 -9.2806877 9.5053236 0.16780754 2.1164006 26.231763 -9.2806877 0 1238700 -9.2810299 -9.2810299 -0.58354759 -0.49215183 -0.24994671 -1.0085442 -9.2810299 0 1238800 -9.2810348 -9.2810348 0.1972428 0.31678593 -0.045808403 0.32075087 -9.2810348 0 1238900 -9.2810364 -9.2810364 -0.021527942 -0.07698609 -0.21645097 0.22885324 -9.2810364 0 1239000 -9.2810379 -9.2810379 0.18246055 -0.0011498816 0.27161705 0.27691447 -9.2810379 0 1239100 -9.2810381 -9.2810381 -0.00036407314 0.0043884759 -0.0056819706 0.00020127527 -9.2810381 0 1239200 -9.2810381 -9.2810381 0.00020987539 0.0032632354 -0.0010746427 -0.0015589666 -9.2810381 0 1239300 -9.2810381 -9.2810381 0.00059352744 0.0014112412 -0.0013406002 0.0017099413 -9.2810381 0 1239400 -9.2810381 -9.2810381 5.9264248e-05 0.0019869654 -0.00048252614 -0.0013266465 -9.2810381 0 1239470 -9.2810381 -9.2810381 2.5242524e-05 -5.0497718e-05 1.9359504e-05 0.00010686579 -9.2810381 0 Loop time of 1.74772 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2806877181 -9.28103814496 -9.28103814496 Force two-norm initial, final = 0.0713683 3.6506e-07 Force max component initial, final = 0.069447 2.82907e-07 Final line search alpha, max atom move = 1 2.82907e-07 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6509 | 1.6509 | 1.6509 | 0.0 | 94.46 Neigh | 0.006259 | 0.006259 | 0.006259 | 0.0 | 0.36 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 1.24 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.06789 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1239470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239470 -9.2751512 -9.2751512 11.143089 -1.505664 1.9417442 32.993188 -9.2751512 0 1239500 -9.2756351 -9.2756351 2.662518 -0.59288535 6.3782813 2.2021582 -9.2756351 0 1239600 -9.2756816 -9.2756816 0.10454204 -0.23116578 0.053592321 0.49119958 -9.2756816 0 1239700 -9.2756823 -9.2756823 0.15505614 0.15596424 0.36547332 -0.056269151 -9.2756823 0 1239800 -9.2756827 -9.2756827 0.013888371 -0.0018826687 0.03512992 0.0084178613 -9.2756827 0 1239900 -9.2756828 -9.2756828 0.0087350438 0.029492604 0.0020056867 -0.0052931598 -9.2756828 0 1240000 -9.2756828 -9.2756828 0.0023369777 0.0065065242 -0.0024654054 0.0029698141 -9.2756828 0 1240100 -9.2756828 -9.2756828 0.00010358453 0.00014728571 -7.9538647e-05 0.00024300653 -9.2756828 0 1240200 -9.2756828 -9.2756828 8.2752099e-07 1.5752349e-06 2.4185885e-07 6.6546919e-07 -9.2756828 0 1240300 -9.2756828 -9.2756828 1.4483424e-06 9.9074843e-07 1.7965869e-06 1.5576919e-06 -9.2756828 0 1240400 -9.2756828 -9.2756828 8.0187405e-09 4.4206432e-09 7.0661666e-09 1.2569412e-08 -9.2756828 0 1240401 -9.2756828 -9.2756828 -6.0321385e-09 -2.6094838e-08 -8.8006555e-10 8.8784884e-09 -9.2756828 0 Loop time of 1.9596 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2751511708 -9.2756828233 -9.2756828233 Force two-norm initial, final = 0.0897076 7.35945e-11 Force max component initial, final = 0.0873778 6.91463e-11 Final line search alpha, max atom move = 1 6.91463e-11 Iterations, force evaluations = 931 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8486 | 1.8486 | 1.8486 | 0.0 | 94.34 Neigh | 0.0098352 | 0.0098352 | 0.0098352 | 0.0 | 0.50 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 1.25 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.07571 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1240401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240401 -9.2694655 -9.2694655 12.179823 -1.3489886 2.253626 35.634832 -9.2694655 0 1240500 -9.2700661 -9.2700661 -0.15067226 -0.39546639 0.048428786 -0.10497919 -9.2700661 0 1240600 -9.2700681 -9.2700681 0.035155815 0.13643627 -0.091473649 0.060504825 -9.2700681 0 1240700 -9.2700682 -9.2700682 -0.036775964 -0.031491443 -0.060254565 -0.018581884 -9.2700682 0 1240800 -9.2700683 -9.2700683 -0.035481384 -0.0097839884 -0.0024383232 -0.094221841 -9.2700683 0 1240900 -9.2700683 -9.2700683 0.0028979493 0.003996004 0.0039517436 0.00074610019 -9.2700683 0 1241000 -9.2700683 -9.2700683 7.7876203e-05 8.3801601e-05 -0.00035670716 0.00050653417 -9.2700683 0 1241010 -9.2700683 -9.2700683 -9.9345668e-06 -1.7303731e-05 -4.3907776e-05 3.1407806e-05 -9.2700683 0 Loop time of 1.30091 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26946552569 -9.2700683461 -9.2700683461 Force two-norm initial, final = 0.0968688 1.69029e-07 Force max component initial, final = 0.0944129 1.16379e-07 Final line search alpha, max atom move = 1 1.16379e-07 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 93.87 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 0.95 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 1.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.04 Other | | 0.04997 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241010 -9.2641593 -9.2641593 12.054345 -2.5277135 3.192398 35.498349 -9.2641593 0 1241100 -9.2647319 -9.2647319 0.13732551 0.11815519 0.34272104 -0.048899701 -9.2647319 0 1241200 -9.2647342 -9.2647342 0.11638294 0.15629445 0.14679731 0.046057059 -9.2647342 0 1241300 -9.2647349 -9.2647349 0.16619237 0.19285086 0.25054171 0.055184548 -9.2647349 0 1241400 -9.2647359 -9.2647359 -0.012937591 -0.046983905 0.030858561 -0.022687429 -9.2647359 0 1241500 -9.2647361 -9.2647361 -0.016357509 -0.01402526 -0.030995788 -0.0040514784 -9.2647361 0 1241600 -9.2647361 -9.2647361 -0.0036588617 -0.0037808416 0.00044608821 -0.0076418317 -9.2647361 0 1241700 -9.2647361 -9.2647361 -0.00013547786 -0.0005270679 -0.00043546806 0.00055610239 -9.2647361 0 1241741 -9.2647361 -9.2647361 -2.8918973e-06 8.9266466e-05 6.8770296e-05 -0.00016671245 -9.2647361 0 Loop time of 1.55246 on 1 procs for 731 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26415934353 -9.26473607117 -9.26473607117 Force two-norm initial, final = 0.0967627 9.21614e-07 Force max component initial, final = 0.094095 4.41888e-07 Final line search alpha, max atom move = 1 4.41888e-07 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 94.46 Neigh | 0.0074768 | 0.0074768 | 0.0074768 | 0.0 | 0.48 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 1.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 Other | | 0.05876 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1241741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241741 -9.2594873 -9.2594873 10.298352 -2.8842384 2.2564032 31.52289 -9.2594873 0 1241800 -9.2599394 -9.2599394 -0.048626736 -0.086702549 -0.14037999 0.081202332 -9.2599394 0 1241900 -9.2599514 -9.2599514 -0.012339247 -0.0019655964 -0.035882581 0.00083043723 -9.2599514 0 1242000 -9.2599515 -9.2599515 0.00023949105 -0.00016045181 0.00023988471 0.00063904024 -9.2599515 0 1242100 -9.2599515 -9.2599515 0.00030359886 -0.0045630354 0.0057337217 -0.00025988975 -9.2599515 0 1242200 -9.2599515 -9.2599515 -0.00010734058 -0.00011372896 -0.00011956529 -8.8727495e-05 -9.2599515 0 1242300 -9.2599515 -9.2599515 1.0652612e-06 7.6386388e-07 -7.7771217e-07 3.2096318e-06 -9.2599515 0 1242400 -9.2599515 -9.2599515 -2.5191474e-08 -2.2880326e-08 7.2860243e-10 -5.3422698e-08 -9.2599515 0 1242418 -9.2599515 -9.2599515 5.6135527e-08 5.9245486e-08 4.4231012e-08 6.4930084e-08 -9.2599515 0 Loop time of 1.48363 on 1 procs for 677 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25948725182 -9.25995147785 -9.25995147785 Force two-norm initial, final = 0.0860014 2.61659e-10 Force max component initial, final = 0.0835969 1.72186e-10 Final line search alpha, max atom move = 1 1.72186e-10 Iterations, force evaluations = 677 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 93.44 Neigh | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.74 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 1.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.04 Other | | 0.06698 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1242418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242418 -9.2555135 -9.2555135 9.4697511 -2.0456136 2.2002042 28.254663 -9.2555135 0 1242500 -9.2558732 -9.2558732 0.11904935 0.00021842389 0.12048433 0.23644529 -9.2558732 0 1242600 -9.255876 -9.255876 0.01961657 0.02706552 -0.051806274 0.083590462 -9.255876 0 1242700 -9.2558764 -9.2558764 0.0091534666 -0.10212937 0.03697812 0.092611651 -9.2558764 0 1242800 -9.2558767 -9.2558767 0.015337249 0.013329465 0.019758445 0.012923837 -9.2558767 0 1242900 -9.2558767 -9.2558767 -0.0006900872 -0.0018295403 0.0017055233 -0.0019462447 -9.2558767 0 1243000 -9.2558767 -9.2558767 -6.9916465e-05 0.0001581309 0.00054449317 -0.00091237347 -9.2558767 0 1243100 -9.2558767 -9.2558767 0.00017033231 0.00082553505 8.7238601e-05 -0.00040177672 -9.2558767 0 1243150 -9.2558767 -9.2558767 1.7488918e-05 1.8874364e-06 4.7314836e-06 4.5847835e-05 -9.2558767 0 Loop time of 1.63257 on 1 procs for 732 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25551346264 -9.2558767151 -9.2558767151 Force two-norm initial, final = 0.076927 2.14928e-07 Force max component initial, final = 0.0749615 1.21637e-07 Final line search alpha, max atom move = 1 1.21637e-07 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5109 | 1.5109 | 1.5109 | 0.0 | 92.55 Neigh | 0.0094311 | 0.0094311 | 0.0094311 | 0.0 | 0.58 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 1.18 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.04 Other | | 0.09218 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243150 -9.2522883 -9.2522883 7.2486043 -2.2112683 1.3833786 22.573703 -9.2522883 0 1243200 -9.252517 -9.252517 0.97770635 -0.47145678 1.9382603 1.4663155 -9.252517 0 1243300 -9.2525277 -9.2525277 -0.069624658 -0.097937293 -0.10254154 -0.0083951434 -9.2525277 0 1243400 -9.2525296 -9.2525296 -0.032698479 -0.087218947 0.011747696 -0.022624185 -9.2525296 0 1243500 -9.2525297 -9.2525297 -0.0045728077 0.027598765 -0.014715029 -0.026602159 -9.2525297 0 1243600 -9.2525297 -9.2525297 -0.0029581279 -0.00161323 -0.0023770664 -0.0048840873 -9.2525297 0 1243700 -9.2525297 -9.2525297 -0.0009729385 -0.00080017433 -0.00036789937 -0.0017507418 -9.2525297 0 1243767 -9.2525297 -9.2525297 -0.00012393127 -8.9904834e-05 -0.00010170968 -0.0001801793 -9.2525297 0 Loop time of 1.27008 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25228832977 -9.25252969506 -9.25252969506 Force two-norm initial, final = 0.0615792 8.17749e-07 Force max component initial, final = 0.0599134 4.78214e-07 Final line search alpha, max atom move = 1 4.78214e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 94.58 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.29 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 1.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.04883 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1243767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243767 -9.2497528 -9.2497528 5.0341587 -2.3029271 0.61944148 16.785962 -9.2497528 0 1243800 -9.2498914 -9.2498914 -0.097315113 -0.038354568 -0.19679101 -0.056799756 -9.2498914 0 1243900 -9.2499018 -9.2499018 -0.0081058931 -0.011104274 -0.0086898807 -0.0045235244 -9.2499018 0 1244000 -9.2499019 -9.2499019 -0.0053303258 0.0019393042 -0.0070870094 -0.010843272 -9.2499019 0 1244100 -9.2499019 -9.2499019 0.0029835643 0.0010675745 0.0016893598 0.0061937586 -9.2499019 0 1244200 -9.2499019 -9.2499019 -0.00068867692 0.00060445504 -0.0024817645 -0.00018872133 -9.2499019 0 1244300 -9.2499019 -9.2499019 -4.7021892e-06 -6.7811106e-06 4.3957807e-06 -1.1721238e-05 -9.2499019 0 1244304 -9.2499019 -9.2499019 -1.0272959e-06 -6.6197917e-07 -1.2531402e-06 -1.1667682e-06 -9.2499019 0 Loop time of 1.11882 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 = -9.24975284711 -9.24990185391 -9.24990185391 Force two-norm initial, final = 0.0460128 7.92919e-09 Force max component initial, final = 0.0445662 3.32782e-09 Final line search alpha, max atom move = 1 3.32782e-09 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 94.24 Neigh | 0.0067537 | 0.0067537 | 0.0067537 | 0.0 | 0.60 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 1.25 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.0431 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1244304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244304 -9.2479333 -9.2479333 3.4445477 -1.8339113 0.29887729 11.868677 -9.2479333 0 1244400 -9.2480065 -9.2480065 0.45509914 0.22269645 0.41018903 0.73241194 -9.2480065 0 1244500 -9.2480068 -9.2480068 -0.0057488831 -0.024251417 0.050362071 -0.043357303 -9.2480068 0 1244600 -9.2480068 -9.2480068 -0.00082196022 -0.00072326392 -0.0015285078 -0.00021410896 -9.2480068 0 1244684 -9.2480068 -9.2480068 1.0984968e-06 -5.3431954e-05 1.4737329e-05 4.1990116e-05 -9.2480068 0 Loop time of 0.764497 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 = -9.24793325573 -9.24800680142 -9.24800680142 Force two-norm initial, final = 0.0326242 2.71098e-07 Force max component initial, final = 0.0315191 1.41923e-07 Final line search alpha, max atom move = 0.5 7.09617e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72201 | 0.72201 | 0.72201 | 0.0 | 94.44 Neigh | 0.0030334 | 0.0030334 | 0.0030334 | 0.0 | 0.40 Comm | 0.0095739 | 0.0095739 | 0.0095739 | 0.0 | 1.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.05 Other | | 0.02944 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244684 -9.246786 -9.246786 2.5430068 -0.85631528 0.46157392 8.0237617 -9.246786 0 1244700 -9.2468138 -9.2468138 -0.43737053 -0.4935455 -0.43341939 -0.38514669 -9.2468138 0 1244800 -9.2468177 -9.2468177 -0.016223597 -0.0079129233 -0.007854431 -0.032903437 -9.2468177 0 1244900 -9.2468177 -9.2468177 -0.0010700822 -0.011864363 0.010229235 -0.0015751196 -9.2468177 0 1245000 -9.2468177 -9.2468177 0.00050247287 -0.0016724703 0.00083516611 0.0023447228 -9.2468177 0 1245086 -9.2468177 -9.2468177 5.380219e-05 9.0004913e-05 0.00020886434 -0.00013746269 -9.2468177 0 Loop time of 0.80548 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24678598995 -9.24681770921 -9.24681770921 Force two-norm initial, final = 0.0219029 7.07288e-07 Force max component initial, final = 0.0213118 5.54824e-07 Final line search alpha, max atom move = 1 5.54824e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75991 | 0.75991 | 0.75991 | 0.0 | 94.34 Neigh | 0.0034883 | 0.0034883 | 0.0034883 | 0.0 | 0.43 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 1.26 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.05 Other | | 0.03149 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1245086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245086 -9.2463117 -9.2463117 0.434902 -0.3726949 -0.72295591 2.4003568 -9.2463117 0 1245100 -9.2463153 -9.2463153 -0.070260022 -0.059371613 -0.042652344 -0.10875611 -9.2463153 0 1245200 -9.2463158 -9.2463158 0.0027828415 -0.033599281 0.04684907 -0.0049012641 -9.2463158 0 1245300 -9.2463158 -9.2463158 -0.0047528454 -0.004730599 -0.0036555783 -0.0058723589 -9.2463158 0 1245400 -9.2463158 -9.2463158 0.00072973637 0.0010794425 0.0011548742 -4.5107594e-05 -9.2463158 0 1245475 -9.2463158 -9.2463158 0.00033255867 0.00079952207 0.00058795404 -0.00038980009 -9.2463158 0 Loop time of 0.791281 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24631169611 -9.24631578172 -9.24631578172 Force two-norm initial, final = 0.00693722 2.86233e-06 Force max component initial, final = 0.00637633 2.12391e-06 Final line search alpha, max atom move = 1 2.12391e-06 Iterations, force evaluations = 389 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74949 | 0.74949 | 0.74949 | 0.0 | 94.72 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Comm | 0.0096927 | 0.0096927 | 0.0096927 | 0.0 | 1.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.04 Other | | 0.03095 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245475 -9.2465031 -9.2465031 -0.38900212 0.16512367 -0.096552725 -1.2355773 -9.2465031 0 1245500 -9.2465038 -9.2465038 0.0050509547 0.011711196 0.015423858 -0.01198219 -9.2465038 0 1245600 -9.2465039 -9.2465039 0.00012513655 -0.00043920159 0.00011677995 0.0006978313 -9.2465039 0 1245700 -9.2465039 -9.2465039 -0.00012322802 -1.0546889e-05 -0.00014363737 -0.00021549979 -9.2465039 0 1245800 -9.2465039 -9.2465039 9.1409306e-06 2.784294e-05 1.0338393e-05 -1.0758541e-05 -9.2465039 0 1245818 -9.2465039 -9.2465039 -4.0492584e-06 -1.6985939e-05 -2.2379345e-05 2.7217508e-05 -9.2465039 0 Loop time of 0.694847 on 1 procs for 343 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 = -9.2465031155 -9.2465038864 -9.2465038864 Force two-norm initial, final = 0.00338673 1.0439e-07 Force max component initial, final = 0.00328229 7.23028e-08 Final line search alpha, max atom move = 1 7.23028e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085292 | 0.0085292 | 0.0085292 | 0.0 | 1.23 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.04 Other | | 0.0269 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245818 -9.2473601 -9.2473601 -1.7977052 0.6485647 -0.35747712 -5.684203 -9.2473601 0 1245900 -9.2473764 -9.2473764 0.14673945 0.039284963 0.18257469 0.21835871 -9.2473764 0 1246000 -9.2473767 -9.2473767 -0.026077169 -0.028796806 -0.050533125 0.0010984252 -9.2473767 0 1246100 -9.2473768 -9.2473768 -0.025485621 -0.0099412268 0.030016607 -0.096532244 -9.2473768 0 1246200 -9.2473768 -9.2473768 0.0049512281 -0.053667645 0.032024284 0.036497044 -9.2473768 0 1246261 -9.2473768 -9.2473768 -0.00039891911 -0.00018140823 0.00012425261 -0.0011396017 -9.2473768 0 Loop time of 0.932607 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 = -9.24736009466 -9.24737681344 -9.24737681344 Force two-norm initial, final = 0.0155325 3.91643e-06 Force max component initial, final = 0.0150997 3.02727e-06 Final line search alpha, max atom move = 1 3.02727e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88353 | 0.88353 | 0.88353 | 0.0 | 94.74 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Comm | 0.011368 | 0.011368 | 0.011368 | 0.0 | 1.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.04 Other | | 0.03649 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246261 -9.2488905 -9.2488905 -3.1758008 1.0978413 -0.61217753 -10.013066 -9.2488905 0 1246300 -9.248937 -9.248937 0.36883203 -0.27282785 0.99265307 0.38667087 -9.248937 0 1246400 -9.2489416 -9.2489416 0.17064456 -0.12137954 0.47786647 0.15544674 -9.2489416 0 1246500 -9.248943 -9.248943 -0.090491921 -0.10783457 -0.21922549 0.055584292 -9.248943 0 1246600 -9.2489433 -9.2489433 -0.01127565 -0.091831439 0.063806458 -0.005801968 -9.2489433 0 1246700 -9.2489435 -9.2489435 0.0039612503 0.0035448155 0.013739322 -0.0054003867 -9.2489435 0 1246783 -9.2489435 -9.2489435 -0.00054592069 -0.00013552441 -0.00040056938 -0.0011016683 -9.2489435 0 Loop time of 1.18626 on 1 procs for 522 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24889050927 -9.24894347036 -9.24894347036 Force two-norm initial, final = 0.0273463 3.17201e-06 Force max component initial, final = 0.0265967 2.92625e-06 Final line search alpha, max atom move = 1 2.92625e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 93.98 Neigh | 0.0028477 | 0.0028477 | 0.0028477 | 0.0 | 0.24 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 1.16 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.04 Other | | 0.05426 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246783 -9.2511083 -9.2511083 -4.5242215 1.498322 -0.86306676 -14.20792 -9.2511083 0 1246800 -9.2512015 -9.2512015 0.79146971 3.9972218 -1.8273499 0.20453726 -9.2512015 0 1246900 -9.2512157 -9.2512157 -0.06224196 0.11007166 -0.11624293 -0.1805546 -9.2512157 0 1247000 -9.2512163 -9.2512163 0.11727408 0.16670239 0.12365776 0.061462095 -9.2512163 0 1247100 -9.2512168 -9.2512168 -0.077339329 -0.19645679 0.064755765 -0.10031696 -9.2512168 0 1247200 -9.2512171 -9.2512171 0.037228966 0.049594596 0.041620564 0.020471737 -9.2512171 0 1247300 -9.2512171 -9.2512171 0.00027516673 -0.00045808262 0.0068178265 -0.0055342436 -9.2512171 0 1247367 -9.2512171 -9.2512171 1.1498704e-06 3.2709219e-06 -1.8243353e-05 1.8422042e-05 -9.2512171 0 Loop time of 1.31146 on 1 procs for 584 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25110831235 -9.25121714482 -9.25121714482 Force two-norm initial, final = 0.0387858 8.88641e-08 Force max component initial, final = 0.0377331 4.8925e-08 Final line search alpha, max atom move = 1 4.8925e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 93.76 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 1.28 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 1.26 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.04 Other | | 0.04783 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247367 -9.2540347 -9.2540347 -5.2171274 2.6136293 -0.94952151 -17.31549 -9.2540347 0 1247400 -9.2541896 -9.2541896 -0.55740953 0.6756867 -0.6503796 -1.6975357 -9.2541896 0 1247500 -9.2542088 -9.2542088 0.31422471 0.87119272 1.2723565 -1.2008751 -9.2542088 0 1247600 -9.2542098 -9.2542098 -0.0017847906 -0.01186006 0.016765998 -0.01026031 -9.2542098 0 1247700 -9.2542098 -9.2542098 0.0013872123 0.012382916 0.0020697997 -0.010291078 -9.2542098 0 1247800 -9.2542098 -9.2542098 -0.00018593048 -0.00017044725 -0.00017933868 -0.0002080055 -9.2542098 0 1247900 -9.2542098 -9.2542098 -1.1785574e-06 0.00010554014 3.0961031e-05 -0.00014003684 -9.2542098 0 1247937 -9.2542098 -9.2542098 -3.9919431e-07 2.0927293e-06 1.6054479e-06 -4.8957601e-06 -9.2542098 0 Loop time of 1.18933 on 1 procs for 570 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 = -9.25403473508 -9.25420983104 -9.25420983104 Force two-norm initial, final = 0.0475891 3.16002e-08 Force max component initial, final = 0.0459758 1.29992e-08 Final line search alpha, max atom move = 1 1.29992e-08 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 94.57 Neigh | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 0.32 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 1.22 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.04563 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1247937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247937 -9.2576923 -9.2576923 -6.4920152 2.8517431 -1.1907324 -21.137056 -9.2576923 0 1248000 -9.2579491 -9.2579491 -0.10462075 -0.087178362 -0.085695557 -0.14098833 -9.2579491 0 1248100 -9.2579538 -9.2579538 -0.0012513337 0.053702808 -0.027602824 -0.029853985 -9.2579538 0 1248200 -9.2579538 -9.2579538 0.038129193 -0.011316315 0.0017080901 0.1239958 -9.2579538 0 1248300 -9.2579539 -9.2579539 -0.0051797988 -0.0031555858 -0.0041665971 -0.0082172134 -9.2579539 0 1248350 -9.2579539 -9.2579539 7.1479107e-05 0.00037955802 0.00023348845 -0.00039860916 -9.2579539 0 Loop time of 0.85959 on 1 procs for 413 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 = -9.25769234949 -9.25795385562 -9.25795385562 Force two-norm initial, final = 0.0579528 1.82292e-06 Force max component initial, final = 0.0561065 1.0581e-06 Final line search alpha, max atom move = 1 1.0581e-06 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80992 | 0.80992 | 0.80992 | 0.0 | 94.22 Neigh | 0.00508 | 0.00508 | 0.00508 | 0.0 | 0.59 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 1.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.05 Other | | 0.03337 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248350 -9.2620281 -9.2620281 -7.926316 2.7565217 -1.3335311 -25.201939 -9.2620281 0 1248400 -9.2623806 -9.2623806 0.3457115 -0.32198343 0.45713396 0.90198396 -9.2623806 0 1248500 -9.2623872 -9.2623872 -0.52726228 -0.19482191 -0.77125792 -0.61570702 -9.2623872 0 1248600 -9.2623893 -9.2623893 0.11223475 -0.13726297 0.17685991 0.29710732 -9.2623893 0 1248700 -9.2623915 -9.2623915 -0.016401589 0.04193968 0.32055178 -0.41169623 -9.2623915 0 1248800 -9.2623935 -9.2623935 -0.039037246 0.014401883 -0.015264201 -0.11624942 -9.2623935 0 1248900 -9.2623939 -9.2623939 -0.020393813 -0.040042413 0.0036346771 -0.024773703 -9.2623939 0 1249000 -9.262394 -9.262394 -0.0083654362 -0.023332087 -0.032011709 0.030247487 -9.262394 0 1249100 -9.2623941 -9.2623941 0.001618647 -0.0040728636 0.010397108 -0.0014683033 -9.2623941 0 1249200 -9.2623941 -9.2623941 0.00052626612 -0.00056036168 0.0018100569 0.00032910317 -9.2623941 0 1249300 -9.2623941 -9.2623941 3.1592619e-06 8.788822e-05 0.00012130397 -0.0001997144 -9.2623941 0 1249400 -9.2623941 -9.2623941 -8.0864703e-06 5.8724222e-06 -1.9004533e-05 -1.11273e-05 -9.2623941 0 1249405 -9.2623941 -9.2623941 -1.7067277e-06 0.00013253324 -1.1119623e-05 -0.0001265338 -9.2623941 0 Loop time of 2.21926 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 = -9.26202811505 -9.26239412278 -9.26239412278 Force two-norm initial, final = 0.068797 4.93496e-07 Force max component initial, final = 0.0668744 3.51517e-07 Final line search alpha, max atom move = 1 3.51517e-07 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0981 | 2.0981 | 2.0981 | 0.0 | 94.54 Neigh | 0.0062292 | 0.0062292 | 0.0062292 | 0.0 | 0.28 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 1.23 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.08653 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1249405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249405 -9.2670153 -9.2670153 -10.126768 0.8518277 -2.2458209 -28.986309 -9.2670153 0 1249500 -9.2674885 -9.2674885 -0.43270874 -0.90882246 0.23426605 -0.6235698 -9.2674885 0 1249600 -9.2674926 -9.2674926 0.0226311 0.15668044 0.10598949 -0.19477663 -9.2674926 0 1249700 -9.2674947 -9.2674947 0.029304588 0.067092185 0.034798728 -0.01397715 -9.2674947 0 1249800 -9.2674949 -9.2674949 0.021083585 0.040076132 0.010546736 0.012627886 -9.2674949 0 1249900 -9.2674949 -9.2674949 -0.0012789643 0.0029245716 -0.0015878306 -0.0051736338 -9.2674949 0 1250000 -9.2674949 -9.2674949 0.00053207101 -0.0022180728 0.0025489252 0.0012653607 -9.2674949 0 1250100 -9.2674949 -9.2674949 -7.4690364e-05 0.00019830018 -0.00031519311 -0.00010717817 -9.2674949 0 1250184 -9.2674949 -9.2674949 -2.719045e-07 -3.5111697e-07 -1.2856791e-07 -3.3602862e-07 -9.2674949 0 Loop time of 1.95057 on 1 procs for 779 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26701532852 -9.26749487695 -9.26749487695 Force two-norm initial, final = 0.0787594 1.59202e-09 Force max component initial, final = 0.0768863 9.30834e-10 Final line search alpha, max atom move = 0.5 4.65417e-10 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 94.87 Neigh | 0.01283 | 0.01283 | 0.01283 | 0.0 | 0.66 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Other | | 0.06355 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1250184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250184 -9.2725012 -9.2725012 -10.113988 1.119321 -1.8332995 -29.627986 -9.2725012 0 1250200 -9.2729374 -9.2729374 -11.749728 -11.873674 -14.460356 -8.9151538 -9.2729374 0 1250300 -9.2730253 -9.2730253 0.013920494 0.061662038 -0.034023792 0.014123237 -9.2730253 0 1250400 -9.2730257 -9.2730257 -0.012932343 -0.032277897 -0.0086765686 0.0021574353 -9.2730257 0 1250500 -9.2730257 -9.2730257 0.0061300788 0.0081981636 -0.0077498621 0.017941935 -9.2730257 0 1250600 -9.2730257 -9.2730257 -0.0082122915 -0.012452307 -0.0019012214 -0.010283346 -9.2730257 0 1250700 -9.2730257 -9.2730257 0.00017423006 4.5510845e-05 0.00041881621 5.8363118e-05 -9.2730257 0 1250761 -9.2730257 -9.2730257 1.2417913e-05 6.0304515e-05 4.8435048e-05 -7.1485823e-05 -9.2730257 0 Loop time of 1.53612 on 1 procs for 577 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27250124214 -9.27302573215 -9.27302573215 Force two-norm initial, final = 0.0805213 2.83323e-07 Force max component initial, final = 0.0785511 1.89534e-07 Final line search alpha, max atom move = 1 1.89534e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4161 | 1.4161 | 1.4161 | 0.0 | 92.19 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 0.95 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 2.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.03 Other | | 0.06128 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1250761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250761 -9.2780663 -9.2780663 -9.1130379 2.4567759 -1.6847489 -28.111141 -9.2780663 0 1250800 -9.2785377 -9.2785377 -0.23860175 -0.58546621 -1.0834858 0.95314671 -9.2785377 0 1250900 -9.2785718 -9.2785718 -0.099304994 -0.059307237 -0.055362393 -0.18324535 -9.2785718 0 1251000 -9.2785719 -9.2785719 -0.017810355 -0.0035869275 -0.0093284481 -0.040515688 -9.2785719 0 1251100 -9.278572 -9.278572 -0.0014683402 0.011108569 0.0034413701 -0.01895496 -9.278572 0 1251200 -9.278572 -9.278572 -0.0025794546 -0.0031791386 -0.0017453146 -0.0028139106 -9.278572 0 1251300 -9.278572 -9.278572 -0.001609394 -0.003110719 -0.00078867586 -0.00092878714 -9.278572 0 1251394 -9.278572 -9.278572 0.00076918792 0.00084396344 0.0010012212 0.00046237909 -9.278572 0 Loop time of 1.60756 on 1 procs for 633 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27806632641 -9.27857196132 -9.27857196132 Force two-norm initial, final = 0.076704 3.73754e-06 Force max component initial, final = 0.0744947 2.65225e-06 Final line search alpha, max atom move = 1 2.65225e-06 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4992 | 1.4992 | 1.4992 | 0.0 | 93.26 Neigh | 0.0097458 | 0.0097458 | 0.0097458 | 0.0 | 0.61 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 1.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.04 Other | | 0.08132 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1251394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251394 -9.2831568 -9.2831568 -8.7000549 0.95380975 -1.4639543 -25.59002 -9.2831568 0 1251400 -9.2834244 -9.2834244 -2.9333173 -2.5562288 -2.1124649 -4.1312583 -9.2834244 0 1251500 -9.2835494 -9.2835494 1.1007773 1.901857 0.30303784 1.097437 -9.2835494 0 1251600 -9.2835542 -9.2835542 0.38504614 0.28828948 0.16571616 0.7011328 -9.2835542 0 1251700 -9.2835546 -9.2835546 -0.055633149 -0.11178915 -0.037018621 -0.018091679 -9.2835546 0 1251778 -9.2835547 -9.2835547 0.0010605926 -0.0024068694 0.0045247666 0.0010638807 -9.2835547 0 Loop time of 0.852521 on 1 procs for 384 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28315684374 -9.28355466856 -9.28355466856 Force two-norm initial, final = 0.0695388 3.22196e-05 Force max component initial, final = 0.067784 1.19817e-05 Final line search alpha, max atom move = 0.5 5.99083e-06 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80088 | 0.80088 | 0.80088 | 0.0 | 93.94 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 1.30 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 1.21 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.04 Other | | 0.02977 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1251778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251778 -9.286934 -9.286934 -6.6263547 -0.79137972 -0.67260139 -18.415083 -9.286934 0 1251800 -9.2871153 -9.2871153 -0.6080768 0.02900321 -0.30680852 -1.5464251 -9.2871153 0 1251900 -9.2871356 -9.2871356 -0.030657563 -0.05444911 -0.10717103 0.069647455 -9.2871356 0 1252000 -9.287137 -9.287137 -0.016688497 -0.00011517667 -0.009786475 -0.040163838 -9.287137 0 1252100 -9.287137 -9.287137 0.006582618 0.0096841548 0.024630254 -0.014566555 -9.287137 0 1252200 -9.287137 -9.287137 0.00040544929 0.00044736665 0.00072385799 4.5123244e-05 -9.287137 0 1252300 -9.287137 -9.287137 0.00011621789 2.1317576e-05 0.00013576113 0.00019157496 -9.287137 0 1252304 -9.287137 -9.287137 0.0001249482 0.00013334954 0.00028263879 -4.1143741e-05 -9.287137 0 Loop time of 1.60529 on 1 procs for 526 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 = -9.28693401482 -9.28713698966 -9.28713698966 Force two-norm initial, final = 0.0500113 8.36629e-07 Force max component initial, final = 0.04876 7.48196e-07 Final line search alpha, max atom move = 1 7.48196e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 93.92 Neigh | 0.025468 | 0.025468 | 0.025468 | 0.0 | 1.59 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 0.88 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.03 Other | | 0.05731 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1252304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252304 -9.2884904 -9.2884904 -2.5102342 -0.96670616 0.5279204 -7.0919168 -9.2884904 0 1252400 -9.2885193 -9.2885193 -0.0075368741 -0.0042331046 -0.018287705 -8.981239e-05 -9.2885193 0 1252500 -9.2885194 -9.2885194 -0.0010965783 -0.0049752421 0.0035025732 -0.0018170659 -9.2885194 0 1252600 -9.2885194 -9.2885194 -1.1724797e-05 -2.9532859e-05 -3.5407919e-05 2.9766387e-05 -9.2885194 0 1252601 -9.2885194 -9.2885194 0.00015353984 0.00031536135 -7.0181558e-05 0.00021543972 -9.2885194 0 Loop time of 0.643546 on 1 procs for 297 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28849038195 -9.28851937477 -9.28851937477 Force two-norm initial, final = 0.0194505 1.02901e-06 Force max component initial, final = 0.0187731 8.34708e-07 Final line search alpha, max atom move = 1 8.34708e-07 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60873 | 0.60873 | 0.60873 | 0.0 | 94.59 Neigh | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.23 Comm | 0.0078342 | 0.0078342 | 0.0078342 | 0.0 | 1.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.05 Other | | 0.02517 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252601 -9.2874224 -9.2874224 2.3660921 -1.1483553 1.9060273 6.3406042 -9.2874224 0 1252700 -9.2874449 -9.2874449 -0.07148719 -0.21457157 0.041087043 -0.040977039 -9.2874449 0 1252800 -9.287445 -9.287445 -0.051329343 -0.11268515 0.0038122427 -0.045115127 -9.287445 0 1252900 -9.287445 -9.287445 -0.014664258 -0.025300688 -0.0067155576 -0.01197653 -9.287445 0 1253000 -9.287445 -9.287445 0.0046047705 0.001859726 0.0077489712 0.0042056145 -9.287445 0 1253100 -9.287445 -9.287445 0.00012346293 0.001899255 -4.7557053e-05 -0.0014813091 -9.287445 0 1253200 -9.287445 -9.287445 -0.0016009862 -0.0011840357 -0.0016301123 -0.0019888105 -9.287445 0 1253300 -9.287445 -9.287445 -0.0004835481 -0.00016630718 -0.001001533 -0.00028280409 -9.287445 0 1253400 -9.287445 -9.287445 -1.4304907e-05 -1.7884817e-05 -2.487896e-05 -1.5094375e-07 -9.287445 0 1253494 -9.287445 -9.287445 -5.9159452e-06 -1.5830828e-05 5.9823072e-06 -7.8993152e-06 -9.287445 0 Loop time of 1.84615 on 1 procs for 893 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28742236105 -9.28744501325 -9.28744501325 Force two-norm initial, final = 0.0181822 5.15884e-08 Force max component initial, final = 0.0167827 4.19083e-08 Final line search alpha, max atom move = 1 4.19083e-08 Iterations, force evaluations = 893 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 94.71 Neigh | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.11 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 1.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.04 Other | | 0.07222 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253494 -9.2841058 -9.2841058 6.2280428 -2.6397752 2.9138149 18.410089 -9.2841058 0 1253500 -9.2842246 -9.2842246 -3.6826249 -6.7976682 -1.4826718 -2.7675348 -9.2842246 0 1253600 -9.2842848 -9.2842848 -0.13574285 -0.10346813 -0.11374509 -0.19001533 -9.2842848 0 1253700 -9.284285 -9.284285 0.035354426 0.024286399 0.010658271 0.071118609 -9.284285 0 1253800 -9.2842851 -9.2842851 -0.075664166 -0.04091265 -0.044853062 -0.14122679 -9.2842851 0 1253900 -9.2842852 -9.2842852 -0.02598371 0.0033933334 -0.032159065 -0.049185399 -9.2842852 0 1254000 -9.2842852 -9.2842852 -0.0049590267 -0.0038131071 -0.0068436326 -0.0042203404 -9.2842852 0 1254058 -9.2842852 -9.2842852 6.1403899e-05 0.0001463878 -0.00033385276 0.00037167666 -9.2842852 0 Loop time of 1.12694 on 1 procs for 564 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28410582492 -9.28428517864 -9.28428517864 Force two-norm initial, final = 0.0510093 1.38206e-06 Force max component initial, final = 0.0487332 9.83803e-07 Final line search alpha, max atom move = 1 9.83803e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 94.56 Neigh | 0.0030413 | 0.0030413 | 0.0030413 | 0.0 | 0.27 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 1.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.04 Other | | 0.04369 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1254058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254058 -9.279449 -9.279449 9.0582131 -3.1535232 3.561374 26.766788 -9.279449 0 1254100 -9.279794 -9.279794 0.29373935 0.18236017 0.76951085 -0.070652962 -9.279794 0 1254200 -9.2798104 -9.2798104 0.002386211 -0.0083899902 -0.011788986 0.02733761 -9.2798104 0 1254300 -9.2798105 -9.2798105 -0.0039324547 -0.029401695 -0.033740121 0.051344451 -9.2798105 0 1254400 -9.2798105 -9.2798105 0.012320445 0.012976148 0.013422863 0.010562324 -9.2798105 0 1254500 -9.2798105 -9.2798105 -0.00024579313 0.0010668904 -0.0016049528 -0.000199317 -9.2798105 0 1254600 -9.2798105 -9.2798105 -0.0024555632 -0.0077930864 0.002767825 -0.0023414282 -9.2798105 0 1254700 -9.2798105 -9.2798105 -4.4374111e-05 5.9709556e-05 -0.00013150039 -6.1331502e-05 -9.2798105 0 1254763 -9.2798105 -9.2798105 1.5748926e-06 2.5615773e-06 -1.0453541e-05 1.2616642e-05 -9.2798105 0 Loop time of 1.44431 on 1 procs for 705 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27944898759 -9.27981048829 -9.27981048829 Force two-norm initial, final = 0.0736768 5.68264e-08 Force max component initial, final = 0.0708704 3.34027e-08 Final line search alpha, max atom move = 0.5 1.67014e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 94.42 Neigh | 0.0086675 | 0.0086675 | 0.0086675 | 0.0 | 0.60 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 1.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.05343 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1254763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254763 -9.2743647 -9.2743647 10.607622 -2.6112603 3.7317459 30.702381 -9.2743647 0 1254800 -9.2747991 -9.2747991 0.30112031 0.3134817 0.29507271 0.29480653 -9.2747991 0 1254900 -9.274825 -9.274825 -0.044487436 -0.026995699 -0.058999896 -0.047466713 -9.274825 0 1255000 -9.2748251 -9.2748251 -0.0039026513 -0.00040259449 0.0031652423 -0.014470602 -9.2748251 0 1255100 -9.2748251 -9.2748251 -0.0010278659 -0.00041234033 -0.00015948342 -0.0025117739 -9.2748251 0 1255200 -9.2748251 -9.2748251 -0.00033770017 -0.00037156059 -0.00010559906 -0.00053594085 -9.2748251 0 1255249 -9.2748251 -9.2748251 0.00012152534 0.00053472097 0.00030604207 -0.00047618702 -9.2748251 0 Loop time of 1.04577 on 1 procs for 486 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27436474166 -9.27482510273 -9.27482510273 Force two-norm initial, final = 0.0841217 2.06559e-06 Force max component initial, final = 0.0813178 1.41699e-06 Final line search alpha, max atom move = 1 1.41699e-06 Iterations, force evaluations = 486 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98899 | 0.98899 | 0.98899 | 0.0 | 94.57 Neigh | 0.0048299 | 0.0048299 | 0.0048299 | 0.0 | 0.46 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 1.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.04 Other | | 0.03875 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255249 -9.2779796 -9.2779796 -6.0826004 -1.2613322 0.70754011 -17.694009 -9.2779796 0 1255300 -9.278155 -9.278155 0.53337518 0.15481037 0.93144267 0.51387249 -9.278155 0 1255400 -9.2781588 -9.2781588 0.056019183 -0.10613662 0.13728621 0.13690795 -9.2781588 0 1255500 -9.2781592 -9.2781592 -0.095320261 -0.050007522 -0.12085592 -0.11509734 -9.2781592 0 1255600 -9.2781593 -9.2781593 -0.035500673 -0.030325063 -0.028300349 -0.047876608 -9.2781593 0 1255700 -9.2781595 -9.2781595 -0.024481153 -0.006226933 -0.052581009 -0.014635518 -9.2781595 0 1255800 -9.2781595 -9.2781595 0.00068766138 0.0023251589 0.0012262846 -0.0014884594 -9.2781595 0 1255889 -9.2781595 -9.2781595 2.9655249e-06 0.00045886976 -0.00061836139 0.0001683882 -9.2781595 0 Loop time of 1.39045 on 1 procs for 640 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27797955247 -9.27815945379 -9.27815945379 Force two-norm initial, final = 0.0481218 2.73199e-06 Force max component initial, final = 0.0468828 1.63794e-06 Final line search alpha, max atom move = 1 1.63794e-06 Iterations, force evaluations = 640 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 94.71 Neigh | 0.005837 | 0.005837 | 0.005837 | 0.0 | 0.42 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 1.17 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.05069 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1255889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255889 -9.2729841 -9.2729841 9.8396955 -3.8843705 4.1770625 29.226394 -9.2729841 0 1255900 -9.273318 -9.273318 1.9445245 2.7012638 -4.8326584 7.964968 -9.273318 0 1256000 -9.2733977 -9.2733977 0.37360319 0.4368247 0.35120105 0.33278384 -9.2733977 0 1256100 -9.273399 -9.273399 -0.045062267 -0.069703278 -0.12739649 0.061912964 -9.273399 0 1256200 -9.2733995 -9.2733995 -0.11171572 -0.13689985 0.077587032 -0.27583435 -9.2733995 0 1256300 -9.2734004 -9.2734004 -0.0018727821 0.010401352 0.0028358737 -0.018855571 -9.2734004 0 1256400 -9.2734004 -9.2734004 0.00023854455 0.00043822564 0.00086108251 -0.0005836745 -9.2734004 0 1256500 -9.2734004 -9.2734004 3.2297583e-05 0.00017196881 4.4508699e-05 -0.00011958476 -9.2734004 0 1256585 -9.2734004 -9.2734004 -8.0265907e-06 -4.7562604e-06 -6.8989775e-06 -1.2424534e-05 -9.2734004 0 Loop time of 1.9499 on 1 procs for 696 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27298409042 -9.2734004238 -9.2734004238 Force two-norm initial, final = 0.0806728 4.07366e-08 Force max component initial, final = 0.0774192 3.29102e-08 Final line search alpha, max atom move = 1 3.29102e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8532 | 1.8532 | 1.8532 | 0.0 | 95.04 Neigh | 0.0044279 | 0.0044279 | 0.0044279 | 0.0 | 0.23 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 0.93 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.04 Other | | 0.07336 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256585 -9.2685803 -9.2685803 9.2499732 -3.5703274 3.7179674 27.60228 -9.2685803 0 1256600 -9.2688824 -9.2688824 -8.4700633 -10.63565 -9.6949173 -5.0796224 -9.2688824 0 1256700 -9.2689476 -9.2689476 0.077512018 0.0014362663 0.15004226 0.081057527 -9.2689476 0 1256800 -9.2689478 -9.2689478 0.026896983 0.051446072 0.012317689 0.016927189 -9.2689478 0 1256900 -9.2689479 -9.2689479 0.012344168 -0.03410601 0.06950454 0.0016339747 -9.2689479 0 1257000 -9.2689479 -9.2689479 0.0068776294 0.011888789 -9.14389e-06 0.0087532433 -9.2689479 0 1257100 -9.2689479 -9.2689479 0.0018714958 -0.0039478228 0.0067535622 0.002808748 -9.2689479 0 1257200 -9.2689479 -9.2689479 -0.0017386826 5.6749622e-05 -0.0041220011 -0.0011507964 -9.2689479 0 1257300 -9.2689479 -9.2689479 -0.0006460688 -0.00013878014 -0.00099007526 -0.00080935099 -9.2689479 0 1257390 -9.2689479 -9.2689479 -7.8912819e-06 -0.00010306329 9.6552572e-05 -1.7163131e-05 -9.2689479 0 Loop time of 1.73314 on 1 procs for 805 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26858027827 -9.26894787057 -9.26894787057 Force two-norm initial, final = 0.0760679 3.98742e-07 Force max component initial, final = 0.0731445 2.73237e-07 Final line search alpha, max atom move = 0.5 1.36618e-07 Iterations, force evaluations = 805 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 94.41 Neigh | 0.0025928 | 0.0025928 | 0.0025928 | 0.0 | 0.15 Comm | 0.031846 | 0.031846 | 0.031846 | 0.0 | 1.84 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.04 Other | | 0.06163 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1257390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257390 -9.2647754 -9.2647754 7.7790664 -3.6893816 2.8727505 24.15383 -9.2647754 0 1257400 -9.2649905 -9.2649905 -5.0695272 -0.718711 -17.34975 2.8598796 -9.2649905 0 1257500 -9.2650579 -9.2650579 -0.043815128 -0.031100538 -0.052023761 -0.048321086 -9.2650579 0 1257600 -9.2650582 -9.2650582 0.064525185 0.04742556 -0.0071941531 0.15334415 -9.2650582 0 1257700 -9.2650582 -9.2650582 0.010542096 -0.0049692572 0.019563025 0.017032519 -9.2650582 0 1257775 -9.2650582 -9.2650582 4.2722773e-06 0.00017405986 -0.00049205621 0.00033081318 -9.2650582 0 Loop time of 0.814541 on 1 procs for 385 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 = -9.26477538182 -9.26505823743 -9.26505823743 Force two-norm initial, final = 0.0666383 2.2877e-06 Force max component initial, final = 0.0640296 1.30476e-06 Final line search alpha, max atom move = 1 1.30476e-06 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76757 | 0.76757 | 0.76757 | 0.0 | 94.23 Neigh | 0.0055158 | 0.0055158 | 0.0055158 | 0.0 | 0.68 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 1.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.04 Other | | 0.03097 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257775 -9.2616925 -9.2616925 6.6223715 -2.5963769 2.4479337 20.015558 -9.2616925 0 1257800 -9.2618695 -9.2618695 1.4511216 2.1017577 0.61680239 1.6348046 -9.2618695 0 1257900 -9.2618822 -9.2618822 0.36502056 0.38154952 0.75952726 -0.046015103 -9.2618822 0 1258000 -9.2618852 -9.2618852 0.59649293 0.52519914 0.91186219 0.35241746 -9.2618852 0 1258100 -9.2618864 -9.2618864 -0.028301858 -0.029229126 -0.049792277 -0.0058841727 -9.2618864 0 1258200 -9.2618865 -9.2618865 -6.3755884e-05 0.0014424832 0.00063326783 -0.0022670186 -9.2618865 0 1258300 -9.2618865 -9.2618865 -0.00025050296 -0.00033388573 -0.00027279118 -0.00014483197 -9.2618865 0 1258400 -9.2618865 -9.2618865 1.3654468e-06 1.2394772e-06 1.6788487e-06 1.1780143e-06 -9.2618865 0 1258480 -9.2618865 -9.2618865 2.2691306e-09 1.3108149e-07 -5.5194823e-08 -6.9079272e-08 -9.2618865 0 Loop time of 1.48054 on 1 procs for 705 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 = -9.2616925224 -9.26188652547 -9.26188652547 Force two-norm initial, final = 0.055072 4.77406e-10 Force max component initial, final = 0.0530774 3.47715e-10 Final line search alpha, max atom move = 0.5 1.73858e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 94.59 Neigh | 0.0036378 | 0.0036378 | 0.0036378 | 0.0 | 0.25 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 1.25 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.05725 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1258480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258480 -9.2593492 -9.2593492 5.6763505 -1.4708221 2.2637447 16.236129 -9.2593492 0 1258500 -9.2594601 -9.2594601 -0.14383702 -0.20022098 -0.26774486 0.036454785 -9.2594601 0 1258600 -9.2594716 -9.2594716 -0.0015523212 -0.068998121 -0.030101977 0.094443135 -9.2594716 0 1258700 -9.2594717 -9.2594717 -0.016106786 -0.015589607 -0.018702393 -0.014028359 -9.2594717 0 1258800 -9.2594717 -9.2594717 -0.0055155036 0.014187642 0.000330636 -0.031064789 -9.2594717 0 1258900 -9.2594717 -9.2594717 0.00068576428 0.0017608408 0.00047486546 -0.00017841339 -9.2594717 0 1259000 -9.2594717 -9.2594717 0.00011823237 -0.00014961619 0.00029785793 0.00020645535 -9.2594717 0 1259038 -9.2594717 -9.2594717 -6.2232191e-05 0.00015617072 -0.00025694945 -8.5917841e-05 -9.2594717 0 Loop time of 1.14313 on 1 procs for 558 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 = -9.2593491572 -9.25947172817 -9.25947172817 Force two-norm initial, final = 0.0445137 9.3405e-07 Force max component initial, final = 0.043067 6.81717e-07 Final line search alpha, max atom move = 1 6.81717e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 94.33 Neigh | 0.0052681 | 0.0052681 | 0.0052681 | 0.0 | 0.46 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 1.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.04 Other | | 0.04467 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1259038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259038 -9.2577445 -9.2577445 3.4586011 -1.7419334 1.6008104 10.516926 -9.2577445 0 1259100 -9.2577983 -9.2577983 -0.67579518 -1.3208833 -0.33769126 -0.36881101 -9.2577983 0 1259200 -9.257801 -9.257801 -0.22817637 -0.29821704 -0.46366246 0.0773504 -9.257801 0 1259300 -9.2578012 -9.2578012 0.0053800115 0.0082021004 -0.039201106 0.04713904 -9.2578012 0 1259400 -9.2578012 -9.2578012 -0.027887522 -0.025953436 -0.030207896 -0.027501233 -9.2578012 0 1259500 -9.2578012 -9.2578012 -0.0011308772 0.00091757791 -0.0016273764 -0.002682833 -9.2578012 0 1259600 -9.2578012 -9.2578012 -3.7969057e-05 -6.2685936e-05 -1.6845387e-05 -3.4375848e-05 -9.2578012 0 1259676 -9.2578012 -9.2578012 -9.2482025e-07 -1.8022608e-06 -2.2121703e-06 1.2399704e-06 -9.2578012 0 Loop time of 1.29766 on 1 procs for 638 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25774452651 -9.25780123386 -9.25780123386 Force two-norm initial, final = 0.0291886 9.90636e-09 Force max component initial, final = 0.0279033 5.87015e-09 Final line search alpha, max atom move = 1 5.87015e-09 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 94.54 Neigh | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.24 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 1.24 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.05093 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259676 -9.2568902 -9.2568902 1.2390604 -1.177356 0.12003372 4.7745036 -9.2568902 0 1259700 -9.256903 -9.256903 0.042255035 0.10847932 0.040040307 -0.021754522 -9.256903 0 1259800 -9.256904 -9.256904 0.0037914094 0.01925241 -0.049554515 0.041676333 -9.256904 0 1259900 -9.256904 -9.256904 0.00047369269 0.0014786315 -0.0011875949 0.0011300415 -9.256904 0 1260000 -9.256904 -9.256904 -0.00024077071 -8.8338562e-05 -0.00074707121 0.00011309765 -9.256904 0 1260036 -9.256904 -9.256904 7.0583036e-07 -2.7296377e-05 -7.0906661e-06 3.6504534e-05 -9.256904 0 Loop time of 0.734002 on 1 procs for 360 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 = -9.25689022309 -9.25690403207 -9.25690403207 Force two-norm initial, final = 0.0133989 2.70461e-07 Force max component initial, final = 0.0126698 9.68688e-08 Final line search alpha, max atom move = 0.5 4.84344e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69371 | 0.69371 | 0.69371 | 0.0 | 94.51 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.25 Comm | 0.0091069 | 0.0091069 | 0.0091069 | 0.0 | 1.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.04 Other | | 0.02897 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260036 -9.256739 -9.256739 0.3383339 -0.11059241 0.10227756 1.0233166 -9.256739 0 1260100 -9.2567396 -9.2567396 0.012085291 0.0079294768 0.010203076 0.01812332 -9.2567396 0 1260200 -9.2567396 -9.2567396 7.9064189e-05 0.00095923498 0.00051909115 -0.0012411336 -9.2567396 0 1260300 -9.2567396 -9.2567396 -0.00067493034 -0.00066185346 -0.00077913274 -0.00058380481 -9.2567396 0 1260341 -9.2567396 -9.2567396 -0.00013374645 -0.0001261113 -0.00014235572 -0.00013277233 -9.2567396 0 Loop time of 0.654212 on 1 procs for 305 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 = -9.25673903635 -9.2567395803 -9.2567395803 Force two-norm initial, final = 0.0028035 6.54409e-07 Force max component initial, final = 0.00271568 3.7779e-07 Final line search alpha, max atom move = 1 3.7779e-07 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61963 | 0.61963 | 0.61963 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077634 | 0.0077634 | 0.0077634 | 0.0 | 1.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.04 Other | | 0.02648 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260341 -9.2572989 -9.2572989 -1.151451 0.49256845 -0.41027659 -3.5366447 -9.2572989 0 1260400 -9.2573054 -9.2573054 -0.063507321 0.15943632 -0.27929283 -0.070665455 -9.2573054 0 1260500 -9.2573055 -9.2573055 -0.0013689566 -0.00087328472 -0.0010626455 -0.0021709395 -9.2573055 0 1260600 -9.2573055 -9.2573055 -0.00024027857 -0.00023239904 0.0002891948 -0.00077763148 -9.2573055 0 1260700 -9.2573055 -9.2573055 2.9348848e-08 -2.8354563e-06 -4.4825194e-07 3.3717548e-06 -9.2573055 0 1260706 -9.2573055 -9.2573055 4.6096918e-07 3.5036223e-07 6.2222757e-07 4.1031774e-07 -9.2573055 0 Loop time of 0.807784 on 1 procs for 365 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 = -9.25729894377 -9.257305486 -9.257305486 Force two-norm initial, final = 0.00973627 8.32575e-09 Force max component initial, final = 0.00938572 1.76733e-09 Final line search alpha, max atom move = 0.5 8.83666e-10 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76474 | 0.76474 | 0.76474 | 0.0 | 94.67 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.13 Comm | 0.0098679 | 0.0098679 | 0.0098679 | 0.0 | 1.22 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.05 Other | | 0.03165 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260706 -9.2585695 -9.2585695 -2.5977691 1.0696887 -0.91114192 -7.951854 -9.2585695 0 1260800 -9.2586026 -9.2586026 0.13754348 -0.07945885 0.44442611 0.047663182 -9.2586026 0 1260900 -9.258603 -9.258603 0.03365133 0.01531332 0.10476194 -0.019121266 -9.258603 0 1261000 -9.2586032 -9.2586032 0.019390756 0.08755808 -0.03082292 0.0014371076 -9.2586032 0 1261100 -9.2586033 -9.2586033 -0.0074073715 -0.020261159 -0.0024494555 0.00048849969 -9.2586033 0 1261200 -9.2586033 -9.2586033 -0.00062912252 -0.0010210051 -0.0014573862 0.00059102367 -9.2586033 0 1261300 -9.2586033 -9.2586033 -2.022165e-05 0.00014259169 -0.0002567807 5.3524066e-05 -9.2586033 0 1261400 -9.2586033 -9.2586033 4.9316067e-05 0.00017716607 7.5850787e-06 -3.6802949e-05 -9.2586033 0 1261412 -9.2586033 -9.2586033 -4.7960144e-08 1.1824233e-07 -1.3490125e-07 -1.272215e-07 -9.2586033 0 Loop time of 1.57182 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25856952706 -9.25860329077 -9.25860329077 Force two-norm initial, final = 0.0218758 4.39842e-08 Force max component initial, final = 0.0211019 1.219e-08 Final line search alpha, max atom move = 0.5 6.09502e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 95.09 Neigh | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.14 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 1.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.05618 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261412 -9.2605528 -9.2605528 -3.9918206 1.6127055 -1.4055901 -12.182577 -9.2605528 0 1261500 -9.260633 -9.260633 -0.33459489 -0.894085 -0.20513503 0.095435359 -9.260633 0 1261600 -9.2606336 -9.2606336 0.1382044 0.23424318 0.047966047 0.13240398 -9.2606336 0 1261700 -9.2606337 -9.2606337 -0.039664447 -0.045086853 -0.028397756 -0.045508732 -9.2606337 0 1261800 -9.2606337 -9.2606337 0.005231164 0.0032282463 0.0061271762 0.0063380696 -9.2606337 0 1261900 -9.2606337 -9.2606337 -0.00076831013 0.0014139199 -0.0022469748 -0.0014718755 -9.2606337 0 1262000 -9.2606337 -9.2606337 0.00014200356 -0.00074267306 0.00072390767 0.00044477608 -9.2606337 0 1262074 -9.2606337 -9.2606337 8.7825636e-05 0.00040867202 5.0562557e-05 -0.00019575767 -9.2606337 0 Loop time of 1.35186 on 1 procs for 662 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26055278376 -9.26063367845 -9.26063367845 Force two-norm initial, final = 0.0335094 1.21418e-06 Force max component initial, final = 0.0323251 1.08413e-06 Final line search alpha, max atom move = 1 1.08413e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 93.41 Neigh | 0.0043576 | 0.0043576 | 0.0043576 | 0.0 | 0.32 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 2.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.05111 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262074 -9.2632431 -9.2632431 -5.3119487 2.1137384 -1.8951695 -16.154415 -9.2632431 0 1262100 -9.2633735 -9.2633735 -0.68347975 -1.0031287 -0.36753274 -0.67977778 -9.2633735 0 1262200 -9.2633847 -9.2633847 -0.083776844 -0.39739911 0.14586216 0.00020641222 -9.2633847 0 1262300 -9.2633876 -9.2633876 -0.13542952 -0.10432221 0.042287248 -0.3442536 -9.2633876 0 1262400 -9.2633881 -9.2633881 -0.03663775 0.063012735 -0.17787814 0.0049521555 -9.2633881 0 1262500 -9.2633884 -9.2633884 0.0063930148 0.013498916 -0.0099525606 0.01563269 -9.2633884 0 1262600 -9.2633884 -9.2633884 -0.010050426 -0.0062130364 -0.016450381 -0.0074878596 -9.2633884 0 1262700 -9.2633884 -9.2633884 0.00080074302 0.0060525747 -0.0015778253 -0.0020725204 -9.2633884 0 1262800 -9.2633884 -9.2633884 0.0012823819 0.0037993624 0.002908318 -0.0028605347 -9.2633884 0 1262900 -9.2633884 -9.2633884 0.00066844538 0.00058424709 0.00064574065 0.00077534839 -9.2633884 0 1263000 -9.2633884 -9.2633884 0.00016733735 -0.00078378553 -0.00073138157 0.0020171792 -9.2633884 0 1263100 -9.2633884 -9.2633884 -0.00039317168 -0.00050975152 -0.00059312979 -7.6633746e-05 -9.2633884 0 1263108 -9.2633884 -9.2633884 -0.00031371891 -0.00059655884 -0.0004637703 0.00011917242 -9.2633884 0 Loop time of 2.11608 on 1 procs for 1034 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 = -9.26324310994 -9.26338840351 -9.26338840351 Force two-norm initial, final = 0.0444365 2.12053e-06 Force max component initial, final = 0.0428559 1.58215e-06 Final line search alpha, max atom move = 1 1.58215e-06 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0008 | 2.0008 | 2.0008 | 0.0 | 94.55 Neigh | 0.0058768 | 0.0058768 | 0.0058768 | 0.0 | 0.28 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 1.23 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.08221 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1263108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263108 -9.2666674 -9.2666674 -6.2430487 3.428875 -3.1466859 -19.011335 -9.2666674 0 1263200 -9.2668807 -9.2668807 0.17150199 0.27131162 0.085202496 0.15799184 -9.2668807 0 1263300 -9.2668817 -9.2668817 0.046002029 0.028744417 0.077646978 0.031614693 -9.2668817 0 1263400 -9.266882 -9.266882 0.040544415 0.074227461 0.033346186 0.014059599 -9.266882 0 1263500 -9.2668822 -9.2668822 -0.018303467 -0.018603507 -0.01828554 -0.018021352 -9.2668822 0 1263600 -9.2668822 -9.2668822 0.0096121936 0.010999069 0.0027604504 0.015077061 -9.2668822 0 1263700 -9.2668822 -9.2668822 -0.0017970604 0.0025338115 -0.0024544412 -0.0054705514 -9.2668822 0 1263800 -9.2668822 -9.2668822 -0.00035929554 -0.00019499155 -0.0057674891 0.004884594 -9.2668822 0 1263900 -9.2668822 -9.2668822 -0.00014255961 3.8811834e-05 -0.00038607571 -8.0414961e-05 -9.2668822 0 1263948 -9.2668822 -9.2668822 -7.5639034e-06 5.2843141e-06 -1.0870274e-05 -1.710575e-05 -9.2668822 0 Loop time of 2.07745 on 1 procs for 840 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26666738489 -9.26688216419 -9.26688216419 Force two-norm initial, final = 0.0530705 6.30547e-08 Force max component initial, final = 0.0504224 4.53693e-08 Final line search alpha, max atom move = 1 4.53693e-08 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9439 | 1.9439 | 1.9439 | 0.0 | 93.57 Neigh | 0.008281 | 0.008281 | 0.008281 | 0.0 | 0.40 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.06 Other | | 0.1011 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1263948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263948 -9.2707323 -9.2707323 -7.5785545 2.8805469 -2.9182715 -22.697939 -9.2707323 0 1264000 -9.2710277 -9.2710277 -0.23997152 0.88472297 -0.66395747 -0.94068005 -9.2710277 0 1264100 -9.2710391 -9.2710391 0.12564673 0.00013916498 0.2487823 0.12801872 -9.2710391 0 1264200 -9.27104 -9.27104 -0.078210831 0.03027208 -0.26194463 -0.0029599454 -9.27104 0 1264300 -9.2710403 -9.2710403 -0.013595842 0.021406067 -0.074530999 0.012337407 -9.2710403 0 1264400 -9.2710403 -9.2710403 -0.0069928083 -0.012428779 0.0077028375 -0.016252483 -9.2710403 0 1264500 -9.2710403 -9.2710403 -0.00097220792 0.0014970042 -0.0017924207 -0.0026212072 -9.2710403 0 1264600 -9.2710403 -9.2710403 -0.00023173438 -0.00052785609 0.00071811002 -0.00088545706 -9.2710403 0 1264654 -9.2710403 -9.2710403 -1.2382216e-07 9.0725538e-07 -2.6952486e-07 -1.009197e-06 -9.2710403 0 Loop time of 1.52238 on 1 procs for 706 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27073234351 -9.27104034827 -9.27104034827 Force two-norm initial, final = 0.062488 1.3193e-07 Force max component initial, final = 0.0601825 2.93165e-08 Final line search alpha, max atom move = 0.5 1.46582e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 94.45 Neigh | 0.01125 | 0.01125 | 0.01125 | 0.0 | 0.74 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 1.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.05423 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1264654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264654 -9.2753141 -9.2753141 -8.9125408 2.1764082 -3.3437243 -25.570306 -9.2753141 0 1264700 -9.2756724 -9.2756724 0.040837516 -0.22111312 0.21628101 0.12734466 -9.2756724 0 1264800 -9.2756867 -9.2756867 0.012592257 -0.09126992 0.11168584 0.017360854 -9.2756867 0 1264900 -9.2756871 -9.2756871 0.076176558 0.063915098 0.11642832 0.048186254 -9.2756871 0 1265000 -9.2756872 -9.2756872 -0.024173698 0.0079227947 0.0024965455 -0.082940435 -9.2756872 0 1265100 -9.2756872 -9.2756872 -0.0028686746 0.0038241743 -0.0047925236 -0.0076376745 -9.2756872 0 1265200 -9.2756872 -9.2756872 -0.0015892039 -0.0051715163 0.0036148621 -0.0032109576 -9.2756872 0 1265300 -9.2756872 -9.2756872 -0.00092195501 0.0011217087 -0.0012387645 -0.0026488092 -9.2756872 0 1265400 -9.2756872 -9.2756872 7.9066379e-05 0.0011146694 -0.00021796053 -0.00065950971 -9.2756872 0 1265500 -9.2756872 -9.2756872 5.152224e-05 8.8329392e-05 6.9524755e-05 -3.2874264e-06 -9.2756872 0 1265591 -9.2756872 -9.2756872 3.4731062e-08 3.5514153e-07 4.7539594e-08 -2.9848794e-07 -9.2756872 0 Loop time of 1.98916 on 1 procs for 937 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 = -9.27531406083 -9.27568718471 -9.27568718471 Force two-norm initial, final = 0.0700483 1.37176e-09 Force max component initial, final = 0.0677732 9.40833e-10 Final line search alpha, max atom move = 1 9.40833e-10 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.874 | 1.874 | 1.874 | 0.0 | 94.21 Neigh | 0.0091045 | 0.0091045 | 0.0091045 | 0.0 | 0.46 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 1.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.08058 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 1265591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265591 -9.2800709 -9.2800709 -8.7150153 2.5202586 -3.628617 -25.036687 -9.2800709 0 1265600 -9.2803228 -9.2803228 -1.5019365 0.24117284 -0.16714584 -4.5798365 -9.2803228 0 1265700 -9.28044 -9.28044 -1.547912 -3.0422438 -1.1392379 -0.46225417 -9.28044 0 1265800 -9.2804456 -9.2804456 0.011720318 0.054545401 0.089197176 -0.10858162 -9.2804456 0 1265900 -9.2804459 -9.2804459 0.0037923209 0.048964419 0.028127187 -0.065714644 -9.2804459 0 1266000 -9.2804461 -9.2804461 -0.00013314022 0.0035937017 0.0028941275 -0.0068872498 -9.2804461 0 1266100 -9.2804461 -9.2804461 -0.016100918 -0.027699887 -0.030583618 0.0099807516 -9.2804461 0 1266200 -9.2804461 -9.2804461 0.0012737847 0.0011605074 0.0010140609 0.0016467858 -9.2804461 0 1266224 -9.2804461 -9.2804461 -0.00033874189 -0.00048998721 -0.00044539256 -8.0845887e-05 -9.2804461 0 Loop time of 1.29844 on 1 procs for 633 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 = -9.28007092556 -9.2804461018 -9.2804461018 Force two-norm initial, final = 0.0688847 1.7835e-06 Force max component initial, final = 0.0663326 1.29753e-06 Final line search alpha, max atom move = 1 1.29753e-06 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 93.56 Neigh | 0.016012 | 0.016012 | 0.016012 | 0.0 | 1.23 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 1.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.05004 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 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 : 1266224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266224 -9.2844661 -9.2844661 -7.6002773 3.3294416 -3.6850911 -22.445182 -9.2844661 0 1266300 -9.2847669 -9.2847669 0.10173798 -0.1081234 0.14358565 0.2697517 -9.2847669 0 1266400 -9.2847702 -9.2847702 0.02497565 0.30339324 -0.13646176 -0.092004526 -9.2847702 0 1266500 -9.2847707 -9.2847707 -0.0069104848 -0.002142085 -0.035639271 0.017049902 -9.2847707 0 1266600 -9.2847707 -9.2847707 0.00042381336 0.0010290744 0.0014768293 -0.0012344637 -9.2847707 0 1266700 -9.2847707 -9.2847707 -0.0024843753 -0.0026369346 -0.0011221511 -0.0036940401 -9.2847707 0 1266787 -9.2847707 -9.2847707 0.0001635203 -5.2358803e-05 0.0001358408 0.0004070789 -9.2847707 0 Loop time of 1.19624 on 1 procs for 563 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 = -9.28446608761 -9.28477072215 -9.28477072215 Force two-norm initial, final = 0.062271 1.22541e-06 Force max component initial, final = 0.0594441 1.07819e-06 Final line search alpha, max atom move = 1 1.07819e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 94.23 Neigh | 0.0087593 | 0.0087593 | 0.0087593 | 0.0 | 0.73 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 1.23 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.04 Other | | 0.04495 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 Dangerous builds = 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 : 1266787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266787 -9.2877032 -9.2877032 -5.4939931 3.1896462 -3.3899056 -16.28172 -9.2877032 0 1266800 -9.2878346 -9.2878346 0.52678125 0.60719344 0.58550768 0.38764262 -9.2878346 0 1266900 -9.2878612 -9.2878612 0.20698604 0.6435552 -0.43645999 0.41386292 -9.2878612 0 1267000 -9.2878628 -9.2878628 0.040504197 0.1516248 0.057077635 -0.087189846 -9.2878628 0 1267100 -9.2878631 -9.2878631 -0.030459391 -0.08913353 0.019127253 -0.021371897 -9.2878631 0 1267200 -9.2878632 -9.2878632 0.017634794 0.0023775903 0.017429982 0.033096811 -9.2878632 0 1267300 -9.2878632 -9.2878632 0.012961564 0.0062930821 0.012323818 0.020267791 -9.2878632 0 1267398 -9.2878632 -9.2878632 -0.00040883283 -0.00053690756 -0.00025029419 -0.00043929673 -9.2878632 0 Loop time of 1.3611 on 1 procs for 611 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28770318623 -9.28786324451 -9.28786324451 Force two-norm initial, final = 0.0458484 1.97388e-06 Force max component initial, final = 0.0431068 1.42096e-06 Final line search alpha, max atom move = 1 1.42096e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 94.77 Neigh | 0.0046802 | 0.0046802 | 0.0046802 | 0.0 | 0.34 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 1.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.04 Other | | 0.04997 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1267398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267398 -9.2889744 -9.2889744 -1.6825453 2.9676335 -2.0332374 -5.982032 -9.2889744 0 1267400 -9.2889759 -9.2889759 -0.62203601 -0.78557312 -0.81041393 -0.27012099 -9.2889759 0 1267500 -9.2889954 -9.2889954 0.23614326 0.2635173 0.25079481 0.19411768 -9.2889954 0 1267600 -9.2889959 -9.2889959 0.058556366 -0.049192422 -0.046682616 0.27154414 -9.2889959 0 1267700 -9.2889961 -9.2889961 -0.002297567 0.024819149 0.037258339 -0.06897019 -9.2889961 0 1267800 -9.2889961 -9.2889961 -0.031878618 -0.031462009 -0.052550207 -0.011623637 -9.2889961 0 1267900 -9.2889961 -9.2889961 -0.0026348965 0.0034727865 0.002133458 -0.013510934 -9.2889961 0 1268000 -9.2889961 -9.2889961 -0.00041639563 -0.0008872566 0.00029828988 -0.00066022017 -9.2889961 0 1268100 -9.2889961 -9.2889961 -0.0010245874 -0.0009909384 -0.0011176051 -0.00096521857 -9.2889961 0 1268200 -9.2889961 -9.2889961 -0.0008689609 -0.0022160414 0.0004128148 -0.00080365613 -9.2889961 0 1268300 -9.2889961 -9.2889961 -0.00034163747 0.00049429133 -0.0010883042 -0.00043089957 -9.2889961 0 1268400 -9.2889961 -9.2889961 0.00044027764 0.00048981373 0.00037217971 0.00045883948 -9.2889961 0 1268433 -9.2889961 -9.2889961 -5.9160047e-05 -0.00014403163 -0.00026039965 0.00022695115 -9.2889961 0 Loop time of 2.39865 on 1 procs for 1035 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 = -9.28897436288 -9.288996084 -9.288996084 Force two-norm initial, final = 0.0188105 9.93432e-07 Force max component initial, final = 0.0158343 6.89271e-07 Final line search alpha, max atom move = 1 6.89271e-07 Iterations, force evaluations = 1035 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2803 | 2.2803 | 2.2803 | 0.0 | 95.06 Neigh | 0.0022943 | 0.0022943 | 0.0022943 | 0.0 | 0.10 Comm | 0.026931 | 0.026931 | 0.026931 | 0.0 | 1.12 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.04 Other | | 0.08792 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1268433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268433 -9.2876846 -9.2876846 2.5568475 1.3293275 -0.82154467 7.1627595 -9.2876846 0 1268500 -9.2877125 -9.2877125 -0.023228283 -0.073656365 -0.017151636 0.021123152 -9.2877125 0 1268600 -9.2877131 -9.2877131 0.0026456594 0.0011363367 -0.012548173 0.019348814 -9.2877131 0 1268700 -9.2877132 -9.2877132 -0.0043451763 -0.0016679327 -0.0061533095 -0.0052142866 -9.2877132 0 1268800 -9.2877132 -9.2877132 0.001429749 0.0014966863 0.0014370196 0.0013555409 -9.2877132 0 1268900 -9.2877132 -9.2877132 -0.00021988256 -0.00029278714 -0.00025457936 -0.00011228118 -9.2877132 0 1268939 -9.2877132 -9.2877132 -4.9442468e-08 -9.4228819e-07 -1.1655492e-06 1.95951e-06 -9.2877132 0 Loop time of 1.38156 on 1 procs for 506 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28768455833 -9.28771318995 -9.28771318995 Force two-norm initial, final = 0.01987 1.20308e-08 Force max component initial, final = 0.0189581 5.18625e-09 Final line search alpha, max atom move = 1 5.18625e-09 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 95.56 Neigh | 0.0033393 | 0.0033393 | 0.0033393 | 0.0 | 0.24 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 1.00 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.04362 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1268939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268939 -9.2839475 -9.2839475 7.111715 1.0671228 -0.25352441 20.521547 -9.2839475 0 1269000 -9.2841598 -9.2841598 -0.54367204 -0.28557234 -1.122636 -0.22280777 -9.2841598 0 1269100 -9.2841645 -9.2841645 0.26912365 0.63041383 0.23366259 -0.056705475 -9.2841645 0 1269200 -9.284166 -9.284166 0.25061293 -0.048700498 0.3349014 0.46563788 -9.284166 0 1269300 -9.2841679 -9.2841679 -0.1157525 -0.45934903 -0.22933314 0.34142467 -9.2841679 0 1269400 -9.2841685 -9.2841685 -0.050371655 -0.01817086 -0.071636315 -0.06130779 -9.2841685 0 1269500 -9.2841686 -9.2841686 0.0091634433 0.01157432 0.017179932 -0.0012639216 -9.2841686 0 1269600 -9.2841686 -9.2841686 0.0020237385 0.0035589885 -0.0027464503 0.0052586775 -9.2841686 0 1269700 -9.2841686 -9.2841686 0.0001963436 -0.00024468758 0.00019931474 0.00063440364 -9.2841686 0 1269783 -9.2841686 -9.2841686 5.9638232e-05 0.00043810881 -0.00013884319 -0.00012035092 -9.2841686 0 Loop time of 1.96655 on 1 procs for 844 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28394749858 -9.28416856436 -9.28416856436 Force two-norm initial, final = 0.0557423 1.25961e-06 Force max component initial, final = 0.0543209 1.16006e-06 Final line search alpha, max atom move = 1 1.16006e-06 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.858 | 1.858 | 1.858 | 0.0 | 94.48 Neigh | 0.0042598 | 0.0042598 | 0.0042598 | 0.0 | 0.22 Comm | 0.022514 | 0.022514 | 0.022514 | 0.0 | 1.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.08087 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1269783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269783 -9.2786275 -9.2786275 10.161875 0.56450073 -0.013085335 29.934208 -9.2786275 0 1269800 -9.2790216 -9.2790216 -0.23708706 -0.13488659 0.17090953 -0.74728412 -9.2790216 0 1269900 -9.2790915 -9.2790915 -0.015345055 -0.093107388 -0.0055637171 0.052635941 -9.2790915 0 1270000 -9.2790917 -9.2790917 -0.13792278 -0.17942108 -0.18086045 -0.053486813 -9.2790917 0 1270100 -9.2790918 -9.2790918 -0.000730048 0.00083077031 -0.0012563627 -0.0017645516 -9.2790918 0 1270200 -9.2790918 -9.2790918 0.0001970605 -0.0005568827 0.0011144657 3.3598519e-05 -9.2790918 0 1270300 -9.2790918 -9.2790918 -0.0001560603 -0.0012242478 0.00063681491 0.00011925198 -9.2790918 0 1270360 -9.2790918 -9.2790918 9.3719354e-05 0.0004409438 -0.00037156847 0.00021178273 -9.2790918 0 Loop time of 1.29843 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 = -9.27862752704 -9.27909177468 -9.27909177468 Force two-norm initial, final = 0.0812821 1.66455e-06 Force max component initial, final = 0.0792569 1.16807e-06 Final line search alpha, max atom move = 1 1.16807e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 94.21 Neigh | 0.0081835 | 0.0081835 | 0.0081835 | 0.0 | 0.63 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 1.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.04 Other | | 0.05019 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1270360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270360 -9.2726965 -9.2726965 11.548026 -1.1952405 0.5722627 35.267057 -9.2726965 0 1270400 -9.2732804 -9.2732804 -1.4144861 -0.8584496 -2.2958955 -1.0891132 -9.2732804 0 1270500 -9.273318 -9.273318 -0.19930497 -0.23818436 -0.12703158 -0.23269898 -9.273318 0 1270600 -9.2733186 -9.2733186 -0.011338692 -0.016206146 -0.014727263 -0.0030826659 -9.2733186 0 1270700 -9.2733187 -9.2733187 -0.002456617 -0.012655219 -0.01096899 0.016254358 -9.2733187 0 1270800 -9.2733187 -9.2733187 0.0027217364 -0.0016668039 0.0046665625 0.0051654508 -9.2733187 0 1270900 -9.2733187 -9.2733187 0.00029767147 0.00038946346 0.00035899086 0.0001445601 -9.2733187 0 1271000 -9.2733187 -9.2733187 0.00029512174 0.00076373723 5.4010604e-05 6.7617376e-05 -9.2733187 0 1271080 -9.2733187 -9.2733187 -7.6391433e-08 -1.595149e-06 2.0548837e-06 -6.8890905e-07 -9.2733187 0 Loop time of 1.64053 on 1 procs for 720 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 = -9.27269648975 -9.27331867831 -9.27331867831 Force two-norm initial, final = 0.0957785 1.47636e-07 Force max component initial, final = 0.0934134 2.82471e-08 Final line search alpha, max atom move = 0.5 1.41235e-08 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 93.53 Neigh | 0.0082319 | 0.0082319 | 0.0082319 | 0.0 | 0.50 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 1.20 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.07724 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1271080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271080 -9.2668773 -9.2668773 12.079183 -1.1205667 0.86167392 36.496442 -9.2668773 0 1271100 -9.2674426 -9.2674426 1.6337016 1.4947126 4.0899195 -0.68352726 -9.2674426 0 1271200 -9.2675082 -9.2675082 0.7369715 3.543074 -0.11008496 -1.2220745 -9.2675082 0 1271300 -9.2675209 -9.2675209 -0.040618324 -0.047617613 -0.12427849 0.05004113 -9.2675209 0 1271400 -9.267521 -9.267521 -0.045882778 0.042381967 -0.049975859 -0.13005444 -9.267521 0 1271500 -9.267521 -9.267521 -6.9209285e-05 0.0011106712 -0.0012624963 -5.5802744e-05 -9.267521 0 1271600 -9.267521 -9.267521 -0.00016075851 0.00017865821 -0.00061349213 -4.7441625e-05 -9.267521 0 1271609 -9.267521 -9.267521 5.9343704e-05 1.2973868e-05 0.0013032553 -0.0011381981 -9.267521 0 Loop time of 1.23604 on 1 procs for 529 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 = -9.26687727512 -9.26752104057 -9.26752104057 Force two-norm initial, final = 0.0991033 4.6377e-06 Force max component initial, final = 0.0967159 3.45514e-06 Final line search alpha, max atom move = 1 3.45514e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 93.82 Neigh | 0.014947 | 0.014947 | 0.014947 | 0.0 | 1.21 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.04 Other | | 0.04556 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1271609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271609 -9.2615517 -9.2615517 11.334212 -2.0527531 1.3496701 34.70572 -9.2615517 0 1271700 -9.2621249 -9.2621249 -1.1701182 -1.1424616 -1.6947367 -0.67315616 -9.2621249 0 1271800 -9.2621292 -9.2621292 -0.13452981 -0.082363735 -0.2079583 -0.1132674 -9.2621292 0 1271900 -9.2621292 -9.2621292 -0.0024874269 -0.0038152791 -0.0027701107 -0.00087689073 -9.2621292 0 1272000 -9.2621293 -9.2621293 0.0016538528 0.00078451126 0.0018429374 0.0023341098 -9.2621293 0 1272100 -9.2621293 -9.2621293 1.1423642e-06 -0.00010841642 0.00016794685 -5.610334e-05 -9.2621293 0 1272200 -9.2621293 -9.2621293 3.8964805e-06 5.436659e-06 4.4056983e-06 1.8470841e-06 -9.2621293 0 1272298 -9.2621293 -9.2621293 4.7040805e-07 -1.2115454e-06 1.2932848e-06 1.3294847e-06 -9.2621293 0 Loop time of 1.73074 on 1 procs for 689 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26155171696 -9.26212925198 -9.26212925198 Force two-norm initial, final = 0.0943897 6.14899e-09 Force max component initial, final = 0.0920156 3.52478e-09 Final line search alpha, max atom move = 1 3.52478e-09 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6432 | 1.6432 | 1.6432 | 0.0 | 94.94 Neigh | 0.0095668 | 0.0095668 | 0.0095668 | 0.0 | 0.55 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 1.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.04 Other | | 0.05819 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272298 -9.2568908 -9.2568908 9.427597 -3.1023155 0.48313917 30.901967 -9.2568908 0 1272300 -9.2569179 -9.2569179 0.037252528 1.9783814 1.8440669 -3.7106907 -9.2569179 0 1272400 -9.257359 -9.257359 0.014430714 0.014860096 -0.013982761 0.042414807 -9.257359 0 1272500 -9.2573604 -9.2573604 0.013539155 0.015524317 0.054360464 -0.029267315 -9.2573604 0 1272600 -9.2573604 -9.2573604 -0.0043685509 -0.0047350387 -0.0073341645 -0.0010364495 -9.2573604 0 1272700 -9.2573604 -9.2573604 0.00060436998 -0.00028182799 0.0029786023 -0.00088366436 -9.2573604 0 1272800 -9.2573604 -9.2573604 -0.00049390782 3.0179185e-05 -0.0017377963 0.00022589363 -9.2573604 0 1272900 -9.2573604 -9.2573604 2.4268251e-05 6.0493489e-06 9.8516652e-05 -3.1761247e-05 -9.2573604 0 1273000 -9.2573604 -9.2573604 2.1761941e-05 1.8890761e-05 2.5538189e-05 2.0856874e-05 -9.2573604 0 1273004 -9.2573604 -9.2573604 -1.5281957e-08 -1.6421905e-06 2.4357229e-07 1.3527723e-06 -9.2573604 0 Loop time of 1.99607 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25689077156 -9.25736044924 -9.25736044924 Force two-norm initial, final = 0.084257 7.88284e-08 Force max component initial, final = 0.0819699 1.79022e-08 Final line search alpha, max atom move = 0.5 8.95109e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8901 | 1.8901 | 1.8901 | 0.0 | 94.69 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 1.15 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 0.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.03 Other | | 0.06245 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1273004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273004 -9.2529925 -9.2529925 8.1714308 -2.4111857 0.45848887 26.466989 -9.2529925 0 1273100 -9.2533312 -9.2533312 0.32179323 0.76545959 0.2326611 -0.032740989 -9.2533312 0 1273200 -9.2533331 -9.2533331 -0.029607708 0.06088409 -0.070182251 -0.079524962 -9.2533331 0 1273300 -9.2533335 -9.2533335 -0.066819314 -0.21663991 0.0065544031 0.009627569 -9.2533335 0 1273400 -9.2533337 -9.2533337 -0.041480583 -0.07520304 0.00036393052 -0.049602639 -9.2533337 0 1273500 -9.2533337 -9.2533337 0.003238018 0.010974295 -0.00586403 0.0046037894 -9.2533337 0 1273600 -9.2533337 -9.2533337 -0.00014541093 -0.0013823204 0.0022153076 -0.0012692201 -9.2533337 0 1273700 -9.2533337 -9.2533337 0.0012485156 -0.0029649884 0.0020979205 0.0046126147 -9.2533337 0 1273800 -9.2533337 -9.2533337 -0.00033526047 0.00013071549 -0.00061362039 -0.00052287651 -9.2533337 0 1273900 -9.2533337 -9.2533337 -3.7593181e-05 3.6271396e-05 -9.2066234e-05 -5.6984706e-05 -9.2533337 0 1273915 -9.2533337 -9.2533337 2.5037844e-05 -1.5695595e-05 7.9314466e-05 1.1494662e-05 -9.2533337 0 Loop time of 2.96492 on 1 procs for 911 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 = -9.25299251823 -9.25333372326 -9.25333372326 Force two-norm initial, final = 0.0721162 2.17844e-07 Force max component initial, final = 0.0702369 2.10553e-07 Final line search alpha, max atom move = 1 2.10553e-07 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8412 | 2.8412 | 2.8412 | 0.0 | 95.83 Neigh | 0.0065351 | 0.0065351 | 0.0065351 | 0.0 | 0.22 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 0.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.03 Other | | 0.09167 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1273915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273915 -9.2497983 -9.2497983 6.571509 -2.1428486 0.22132341 21.636052 -9.2497983 0 1274000 -9.2500269 -9.2500269 -0.15892104 -0.30366688 -0.030627271 -0.14246896 -9.2500269 0 1274100 -9.250028 -9.250028 -0.054709964 -0.20563004 -0.021036384 0.06253653 -9.250028 0 1274200 -9.2500286 -9.2500286 -0.050883442 -0.018974732 -0.020300853 -0.11337474 -9.2500286 0 1274300 -9.2500289 -9.2500289 0.012307779 0.025750353 0.014265081 -0.0030920976 -9.2500289 0 1274400 -9.2500289 -9.2500289 -0.00064093587 0.00078556063 -0.00075426632 -0.0019541019 -9.2500289 0 1274428 -9.2500289 -9.2500289 0.00026608164 0.00048501656 0.00027211748 4.1110877e-05 -9.2500289 0 Loop time of 1.08437 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 = -9.24979834854 -9.25002892124 -9.25002892124 Force two-norm initial, final = 0.0590011 1.51701e-06 Force max component initial, final = 0.0574386 1.28807e-06 Final line search alpha, max atom move = 1 1.28807e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 94.34 Neigh | 0.0057693 | 0.0057693 | 0.0057693 | 0.0 | 0.53 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 1.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.04 Other | | 0.04161 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1274428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274428 -9.2473197 -9.2473197 4.3350442 -2.2658535 -0.47585832 15.746844 -9.2473197 0 1274500 -9.2474493 -9.2474493 0.35213255 1.2956328 -0.9091194 0.66988426 -9.2474493 0 1274600 -9.2474513 -9.2474513 0.033201718 0.024260176 0.065583664 0.0097613152 -9.2474513 0 1274700 -9.2474513 -9.2474513 -0.01872148 0.011266298 -0.022843432 -0.044587305 -9.2474513 0 1274800 -9.2474514 -9.2474514 0.0033380171 0.0077849452 -0.00085272873 0.0030818349 -9.2474514 0 1274900 -9.2474514 -9.2474514 0.00019407645 0.00045167929 -8.4010465e-05 0.00021456054 -9.2474514 0 1275000 -9.2474514 -9.2474514 4.5184288e-06 7.5207287e-06 1.7617277e-06 4.2728302e-06 -9.2474514 0 1275100 -9.2474514 -9.2474514 9.3649089e-07 5.02472e-07 1.35644e-06 9.5056062e-07 -9.2474514 0 1275122 -9.2474514 -9.2474514 6.5978552e-07 1.4062049e-06 -4.8528781e-08 6.2168048e-07 -9.2474514 0 Loop time of 1.39617 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 = -9.24731968568 -9.24745135222 -9.24745135222 Force two-norm initial, final = 0.0432788 4.20317e-09 Force max component initial, final = 0.0418176 3.73522e-09 Final line search alpha, max atom move = 1 3.73522e-09 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 94.32 Neigh | 0.0070736 | 0.0070736 | 0.0070736 | 0.0 | 0.51 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 1.26 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.05392 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 1275122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275122 -9.2455265 -9.2455265 4.021717 -1.2845386 0.59210325 12.757586 -9.2455265 0 1275200 -9.245603 -9.245603 -0.20867327 -0.13179071 -0.20271352 -0.2915156 -9.245603 0 1275300 -9.245605 -9.245605 -0.013303893 -0.027760055 -0.075805557 0.063653933 -9.245605 0 1275400 -9.245605 -9.245605 0.030501318 0.048508149 0.00056586019 0.042429944 -9.245605 0 1275500 -9.2456051 -9.2456051 -0.0090466418 -0.0098918756 -0.013432974 -0.0038150761 -9.2456051 0 1275600 -9.2456051 -9.2456051 0.00055419297 -0.00010715205 -0.00050698869 0.0022767196 -9.2456051 0 1275700 -9.2456051 -9.2456051 1.9878388e-06 2.7358925e-06 2.1450665e-06 1.0825573e-06 -9.2456051 0 1275724 -9.2456051 -9.2456051 -1.0567715e-07 -2.4262282e-07 -7.6856288e-07 6.9415425e-07 -9.2456051 0 Loop time of 1.96918 on 1 procs for 602 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24552654816 -9.24560507099 -9.24560507099 Force two-norm initial, final = 0.034786 4.98445e-09 Force max component initial, final = 0.0338864 2.04179e-09 Final line search alpha, max atom move = 1 2.04179e-09 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8716 | 1.8716 | 1.8716 | 0.0 | 95.04 Neigh | 0.0074625 | 0.0074625 | 0.0074625 | 0.0 | 0.38 Comm | 0.032166 | 0.032166 | 0.032166 | 0.0 | 1.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.03 Other | | 0.05726 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275724 -9.244418 -9.244418 2.499433 -0.80919741 0.35742727 7.9500692 -9.244418 0 1275800 -9.2444485 -9.2444485 0.065846763 0.12643501 0.71690025 -0.64579498 -9.2444485 0 1275900 -9.2444489 -9.2444489 -0.0097556531 -0.011638042 -0.0095377253 -0.008091192 -9.2444489 0 1276000 -9.2444489 -9.2444489 -0.002955367 0.0012007861 -0.031492983 0.021426095 -9.2444489 0 1276100 -9.2444489 -9.2444489 0.00022201579 -0.00016577033 -0.0005807009 0.0014125186 -9.2444489 0 1276200 -9.2444489 -9.2444489 -9.2064108e-05 0.00036246251 -0.00012873269 -0.00050992215 -9.2444489 0 1276292 -9.2444489 -9.2444489 -0.00031279786 -0.00078721931 0.00012177744 -0.00027295171 -9.2444489 0 Loop time of 1.66025 on 1 procs for 568 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 = -9.24441796628 -9.24444894839 -9.24444894839 Force two-norm initial, final = 0.0216787 2.27425e-06 Force max component initial, final = 0.0211207 2.09165e-06 Final line search alpha, max atom move = 1 2.09165e-06 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 94.57 Neigh | 0.0041013 | 0.0041013 | 0.0041013 | 0.0 | 0.25 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 1.02 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.04 Other | | 0.06839 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276292 -9.2439643 -9.2439643 1.0275819 -0.32124237 0.13180962 3.2721785 -9.2439643 0 1276300 -9.2439679 -9.2439679 0.13127899 0.087793201 0.079715076 0.22632869 -9.2439679 0 1276400 -9.2439696 -9.2439696 0.02605391 0.022682834 0.021680929 0.033797966 -9.2439696 0 1276500 -9.2439696 -9.2439696 -0.00021369285 0.0017529501 -0.00082272913 -0.0015712996 -9.2439696 0 1276600 -9.2439696 -9.2439696 -0.0002645036 0.0001438961 -0.0010980762 0.00016066929 -9.2439696 0 1276614 -9.2439696 -9.2439696 0.00062276697 0.00063056035 0.00030789834 0.00092984222 -9.2439696 0 Loop time of 0.82505 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2439642832 -9.24396963039 -9.24396963039 Force two-norm initial, final = 0.00891852 3.86237e-06 Force max component initial, final = 0.00869415 2.47058e-06 Final line search alpha, max atom move = 1 2.47058e-06 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78189 | 0.78189 | 0.78189 | 0.0 | 94.77 Neigh | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.18 Comm | 0.0095479 | 0.0095479 | 0.0095479 | 0.0 | 1.16 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.04 Other | | 0.03171 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276614 -9.2441602 -9.2441602 -0.39894316 0.16370592 -0.085849985 -1.2746854 -9.2441602 0 1276700 -9.244161 -9.244161 -0.021044046 -0.029541081 -0.022546036 -0.011045021 -9.244161 0 1276800 -9.244161 -9.244161 0.0001109453 0.00049103835 0.00011206202 -0.00027026449 -9.244161 0 1276900 -9.244161 -9.244161 0.00017545828 -4.0647442e-06 0.00014830756 0.00038213202 -9.244161 0 1276960 -9.244161 -9.244161 -1.0218799e-05 -6.4565997e-06 -4.654865e-05 2.2348852e-05 -9.244161 0 Loop time of 0.877475 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24416019292 -9.24416101548 -9.24416101548 Force two-norm initial, final = 0.00348943 1.53327e-07 Force max component initial, final = 0.003387 1.23683e-07 Final line search alpha, max atom move = 1 1.23683e-07 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83273 | 0.83273 | 0.83273 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010176 | 0.010176 | 0.010176 | 0.0 | 1.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.04 Other | | 0.03415 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276960 -9.2450086 -9.2450086 -1.7917434 0.62567609 -0.29782574 -5.7030807 -9.2450086 0 1277000 -9.2450246 -9.2450246 -0.070983774 -0.17644053 0.032742731 -0.069253529 -9.2450246 0 1277100 -9.2450252 -9.2450252 -0.019119296 -0.070150768 0.01316783 -0.00037494821 -9.2450252 0 1277200 -9.2450253 -9.2450253 -0.0039927132 0.0548759 -0.051304104 -0.015549936 -9.2450253 0 1277300 -9.2450253 -9.2450253 -0.027788305 -0.078819928 -0.014110125 0.0095651383 -9.2450253 0 1277400 -9.2450253 -9.2450253 -0.022528851 -0.034641333 -0.036191531 0.0032463109 -9.2450253 0 1277500 -9.2450253 -9.2450253 0.0018596475 -0.00052402968 0.0035239684 0.0025790038 -9.2450253 0 1277600 -9.2450253 -9.2450253 -1.0571853e-05 -0.00010212843 9.3421987e-05 -2.3009119e-05 -9.2450253 0 1277630 -9.2450253 -9.2450253 -3.5445701e-05 -0.00016264458 0.00019041483 -0.00013410735 -9.2450253 0 Loop time of 1.66164 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24500856921 -9.24502534728 -9.24502534728 Force two-norm initial, final = 0.0155681 7.58173e-07 Force max component initial, final = 0.0151535 5.05905e-07 Final line search alpha, max atom move = 1 5.05905e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 94.89 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.04 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 1.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.06406 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277630 -9.24652 -9.24652 -3.1563991 1.0525358 -0.50439807 -10.017335 -9.24652 0 1277700 -9.2465691 -9.2465691 -0.063693691 -0.29523186 0.34377309 -0.2396223 -9.2465691 0 1277800 -9.246572 -9.246572 -0.24926656 -0.51036557 -0.078173637 -0.15926049 -9.246572 0 1277900 -9.2465727 -9.2465727 -0.12917076 -0.16851917 -0.18551336 -0.033479737 -9.2465727 0 1278000 -9.2465728 -9.2465728 -0.0054200716 -0.0031249079 -0.0003907244 -0.012744583 -9.2465728 0 1278100 -9.2465728 -9.2465728 -0.008247316 -0.01120447 -0.0012142583 -0.012323219 -9.2465728 0 1278200 -9.2465728 -9.2465728 -0.00014188219 -4.7717524e-05 -0.00035260749 -2.5321571e-05 -9.2465728 0 1278300 -9.2465728 -9.2465728 -0.0004832349 -0.00012016939 0.00087082384 -0.0022003592 -9.2465728 0 1278341 -9.2465728 -9.2465728 -2.9929066e-07 6.5211039e-05 -4.232302e-05 -2.3785891e-05 -9.2465728 0 Loop time of 1.7819 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 = -9.24651997167 -9.24657279088 -9.24657279088 Force two-norm initial, final = 0.0273301 3.02925e-07 Force max component initial, final = 0.0266144 1.73225e-07 Final line search alpha, max atom move = 0.5 8.66124e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6888 | 1.6888 | 1.6888 | 0.0 | 94.78 Neigh | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 0.14 Comm | 0.020944 | 0.020944 | 0.020944 | 0.0 | 1.18 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.04 Other | | 0.06875 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1278341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278341 -9.2487107 -9.2487107 -4.4972579 1.4289109 -0.70693582 -14.213749 -9.2487107 0 1278400 -9.2488177 -9.2488177 -0.10070717 -0.13313494 -0.11808424 -0.050902325 -9.2488177 0 1278500 -9.2488192 -9.2488192 -0.026838147 -0.067609216 -0.016101531 0.0031963068 -9.2488192 0 1278600 -9.2488193 -9.2488193 0.032585864 0.012861249 0.0073369264 0.077559415 -9.2488193 0 1278700 -9.2488193 -9.2488193 0.026869319 0.022603917 0.027976952 0.030027087 -9.2488193 0 1278800 -9.2488193 -9.2488193 -0.0011470491 -0.0012065858 -0.00093256774 -0.0013019937 -9.2488193 0 1278900 -9.2488193 -9.2488193 0.0001872195 0.0014053304 -0.0005302564 -0.00031341549 -9.2488193 0 1278987 -9.2488193 -9.2488193 -0.00038076914 -0.00025106104 -0.00042969175 -0.00046155464 -9.2488193 0 Loop time of 1.77894 on 1 procs for 646 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24871074935 -9.2488193176 -9.2488193176 Force two-norm initial, final = 0.0387611 1.80513e-06 Force max component initial, final = 0.0377576 1.22608e-06 Final line search alpha, max atom move = 1 1.22608e-06 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6902 | 1.6902 | 1.6902 | 0.0 | 95.01 Neigh | 0.0043459 | 0.0043459 | 0.0043459 | 0.0 | 0.24 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 1.16 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.06297 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278987 -9.2516036 -9.2516036 -5.1912977 2.5208175 -0.75372006 -17.340991 -9.2516036 0 1279000 -9.2517448 -9.2517448 1.7517808 3.5543662 2.6003887 -0.89941244 -9.2517448 0 1279100 -9.2517747 -9.2517747 0.32573882 -0.21709255 0.15551041 1.0387986 -9.2517747 0 1279200 -9.2517785 -9.2517785 0.13213163 -0.092036466 0.27584728 0.21258409 -9.2517785 0 1279300 -9.2517801 -9.2517801 -0.17718451 -0.0068970374 -0.31183301 -0.21282348 -9.2517801 0 1279400 -9.251782 -9.251782 -0.062011799 -0.043433822 -0.049323109 -0.093278466 -9.251782 0 1279500 -9.2517821 -9.2517821 0.012847507 0.021097063 0.0038714953 0.013573962 -9.2517821 0 1279600 -9.2517821 -9.2517821 -0.0021267042 -0.0027194991 -0.0017766926 -0.0018839209 -9.2517821 0 1279700 -9.2517821 -9.2517821 -0.00022037599 -0.00024853357 -0.00025106873 -0.00016152567 -9.2517821 0 1279754 -9.2517821 -9.2517821 0.00030691049 0.00024896725 0.00024074728 0.00043101694 -9.2517821 0 Loop time of 1.95642 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 = -9.2516036167 -9.25178205192 -9.25178205192 Force two-norm initial, final = 0.0475975 1.48616e-06 Force max component initial, final = 0.0460544 1.1447e-06 Final line search alpha, max atom move = 1 1.1447e-06 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 94.60 Neigh | 0.0061281 | 0.0061281 | 0.0061281 | 0.0 | 0.31 Comm | 0.022996 | 0.022996 | 0.022996 | 0.0 | 1.18 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.04 Other | | 0.07555 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1279754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279754 -9.2552363 -9.2552363 -6.4845648 2.7276961 -0.94507191 -21.236319 -9.2552363 0 1279800 -9.2554899 -9.2554899 0.13754239 1.5082444 -1.6146151 0.51899795 -9.2554899 0 1279900 -9.2554976 -9.2554976 0.22331369 0.33223799 0.11960908 0.21809401 -9.2554976 0 1280000 -9.2554984 -9.2554984 0.11960089 0.052361227 0.22534501 0.081096438 -9.2554984 0 1280100 -9.255499 -9.255499 0.12844013 0.093766017 0.11110695 0.18044744 -9.255499 0 1280200 -9.2554994 -9.2554994 0.0079651511 0.017092928 0.0081238966 -0.0013213712 -9.2554994 0 1280300 -9.2554994 -9.2554994 0.005798457 0.0029985686 0.013950914 0.00044588817 -9.2554994 0 1280400 -9.2554994 -9.2554994 9.8081855e-05 0.00016724961 -5.4670061e-05 0.00018166602 -9.2554994 0 1280480 -9.2554994 -9.2554994 -3.556993e-06 -4.844815e-06 -1.3275187e-06 -4.4986452e-06 -9.2554994 0 Loop time of 1.81863 on 1 procs for 726 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 = -9.25523634454 -9.25549944997 -9.25549944997 Force two-norm initial, final = 0.0581451 2.08893e-08 Force max component initial, final = 0.0563832 1.28581e-08 Final line search alpha, max atom move = 0.5 6.42905e-09 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 94.71 Neigh | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 0.20 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 1.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.04 Other | | 0.07017 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1280480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280480 -9.2595601 -9.2595601 -7.961908 2.6039367 -1.0351702 -25.45449 -9.2595601 0 1280500 -9.2598831 -9.2598831 3.7554769 -0.37748465 1.6853271 9.9585882 -9.2598831 0 1280600 -9.2599286 -9.2599286 0.13246478 0.18467607 0.11679152 0.095926745 -9.2599286 0 1280700 -9.2599295 -9.2599295 0.071669954 0.071376965 0.13496724 0.008665662 -9.2599295 0 1280800 -9.2599301 -9.2599301 0.18591429 0.090474293 0.19702709 0.27024149 -9.2599301 0 1280900 -9.2599322 -9.2599322 0.14193693 0.20516312 0.07949001 0.14115766 -9.2599322 0 1281000 -9.2599322 -9.2599322 0.00048957401 0.0048145534 0.0011889963 -0.0045348277 -9.2599322 0 1281100 -9.2599322 -9.2599322 9.7226987e-05 2.3588436e-05 0.00022749312 4.0599401e-05 -9.2599322 0 1281148 -9.2599322 -9.2599322 0.0002854651 0.0012619328 -0.00024081729 -0.00016472023 -9.2599322 0 Loop time of 1.81816 on 1 procs for 668 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25956009489 -9.25993222785 -9.25993222785 Force two-norm initial, final = 0.0693984 3.48402e-06 Force max component initial, final = 0.0675601 3.34778e-06 Final line search alpha, max atom move = 1 3.34778e-06 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7174 | 1.7174 | 1.7174 | 0.0 | 94.46 Neigh | 0.013089 | 0.013089 | 0.013089 | 0.0 | 0.72 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 1.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.06591 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1281148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281148 -9.264566 -9.264566 -9.9279983 0.99404974 -1.4056397 -29.372405 -9.264566 0 1281200 -9.2650244 -9.2650244 -1.2357097 -0.036936614 -1.2159016 -2.454291 -9.2650244 0 1281300 -9.2650506 -9.2650506 0.45052962 -0.19050721 0.41495284 1.1271432 -9.2650506 0 1281400 -9.2650572 -9.2650572 0.041589128 0.087676668 -0.05843723 0.095527945 -9.2650572 0 1281500 -9.2650575 -9.2650575 -0.0051225259 -0.0087557305 0.00041301556 -0.0070248627 -9.2650575 0 1281600 -9.2650576 -9.2650576 -0.023183207 -0.033270645 -0.017758095 -0.018520881 -9.2650576 0 1281700 -9.2650576 -9.2650576 -0.0066945819 -0.013545281 0.0070750504 -0.013613515 -9.2650576 0 1281728 -9.2650576 -9.2650576 -0.00069517104 -0.00048434911 -0.00067974465 -0.00092141937 -9.2650576 0 Loop time of 1.4811 on 1 procs for 580 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26456601151 -9.26505759679 -9.26505759679 Force two-norm initial, final = 0.0796785 3.98739e-06 Force max component initial, final = 0.0779278 2.44466e-06 Final line search alpha, max atom move = 1 2.44466e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 94.22 Neigh | 0.011609 | 0.011609 | 0.011609 | 0.0 | 0.78 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 1.20 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.05556 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 26 Dangerous builds = 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 : 1281728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281728 -9.2701707 -9.2701707 -10.706769 0.53509283 -1.9398636 -30.715536 -9.2701707 0 1281800 -9.2707248 -9.2707248 -0.14101724 -0.051032878 -0.16986315 -0.20215568 -9.2707248 0 1281900 -9.2707303 -9.2707303 -0.07308603 -0.15877886 0.038016364 -0.098495592 -9.2707303 0 1282000 -9.2707315 -9.2707315 -0.12255034 -0.0078740865 -0.20545566 -0.15432129 -9.2707315 0 1282100 -9.270733 -9.270733 0.040264179 0.05165817 -0.031839446 0.10097381 -9.270733 0 1282200 -9.2707336 -9.2707336 0.013418463 0.0058941192 0.061612217 -0.027250948 -9.2707336 0 1282300 -9.2707336 -9.2707336 -0.00070721717 -0.010232762 0.0016494524 0.0064616581 -9.2707336 0 1282400 -9.2707336 -9.2707336 -0.0050753266 0.0031771993 -0.0091611543 -0.0092420248 -9.2707336 0 1282500 -9.2707336 -9.2707336 -0.00015850552 -0.00018521454 -0.0005189705 0.00022866849 -9.2707336 0 1282600 -9.2707336 -9.2707336 8.1629648e-06 1.5913275e-05 1.1049106e-06 7.4707085e-06 -9.2707336 0 1282622 -9.2707336 -9.2707336 -4.2642544e-06 -7.0667632e-06 -2.2868287e-06 -3.4391713e-06 -9.2707336 0 Loop time of 2.32962 on 1 procs for 894 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27017065569 -9.27073364781 -9.27073364781 Force two-norm initial, final = 0.0834361 2.7698e-08 Force max component initial, final = 0.0814524 1.87289e-08 Final line search alpha, max atom move = 1 1.87289e-08 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1885 | 2.1885 | 2.1885 | 0.0 | 93.94 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 0.70 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 1.19 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.09612 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1282622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282622 -9.2760393 -9.2760393 -9.6755402 2.0955455 -1.2755325 -29.846634 -9.2760393 0 1282700 -9.2765722 -9.2765722 0.30538002 0.0014755695 0.54649074 0.36817375 -9.2765722 0 1282800 -9.276592 -9.276592 -0.040335512 -0.21636738 0.19161623 -0.096255384 -9.276592 0 1282900 -9.2765951 -9.2765951 0.37898744 0.60586945 0.094699879 0.43639298 -9.2765951 0 1283000 -9.2765958 -9.2765958 0.12032744 0.13421328 0.12777982 0.098989228 -9.2765958 0 1283100 -9.2765959 -9.2765959 0.0068692261 -0.018003356 0.0026634287 0.035947606 -9.2765959 0 1283200 -9.2765959 -9.2765959 -0.004922112 -0.0055148585 0.0055720148 -0.014823492 -9.2765959 0 1283300 -9.2765959 -9.2765959 0.0071782275 0.00067594786 0.0059953755 0.014863359 -9.2765959 0 1283400 -9.2765959 -9.2765959 6.9655478e-05 -2.1529524e-05 0.00012337906 0.0001071169 -9.2765959 0 1283500 -9.2765959 -9.2765959 -5.7386914e-05 -9.3656935e-05 -1.9159856e-05 -5.9343951e-05 -9.2765959 0 1283600 -9.2765959 -9.2765959 2.4141105e-05 1.410122e-05 2.6861365e-05 3.1460729e-05 -9.2765959 0 1283646 -9.2765959 -9.2765959 -2.6163499e-06 6.3014891e-06 -5.0015691e-06 -9.1489697e-06 -9.2765959 0 Loop time of 2.56959 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27603929219 -9.27659587888 -9.27659587888 Force two-norm initial, final = 0.0812565 4.29943e-08 Force max component initial, final = 0.0791087 2.42509e-08 Final line search alpha, max atom move = 1 2.42509e-08 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4314 | 2.4314 | 2.4314 | 0.0 | 94.62 Neigh | 0.0077109 | 0.0077109 | 0.0077109 | 0.0 | 0.30 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 1.18 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.04 Other | | 0.09876 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1283646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283646 -9.2816624 -9.2816624 -9.6557797 0.49183252 -1.0494558 -28.409716 -9.2816624 0 1283700 -9.2821406 -9.2821406 -3.585152 -3.8983986 -0.89511673 -5.9619406 -9.2821406 0 1283800 -9.2821545 -9.2821545 0.1097142 0.19538868 -0.16221292 0.29596684 -9.2821545 0 1283900 -9.2821547 -9.2821547 0.0070708527 0.012568048 0.0076012265 0.0010432839 -9.2821547 0 1284000 -9.2821547 -9.2821547 -0.00089769431 -0.00080853591 -0.0007788445 -0.0011057025 -9.2821547 0 1284100 -9.2821547 -9.2821547 0.00063269711 -8.8275381e-05 0.0022538644 -0.00026749772 -9.2821547 0 1284200 -9.2821547 -9.2821547 -6.1586027e-05 8.3410499e-06 0.00013582662 -0.00032892575 -9.2821547 0 1284300 -9.2821547 -9.2821547 -4.841605e-05 -3.7468477e-05 -3.960718e-05 -6.8172493e-05 -9.2821547 0 1284400 -9.2821547 -9.2821547 6.3969145e-05 2.9402994e-05 0.00012888023 3.3624217e-05 -9.2821547 0 1284500 -9.2821547 -9.2821547 5.8169256e-07 8.0689715e-07 -3.5980051e-07 1.297981e-06 -9.2821547 0 1284501 -9.2821547 -9.2821547 2.2294051e-06 2.6821261e-06 4.4398662e-06 -4.3377702e-07 -9.2821547 0 Loop time of 2.30029 on 1 procs for 855 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28166244603 -9.28215465989 -9.28215465989 Force two-norm initial, final = 0.0770851 1.38317e-08 Force max component initial, final = 0.0752647 1.1758e-08 Final line search alpha, max atom move = 1 1.1758e-08 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1584 | 2.1584 | 2.1584 | 0.0 | 93.83 Neigh | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.68 Comm | 0.026342 | 0.026342 | 0.026342 | 0.0 | 1.15 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.09877 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 37 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284501 -9.2862652 -9.2862652 -8.050303 -1.3529509 -0.2716615 -22.526297 -9.2862652 0 1284600 -9.2865694 -9.2865694 -0.097791757 0.033867097 -0.12285961 -0.20438276 -9.2865694 0 1284700 -9.2865715 -9.2865715 -0.022152405 -0.065242215 0.26146384 -0.26267884 -9.2865715 0 1284800 -9.286572 -9.286572 -0.064077552 -0.052586703 -0.10823073 -0.031415222 -9.286572 0 1284900 -9.2865724 -9.2865724 -0.010666184 -0.00770884 -0.0040648343 -0.020224877 -9.2865724 0 1285000 -9.2865724 -9.2865724 -0.0069756714 -0.0072422663 -0.0074465602 -0.0062381876 -9.2865724 0 1285100 -9.2865724 -9.2865724 -0.00044553304 -0.00054891819 -0.00069311042 -9.4570526e-05 -9.2865724 0 1285138 -9.2865724 -9.2865724 0.00010032411 9.487977e-05 7.3695184e-05 0.00013239738 -9.2865724 0 Loop time of 1.7016 on 1 procs for 637 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28626520407 -9.28657239432 -9.28657239432 Force two-norm initial, final = 0.0611916 4.92933e-07 Force max component initial, final = 0.0596527 3.50627e-07 Final line search alpha, max atom move = 1 3.50627e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 93.31 Neigh | 0.01411 | 0.01411 | 0.01411 | 0.0 | 0.83 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 1.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.04 Other | | 0.07967 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 28 Dangerous builds = 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 : 1285138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285138 -9.2889023 -9.2889023 -4.3716709 -1.6274873 0.91677027 -12.404296 -9.2889023 0 1285200 -9.2889913 -9.2889913 0.034024656 -0.078766662 -0.047926602 0.22876723 -9.2889913 0 1285300 -9.2889929 -9.2889929 -0.0514225 -0.0050587711 -0.06579906 -0.083409669 -9.2889929 0 1285400 -9.288993 -9.288993 0.0063698066 0.021039775 0.017628237 -0.019558592 -9.288993 0 1285500 -9.288993 -9.288993 -0.00256993 0.016113291 -0.017049216 -0.0067738655 -9.288993 0 1285600 -9.288993 -9.288993 -8.8826422e-05 -0.00027270418 -8.8877218e-05 9.5102133e-05 -9.288993 0 1285659 -9.288993 -9.288993 4.2650132e-06 7.78346e-05 -4.5176419e-05 -1.9863142e-05 -9.288993 0 Loop time of 1.47412 on 1 procs for 521 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28890232147 -9.28899299124 -9.28899299124 Force two-norm initial, final = 0.0340005 2.45811e-07 Force max component initial, final = 0.0328373 2.06008e-07 Final line search alpha, max atom move = 1 2.06008e-07 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 94.42 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.25 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 1.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.04 Other | | 0.06259 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1285659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285659 -9.2889754 -9.2889754 0.023950064 -1.9114088 1.5240278 0.45923122 -9.2889754 0 1285700 -9.2889757 -9.2889757 0.0033314611 -0.026490534 0.048989257 -0.01250434 -9.2889757 0 1285800 -9.2889757 -9.2889757 2.654183e-05 0.00013746033 0.00025090364 -0.00030873849 -9.2889757 0 1285843 -9.2889757 -9.2889757 -0.00026248166 -0.00055676732 -2.2481449e-05 -0.00020819622 -9.2889757 0 Loop time of 0.469716 on 1 procs for 184 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 = -9.2889753996 -9.288975748 -9.288975748 Force two-norm initial, final = 0.00658986 1.65914e-06 Force max component initial, final = 0.00505912 1.47373e-06 Final line search alpha, max atom move = 1 1.47373e-06 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44581 | 0.44581 | 0.44581 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053959 | 0.0053959 | 0.0053959 | 0.0 | 1.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Other | | 0.01827 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285843 -9.2865765 -9.2865765 4.4444353 -3.3543701 3.4275743 13.260102 -9.2865765 0 1285900 -9.2866705 -9.2866705 -0.24566802 -0.38324886 -0.18782672 -0.16592847 -9.2866705 0 1286000 -9.2866718 -9.2866718 -0.12493522 -0.075570336 -0.17347857 -0.12575677 -9.2866718 0 1286100 -9.2866722 -9.2866722 -0.091861332 -0.036640021 -0.094350105 -0.14459387 -9.2866722 0 1286200 -9.2866724 -9.2866724 0.0086826727 0.034273864 0.0051774842 -0.01340333 -9.2866724 0 1286300 -9.2866725 -9.2866725 0.050942131 0.050501327 0.042217715 0.06010735 -9.2866725 0 1286400 -9.2866725 -9.2866725 0.0028064937 0.0047085808 -9.4082991e-05 0.0038049833 -9.2866725 0 1286500 -9.2866725 -9.2866725 0.0025042947 0.012949678 -0.0047918615 -0.00064493258 -9.2866725 0 1286600 -9.2866725 -9.2866725 0.002187139 0.0031670398 -0.00029945687 0.0036938341 -9.2866725 0 1286682 -9.2866725 -9.2866725 9.9406361e-06 4.3222992e-05 -1.5444539e-05 2.0434556e-06 -9.2866725 0 Loop time of 2.20957 on 1 procs for 839 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 = -9.28657645705 -9.28667253577 -9.28667253577 Force two-norm initial, final = 0.0381438 1.27439e-07 Force max component initial, final = 0.0350969 1.14437e-07 Final line search alpha, max atom move = 1 1.14437e-07 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0967 | 2.0967 | 2.0967 | 0.0 | 94.89 Neigh | 0.0046325 | 0.0046325 | 0.0046325 | 0.0 | 0.21 Comm | 0.025073 | 0.025073 | 0.025073 | 0.0 | 1.13 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.04 Other | | 0.0822 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1286682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286682 -9.2825014 -9.2825014 7.7670165 -3.7929539 4.1780609 22.915942 -9.2825014 0 1286700 -9.2827368 -9.2827368 -1.9167427 -0.02644264 -2.376529 -3.3472565 -9.2827368 0 1286800 -9.2827727 -9.2827727 0.0090066875 0.028391813 0.0028299569 -0.0042017075 -9.2827727 0 1286900 -9.2827728 -9.2827728 -0.0062492526 -0.0092918001 -0.0023748926 -0.0070810651 -9.2827728 0 1287000 -9.2827728 -9.2827728 0.00067766763 -6.4726011e-05 0.0016411298 0.00045659909 -9.2827728 0 1287100 -9.2827728 -9.2827728 -1.0021653e-05 3.4477776e-06 -2.0676293e-05 -1.2836444e-05 -9.2827728 0 1287200 -9.2827728 -9.2827728 -1.0447391e-05 -1.8098153e-05 -1.4194904e-05 9.5088357e-07 -9.2827728 0 1287294 -9.2827728 -9.2827728 6.0354088e-08 6.9577193e-08 7.2836716e-08 3.8648356e-08 -9.2827728 0 Loop time of 1.48803 on 1 procs for 612 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28250139066 -9.28277284223 -9.28277284223 Force two-norm initial, final = 0.0639237 3.58144e-10 Force max component initial, final = 0.0606639 1.92853e-10 Final line search alpha, max atom move = 1 1.92853e-10 Iterations, force evaluations = 612 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 94.89 Neigh | 0.0038705 | 0.0038705 | 0.0038705 | 0.0 | 0.26 Comm | 0.01713 | 0.01713 | 0.01713 | 0.0 | 1.15 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.05435 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1287294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287294 -9.277713 -9.277713 9.8190336 -3.1364569 4.394967 28.198591 -9.277713 0 1287300 -9.2779772 -9.2779772 -5.7928559 -10.953485 -5.1190084 -1.3060742 -9.2779772 0 1287400 -9.2781071 -9.2781071 0.18004378 0.010294748 -0.24584581 0.77568238 -9.2781071 0 1287500 -9.2781082 -9.2781082 0.031583453 0.098665209 -0.0074087462 0.0034938974 -9.2781082 0 1287600 -9.2781086 -9.2781086 0.055010032 0.12616984 0.12498573 -0.086125475 -9.2781086 0 1287700 -9.2781087 -9.2781087 -0.001433798 -0.0045241796 -0.000868296 0.0010910816 -9.2781087 0 1287800 -9.2781087 -9.2781087 -0.0030298483 0.00089615545 0.0020851316 -0.012070832 -9.2781087 0 1287900 -9.2781087 -9.2781087 0.00045535868 0.0030809192 0.0014111862 -0.0031260293 -9.2781087 0 1287961 -9.2781087 -9.2781087 -0.00032497028 -0.0003676676 -0.00031557267 -0.00029167057 -9.2781087 0 Loop time of 1.99539 on 1 procs for 667 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 = -9.2777129998 -9.27810874383 -9.27810874383 Force two-norm initial, final = 0.0777947 1.68632e-06 Force max component initial, final = 0.0746696 9.74066e-07 Final line search alpha, max atom move = 1 9.74066e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 93.07 Neigh | 0.0077615 | 0.0077615 | 0.0077615 | 0.0 | 0.39 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 1.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.09522 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1287961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287961 -9.2814117 -9.2814117 -6.0238033 -1.2757926 1.3308197 -18.126437 -9.2814117 0 1288000 -9.2815931 -9.2815931 -0.18012323 -0.29632288 -0.88780026 0.64375343 -9.2815931 0 1288100 -9.2816028 -9.2816028 0.0015271292 0.1737897 0.15967984 -0.32888815 -9.2816028 0 1288200 -9.2816029 -9.2816029 0.03925241 -0.00069398506 0.031232832 0.087218383 -9.2816029 0 1288300 -9.2816029 -9.2816029 0.00021115092 0.0069038595 -0.0052946519 -0.00097575489 -9.2816029 0 1288322 -9.2816029 -9.2816029 7.0719769e-06 -8.6631057e-05 -7.5674598e-05 0.00018352159 -9.2816029 0 Loop time of 0.764444 on 1 procs for 361 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28141168132 -9.28160290065 -9.28160290065 Force two-norm initial, final = 0.0493878 8.96088e-07 Force max component initial, final = 0.0480162 4.86165e-07 Final line search alpha, max atom move = 1 4.86165e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71471 | 0.71471 | 0.71471 | 0.0 | 93.49 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 1.32 Comm | 0.0099258 | 0.0099258 | 0.0099258 | 0.0 | 1.30 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.04 Other | | 0.02927 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1288322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288322 -9.2766653 -9.2766653 9.3308223 -4.382107 4.8956117 27.478962 -9.2766653 0 1288400 -9.2770314 -9.2770314 -0.4682314 0.51989396 -0.77491034 -1.1496778 -9.2770314 0 1288500 -9.2770398 -9.2770398 0.00048503957 -0.028440374 0.043514642 -0.013619149 -9.2770398 0 1288600 -9.2770399 -9.2770399 -0.044439687 0.011023307 -0.094531318 -0.04981105 -9.2770399 0 1288700 -9.27704 -9.27704 -0.0002354996 -0.0098979673 -0.0012079372 0.010399406 -9.27704 0 1288800 -9.27704 -9.27704 -0.0039534228 -0.0080352254 -0.0090945696 0.0052695265 -9.27704 0 1288900 -9.27704 -9.27704 -0.0027712729 -0.0038608563 -0.0038483854 -0.0006045771 -9.27704 0 1289000 -9.27704 -9.27704 -0.00054946794 -0.00047452094 -0.00071482196 -0.00045906093 -9.27704 0 1289027 -9.27704 -9.27704 3.5393106e-06 2.9202462e-05 -5.6558125e-05 3.7973595e-05 -9.27704 0 Loop time of 1.53127 on 1 procs for 705 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27666526426 -9.27704001039 -9.27704001039 Force two-norm initial, final = 0.0765195 2.44493e-07 Force max component initial, final = 0.0727719 1.49822e-07 Final line search alpha, max atom move = 0.5 7.49112e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 94.71 Neigh | 0.0048497 | 0.0048497 | 0.0048497 | 0.0 | 0.32 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.19 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.05712 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1289027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289027 -9.2723147 -9.2723147 9.0121278 -3.9588802 4.3742398 26.621024 -9.2723147 0 1289100 -9.2726562 -9.2726562 -0.050867864 -0.41962191 0.14685401 0.12016431 -9.2726562 0 1289200 -9.2726615 -9.2726615 -0.022637538 0.022418615 0.046717055 -0.13704828 -9.2726615 0 1289300 -9.2726616 -9.2726616 0.0010946317 0.016153756 -0.016272871 0.0034030103 -9.2726616 0 1289400 -9.2726617 -9.2726617 0.022656578 0.0033234144 0.05091457 0.01373175 -9.2726617 0 1289500 -9.2726617 -9.2726617 -0.00011302892 4.0502653e-05 1.7204969e-05 -0.00039679437 -9.2726617 0 1289600 -9.2726617 -9.2726617 -1.4720777e-05 -1.0144808e-05 -1.1727064e-05 -2.229046e-05 -9.2726617 0 1289700 -9.2726617 -9.2726617 -2.089146e-06 -1.5308364e-06 -2.7500113e-06 -1.9865904e-06 -9.2726617 0 1289733 -9.2726617 -9.2726617 9.1074568e-10 -1.0993014e-08 1.831536e-08 -4.5901092e-09 -9.2726617 0 Loop time of 1.53152 on 1 procs for 706 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27231469253 -9.27266166826 -9.27266166826 Force two-norm initial, final = 0.0738507 5.67513e-10 Force max component initial, final = 0.0705246 1.07224e-10 Final line search alpha, max atom move = 0.5 5.36118e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 94.59 Neigh | 0.0068352 | 0.0068352 | 0.0068352 | 0.0 | 0.45 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 1.20 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.05687 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1289733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289733 -9.2684984 -9.2684984 7.7015219 -3.9691853 3.4310676 23.642684 -9.2684984 0 1289800 -9.268767 -9.268767 0.22132022 0.26334988 0.17438825 0.22622254 -9.268767 0 1289900 -9.2687708 -9.2687708 -0.077534306 -0.15446572 -0.1198903 0.041753099 -9.2687708 0 1290000 -9.268771 -9.268771 -0.02264658 -0.035433108 -0.0002450772 -0.032261553 -9.268771 0 1290100 -9.2687711 -9.2687711 0.040076493 0.014554748 0.12792444 -0.022249708 -9.2687711 0 1290200 -9.2687711 -9.2687711 -0.001796844 -0.0021282389 -0.00046180312 -0.0028004898 -9.2687711 0 1290300 -9.2687711 -9.2687711 -0.00016440018 -0.0001841201 -0.00046633177 0.00015725133 -9.2687711 0 1290400 -9.2687711 -9.2687711 5.6521903e-05 7.9326719e-05 2.9845617e-05 6.0393373e-05 -9.2687711 0 1290449 -9.2687711 -9.2687711 -2.0269557e-08 -2.7794729e-08 8.2179762e-08 -1.1519371e-07 -9.2687711 0 Loop time of 1.51459 on 1 procs for 716 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2684984427 -9.26877112108 -9.26877112108 Force two-norm initial, final = 0.0655855 1.34118e-08 Force max component initial, final = 0.0626562 2.5801e-09 Final line search alpha, max atom move = 0.5 1.29005e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4335 | 1.4335 | 1.4335 | 0.0 | 94.65 Neigh | 0.00629 | 0.00629 | 0.00629 | 0.0 | 0.42 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 1.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.05573 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290449 -9.2653581 -9.2653581 6.9545937 -2.42975 3.3781649 19.915366 -9.2653581 0 1290500 -9.265546 -9.265546 -0.092367604 -0.42210046 -0.41510812 0.56010577 -9.265546 0 1290600 -9.2655512 -9.2655512 -0.057097723 0.065857182 -0.079855445 -0.15729491 -9.2655512 0 1290700 -9.2655515 -9.2655515 0.13521939 -0.024054849 0.31609093 0.11362208 -9.2655515 0 1290800 -9.2655518 -9.2655518 -0.028657151 -0.041319565 -0.014141677 -0.03051021 -9.2655518 0 1290900 -9.265552 -9.265552 0.041344388 0.096990946 0.051422412 -0.024380193 -9.265552 0 1291000 -9.2655521 -9.2655521 0.0019846203 0.0027223731 0.0028521782 0.00037930955 -9.2655521 0 1291100 -9.2655521 -9.2655521 0.0011574653 0.001038706 0.0012043725 0.0012293175 -9.2655521 0 1291122 -9.2655521 -9.2655521 -4.919189e-05 0.00086346304 8.2538051e-05 -0.0010935768 -9.2655521 0 Loop time of 1.42958 on 1 procs for 673 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26535811632 -9.26555205523 -9.26555205523 Force two-norm initial, final = 0.0550996 4.0148e-06 Force max component initial, final = 0.0527946 2.89899e-06 Final line search alpha, max atom move = 1 2.89899e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3521 | 1.3521 | 1.3521 | 0.0 | 94.58 Neigh | 0.0064363 | 0.0064363 | 0.0064363 | 0.0 | 0.45 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 1.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.05294 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1291122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291122 -9.2629502 -9.2629502 6.0392674 -1.5101885 3.3497026 16.278288 -9.2629502 0 1291200 -9.2630704 -9.2630704 -0.2720514 -0.28616604 -0.40946482 -0.12052334 -9.2630704 0 1291300 -9.2630718 -9.2630718 -0.073641066 0.010809528 -0.075444399 -0.15628833 -9.2630718 0 1291400 -9.2630725 -9.2630725 -0.24849389 -0.25847068 -0.27089029 -0.2161207 -9.2630725 0 1291500 -9.2630742 -9.2630742 -0.075364177 -0.36212312 -0.11522015 0.25125073 -9.2630742 0 1291600 -9.2630744 -9.2630744 0.014303242 0.02527343 0.022451631 -0.0048153331 -9.2630744 0 1291671 -9.2630744 -9.2630744 -0.0010812422 -0.001326001 -0.0011552238 -0.00076250191 -9.2630744 0 Loop time of 1.18799 on 1 procs for 549 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 = -9.2629502131 -9.26307435183 -9.26307435183 Force two-norm initial, final = 0.0451112 5.9072e-06 Force max component initial, final = 0.0431651 3.51712e-06 Final line search alpha, max atom move = 1 3.51712e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 94.92 Neigh | 0.0039814 | 0.0039814 | 0.0039814 | 0.0 | 0.34 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 1.16 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.04193 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1291671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291671 -9.2613227 -9.2613227 3.4805236 -1.465863 1.4553633 10.45207 -9.2613227 0 1291700 -9.2613727 -9.2613727 0.073160573 -0.10498082 -0.033251822 0.35771436 -9.2613727 0 1291800 -9.2613761 -9.2613761 0.16124164 -0.046565762 -0.043222978 0.57351367 -9.2613761 0 1291900 -9.2613769 -9.2613769 0.035640927 -0.017053885 0.060700598 0.063276067 -9.2613769 0 1292000 -9.2613773 -9.2613773 0.012891807 -0.047962258 0.1404713 -0.053833618 -9.2613773 0 1292100 -9.2613775 -9.2613775 -0.070871122 -0.04241408 -0.067108631 -0.10309065 -9.2613775 0 1292200 -9.2613775 -9.2613775 0.0053846668 0.0097518059 0.0059906796 0.00041151486 -9.2613775 0 1292300 -9.2613775 -9.2613775 -0.0014166972 -0.0080416619 -0.0070386784 0.010830249 -9.2613775 0 1292400 -9.2613775 -9.2613775 -0.00087322164 -0.00046208291 -0.0012690729 -0.00088850908 -9.2613775 0 1292441 -9.2613775 -9.2613775 -0.00047278704 -0.00071752595 -0.00020041232 -0.00050042287 -9.2613775 0 Loop time of 1.59156 on 1 procs for 770 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 = -9.261322718 -9.26137746245 -9.26137746245 Force two-norm initial, final = 0.0288561 2.48986e-06 Force max component initial, final = 0.0277226 1.90346e-06 Final line search alpha, max atom move = 1 1.90346e-06 Iterations, force evaluations = 770 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 94.65 Neigh | 0.0033383 | 0.0033383 | 0.0033383 | 0.0 | 0.21 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 1.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.04 Other | | 0.0614 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1292441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292441 -9.2604301 -9.2604301 1.2689318 -1.2281626 0.25222996 4.7827279 -9.2604301 0 1292500 -9.2604437 -9.2604437 -0.034628661 -0.058513778 -0.036415302 -0.0089569026 -9.2604437 0 1292600 -9.2604439 -9.2604439 -0.00092883943 -0.0021792456 -0.00022895038 -0.00037832236 -9.2604439 0 1292700 -9.2604439 -9.2604439 -5.2930025e-05 -0.00092642736 0.0013270621 -0.00055942484 -9.2604439 0 1292755 -9.2604439 -9.2604439 -5.5151254e-06 -1.3891375e-05 -1.8679587e-06 -7.8604288e-07 -9.2604439 0 Loop time of 0.653643 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26043006541 -9.26044391137 -9.26044391137 Force two-norm initial, final = 0.0134633 5.45998e-08 Force max component initial, final = 0.0126874 3.68532e-08 Final line search alpha, max atom move = 1 3.68532e-08 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61616 | 0.61616 | 0.61616 | 0.0 | 94.27 Neigh | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 0.47 Comm | 0.008177 | 0.008177 | 0.008177 | 0.0 | 1.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.05 Other | | 0.02589 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292755 -9.2602703 -9.2602703 0.96069743 -0.017448147 1.0011171 1.8984234 -9.2602703 0 1292800 -9.2602714 -9.2602714 0.046745166 -0.1075245 0.23226705 0.015492948 -9.2602714 0 1292900 -9.2602715 -9.2602715 0.0058001797 0.010949093 -0.00029811182 0.0067495578 -9.2602715 0 1293000 -9.2602715 -9.2602715 0.0019592519 0.0017994849 0.0015669687 0.0025113022 -9.2602715 0 1293072 -9.2602715 -9.2602715 0.00017157297 -0.00034539807 8.8864067e-06 0.00085123057 -9.2602715 0 Loop time of 0.682016 on 1 procs for 317 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 = -9.26027030278 -9.26027149842 -9.26027149842 Force two-norm initial, final = 0.00573635 2.8239e-06 Force max component initial, final = 0.00503636 2.25827e-06 Final line search alpha, max atom move = 1 2.25827e-06 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64636 | 0.64636 | 0.64636 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082605 | 0.0082605 | 0.0082605 | 0.0 | 1.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.04 Other | | 0.02702 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293072 -9.2608512 -9.2608512 -1.1835834 0.53296183 -0.49241222 -3.5912997 -9.2608512 0 1293100 -9.2608575 -9.2608575 0.48091044 0.52539403 0.46557304 0.45176424 -9.2608575 0 1293200 -9.260858 -9.260858 -0.00024933232 -0.0035066232 0.0014550132 0.0013036131 -9.260858 0 1293300 -9.260858 -9.260858 -0.0013879651 -0.0023194069 0.00029578843 -0.0021402769 -9.260858 0 1293400 -9.260858 -9.260858 0.00054647656 8.0795639e-05 0.00086623036 0.00069240367 -9.260858 0 1293431 -9.260858 -9.260858 1.0697276e-06 1.9970756e-06 4.7958359e-07 7.3252353e-07 -9.260858 0 Loop time of 0.723521 on 1 procs for 359 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 = -9.26085124178 -9.26085803739 -9.26085803739 Force two-norm initial, final = 0.00992344 7.06604e-08 Force max component initial, final = 0.00952777 1.57294e-08 Final line search alpha, max atom move = 0.5 7.86469e-09 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68512 | 0.68512 | 0.68512 | 0.0 | 94.69 Neigh | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.16 Comm | 0.0088861 | 0.0088861 | 0.0088861 | 0.0 | 1.23 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.02792 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293431 -9.2621547 -9.2621547 -2.645524 1.1531691 -1.0892174 -8.0005236 -9.2621547 0 1293500 -9.2621874 -9.2621874 -0.50353284 -0.27605463 -0.77460403 -0.45993988 -9.2621874 0 1293600 -9.262189 -9.262189 -0.0087735977 0.043564697 -0.02395294 -0.04593255 -9.262189 0 1293700 -9.2621891 -9.2621891 -0.0067619873 0.0037150686 0.0028566643 -0.026857695 -9.2621891 0 1293800 -9.2621891 -9.2621891 -0.0040580494 -0.0034368357 -0.00039449702 -0.0083428155 -9.2621891 0 1293900 -9.2621891 -9.2621891 0.0033471002 0.0069571324 0.002320904 0.00076326423 -9.2621891 0 1294000 -9.2621891 -9.2621891 -0.00039590572 -0.0071281347 0.001880458 0.0040599595 -9.2621891 0 1294100 -9.2621891 -9.2621891 -0.00078819935 -0.0013946118 0.00061803565 -0.001588022 -9.2621891 0 1294200 -9.2621891 -9.2621891 0.0012321052 -0.00027832274 0.00092630567 0.0030483327 -9.2621891 0 1294300 -9.2621891 -9.2621891 0.00027688303 -0.00023960424 0.000240065 0.00083018834 -9.2621891 0 Loop time of 1.84022 on 1 procs for 869 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26215468637 -9.2621891399 -9.2621891399 Force two-norm initial, final = 0.0220928 2.46941e-06 Force max component initial, final = 0.0212244 2.2024e-06 Final line search alpha, max atom move = 1 2.2024e-06 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7438 | 1.7438 | 1.7438 | 0.0 | 94.76 Neigh | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.13 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 1.22 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.07069 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294300 -9.2641792 -9.2641792 -4.3570536 1.6569185 -2.4054066 -12.322673 -9.2641792 0 1294400 -9.2642623 -9.2642623 -0.0071535494 0.3141539 -0.13544552 -0.20016903 -9.2642623 0 1294500 -9.2642627 -9.2642627 -0.058855724 -0.0403384 -0.045877587 -0.090351184 -9.2642627 0 1294600 -9.2642627 -9.2642627 0.015593296 0.017999382 0.0078322128 0.020948292 -9.2642627 0 1294700 -9.2642627 -9.2642627 -3.6760526e-05 -5.4628356e-05 6.7026878e-05 -0.0001226801 -9.2642627 0 1294774 -9.2642627 -9.2642627 0.0003381673 0.00030620106 0.0003645324 0.00034376845 -9.2642627 0 Loop time of 0.977655 on 1 procs for 474 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26417920653 -9.26426267464 -9.26426267464 Force two-norm initial, final = 0.0342931 1.55832e-06 Force max component initial, final = 0.0326865 9.66782e-07 Final line search alpha, max atom move = 1 9.66782e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92218 | 0.92218 | 0.92218 | 0.0 | 94.33 Neigh | 0.0050001 | 0.0050001 | 0.0050001 | 0.0 | 0.51 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 1.25 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.03774 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1294774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294774 -9.2669285 -9.2669285 -5.0561314 2.6926543 -2.5213444 -15.339704 -9.2669285 0 1294800 -9.2670603 -9.2670603 0.44236195 1.2533362 0.12212609 -0.048376407 -9.2670603 0 1294900 -9.2670712 -9.2670712 0.23442299 0.14491885 0.26809703 0.2902531 -9.2670712 0 1295000 -9.2670722 -9.2670722 0.045719945 -0.062775546 0.0042647694 0.19567061 -9.2670722 0 1295100 -9.2670729 -9.2670729 0.0395147 -0.0040924191 0.0026907504 0.11994577 -9.2670729 0 1295200 -9.2670738 -9.2670738 -0.0038359345 -0.0073240594 -0.0016781202 -0.0025056239 -9.2670738 0 1295300 -9.2670738 -9.2670738 -0.0027643998 0.0016890138 0.00022760242 -0.010209815 -9.2670738 0 1295348 -9.2670738 -9.2670738 -5.9093157e-05 -0.00013992654 -5.9332849e-05 2.1979922e-05 -9.2670738 0 Loop time of 1.28565 on 1 procs for 574 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26692846956 -9.26707377129 -9.26707377129 Force two-norm initial, final = 0.0427989 4.54007e-07 Force max component initial, final = 0.0406814 3.7098e-07 Final line search alpha, max atom move = 1 3.7098e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 94.54 Neigh | 0.0063095 | 0.0063095 | 0.0063095 | 0.0 | 0.49 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 1.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.04 Other | | 0.04809 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295348 -9.2704113 -9.2704113 -5.6498812 4.1049976 -2.4539936 -18.600647 -9.2704113 0 1295400 -9.2706042 -9.2706042 0.65811626 0.24956231 1.4555959 0.26919053 -9.2706042 0 1295500 -9.2706182 -9.2706182 0.046774833 0.04518989 0.092008536 0.0031260721 -9.2706182 0 1295600 -9.2706184 -9.2706184 0.02851513 0.05126091 -0.01618005 0.050464528 -9.2706184 0 1295700 -9.2706184 -9.2706184 0.033012998 0.075710158 0.06422076 -0.040891925 -9.2706184 0 1295800 -9.2706185 -9.2706185 0.019553538 0.026235838 0.035192734 -0.0027679585 -9.2706185 0 1295900 -9.2706185 -9.2706185 3.5480722e-05 0.00021363237 0.00012325452 -0.00023044472 -9.2706185 0 1295910 -9.2706185 -9.2706185 -7.9812915e-05 -8.2430526e-05 -8.0065505e-05 -7.6942714e-05 -9.2706185 0 Loop time of 1.44144 on 1 procs for 562 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27041131858 -9.27061854346 -9.27061854346 Force two-norm initial, final = 0.0520721 4.31528e-07 Force max component initial, final = 0.0493168 2.18475e-07 Final line search alpha, max atom move = 1 2.18475e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 94.22 Neigh | 0.019146 | 0.019146 | 0.019146 | 0.0 | 1.33 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 1.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.04816 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1295910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295910 -9.2744501 -9.2744501 -7.487246 3.2051439 -3.468393 -22.198489 -9.2744501 0 1296000 -9.2747409 -9.2747409 -0.27159903 -1.0998077 0.62021232 -0.33520172 -9.2747409 0 1296100 -9.2747431 -9.2747431 0.13723122 0.043817188 0.2344515 0.13342498 -9.2747431 0 1296200 -9.2747432 -9.2747432 -0.02712349 -0.0063478734 -0.052867599 -0.022154998 -9.2747432 0 1296300 -9.2747433 -9.2747433 0.042170484 0.057857779 0.049965478 0.018688194 -9.2747433 0 1296400 -9.2747433 -9.2747433 0.0036995523 -0.00036028689 -0.0046644739 0.016123418 -9.2747433 0 1296500 -9.2747433 -9.2747433 -0.020559558 -0.023121079 -0.025754203 -0.012803393 -9.2747433 0 1296600 -9.2747433 -9.2747433 -0.0014274758 0.0013313058 0.00019804451 -0.0058117778 -9.2747433 0 1296619 -9.2747433 -9.2747433 1.7570577e-06 6.0443198e-05 5.3346455e-05 -0.00010851848 -9.2747433 0 Loop time of 1.41955 on 1 procs for 709 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27445005708 -9.27474328647 -9.27474328647 Force two-norm initial, final = 0.0614736 7.05197e-07 Force max component initial, final = 0.0588403 2.87652e-07 Final line search alpha, max atom move = 0.5 1.43826e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 94.18 Neigh | 0.0091577 | 0.0091577 | 0.0091577 | 0.0 | 0.65 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 1.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.04 Other | | 0.05477 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1296619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296619 -9.2789217 -9.2789217 -8.0321637 3.5649809 -3.9540937 -23.707378 -9.2789217 0 1296700 -9.279256 -9.279256 1.2452963 0.093437205 2.9351365 0.70731527 -9.279256 0 1296800 -9.2792593 -9.2792593 0.049969277 0.043676475 0.064726831 0.041504525 -9.2792593 0 1296900 -9.2792593 -9.2792593 -0.041259196 -0.082497968 -0.069640647 0.028361025 -9.2792593 0 1297000 -9.2792593 -9.2792593 2.7310849e-05 7.0076954e-05 -0.00037041052 0.00038226611 -9.2792593 0 1297024 -9.2792593 -9.2792593 5.7676972e-08 -1.4666279e-05 6.4180498e-06 8.4212601e-06 -9.2792593 0 Loop time of 0.864931 on 1 procs for 405 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 = -9.27892165303 -9.27925932092 -9.27925932092 Force two-norm initial, final = 0.0658066 2.80331e-07 Force max component initial, final = 0.0628173 4.72638e-08 Final line search alpha, max atom move = 0.5 2.36319e-08 Iterations, force evaluations = 405 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80833 | 0.80833 | 0.80833 | 0.0 | 93.46 Neigh | 0.010903 | 0.010903 | 0.010903 | 0.0 | 1.26 Comm | 0.011228 | 0.011228 | 0.011228 | 0.0 | 1.30 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.04 Other | | 0.03402 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1297024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297024 -9.2833945 -9.2833945 -8.1712587 3.0404718 -4.3007517 -23.253496 -9.2833945 0 1297100 -9.2837032 -9.2837032 -0.080738067 -1.2621501 0.1227362 0.89719971 -9.2837032 0 1297200 -9.2837159 -9.2837159 0.15854636 -0.087013668 0.51034346 0.052309281 -9.2837159 0 1297300 -9.2837185 -9.2837185 -0.075183394 0.10236685 -0.082944453 -0.24497258 -9.2837185 0 1297400 -9.2837197 -9.2837197 -0.12470902 -0.12505483 -0.12574473 -0.12332751 -9.2837197 0 1297500 -9.2837198 -9.2837198 -0.01744185 -0.031373595 -0.031586346 0.010634391 -9.2837198 0 1297600 -9.2837198 -9.2837198 0.021386364 0.01984214 0.020941114 0.023375838 -9.2837198 0 1297700 -9.2837198 -9.2837198 -0.00025559671 0.00028663645 0.00039776203 -0.0014511886 -9.2837198 0 1297770 -9.2837198 -9.2837198 6.8798712e-05 1.8040746e-05 0.00022379039 -3.5435005e-05 -9.2837198 0 Loop time of 1.55605 on 1 procs for 746 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28339446805 -9.28371980863 -9.28371980863 Force two-norm initial, final = 0.0645794 7.13712e-07 Force max component initial, final = 0.0615915 5.92597e-07 Final line search alpha, max atom move = 1 5.92597e-07 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 94.22 Neigh | 0.0085726 | 0.0085726 | 0.0085726 | 0.0 | 0.55 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 1.27 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.06077 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1297770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297770 -9.2872562 -9.2872562 -6.6267678 3.9849164 -4.3579774 -19.507242 -9.2872562 0 1297800 -9.2874687 -9.2874687 -0.84886703 -1.3636352 -0.73174714 -0.45121875 -9.2874687 0 1297900 -9.2874869 -9.2874869 -0.058836384 -0.056500299 -0.15495531 0.034946461 -9.2874869 0 1298000 -9.2874869 -9.2874869 -0.032322909 -0.020752851 -0.050498971 -0.025716904 -9.2874869 0 1298100 -9.287487 -9.287487 -0.0090394587 -0.0079368461 -0.0076513913 -0.011530139 -9.287487 0 1298200 -9.287487 -9.287487 0.015616614 0.016262845 0.015193312 0.015393687 -9.287487 0 1298300 -9.287487 -9.287487 -0.0058248327 -0.0097915461 -0.0004982223 -0.0071847297 -9.287487 0 1298400 -9.287487 -9.287487 0.00117469 0.0016599353 0.00055606742 0.0013080672 -9.287487 0 1298476 -9.287487 -9.287487 -2.5605574e-06 -2.3301567e-06 -3.4735049e-06 -1.8780105e-06 -9.287487 0 Loop time of 1.46208 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 = -9.28725620891 -9.28748697766 -9.28748697766 Force two-norm initial, final = 0.0551672 2.474e-07 Force max component initial, final = 0.0516509 5.12979e-08 Final line search alpha, max atom move = 0.5 2.5649e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 94.16 Neigh | 0.0094516 | 0.0094516 | 0.0094516 | 0.0 | 0.65 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 1.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.04 Other | | 0.05631 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 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 : 1298476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298476 -9.289639 -9.289639 -3.9851117 3.9544285 -4.003884 -11.90588 -9.289639 0 1298500 -9.2897162 -9.2897162 0.35209555 0.63529545 2.1723209 -1.7513297 -9.2897162 0 1298600 -9.2897249 -9.2897249 -0.026159231 -0.04436347 0.036692202 -0.070806425 -9.2897249 0 1298700 -9.289725 -9.289725 -0.0051256101 0.015092957 -0.015066112 -0.015403676 -9.289725 0 1298800 -9.289725 -9.289725 -0.0092399389 -0.043212649 -0.0068304186 0.022323251 -9.289725 0 1298900 -9.289725 -9.289725 0.00099275799 0.00065181562 0.0014321049 0.00089435349 -9.289725 0 1299000 -9.289725 -9.289725 1.9522e-06 2.2401314e-06 1.4073425e-06 2.2091261e-06 -9.289725 0 1299007 -9.289725 -9.289725 -2.3490112e-05 -6.7663767e-06 -3.8036067e-05 -2.566789e-05 -9.289725 0 Loop time of 1.13483 on 1 procs for 531 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 = -9.28963899612 -9.28972498493 -9.28972498493 Force two-norm initial, final = 0.0355667 1.23391e-07 Force max component initial, final = 0.0315155 1.00679e-07 Final line search alpha, max atom move = 1 1.00679e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 94.53 Neigh | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 0.36 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 1.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.04 Other | | 0.04364 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299007 -9.2897636 -9.2897636 0.017228184 3.7830858 -3.35675 -0.37465128 -9.2897636 0 1299100 -9.2897646 -9.2897646 0.0044155858 0.0064746087 0.0076113404 -0.00083919161 -9.2897646 0 1299181 -9.2897646 -9.2897646 -7.5044791e-05 6.1629218e-06 6.1010073e-05 -0.00029230737 -9.2897646 0 Loop time of 0.349294 on 1 procs for 174 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 = -9.28976362603 -9.2897646208 -9.2897646208 Force two-norm initial, final = 0.0134241 9.82373e-07 Force max component initial, final = 0.0100125 7.73639e-07 Final line search alpha, max atom move = 1 7.73639e-07 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33153 | 0.33153 | 0.33153 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042484 | 0.0042484 | 0.0042484 | 0.0 | 1.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Other | | 0.01335 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299181 -9.2872904 -9.2872904 3.8069118 1.9213939 -2.9184391 12.417781 -9.2872904 0 1299200 -9.287369 -9.287369 -1.5962106 1.3849265 -1.5417351 -4.6318231 -9.287369 0 1299300 -9.2873801 -9.2873801 -0.003737041 0.0046215334 0.034406012 -0.050238669 -9.2873801 0 1299400 -9.2873803 -9.2873803 0.0080994009 0.00030606586 0.0083171654 0.015674972 -9.2873803 0 1299500 -9.2873803 -9.2873803 0.0013427566 0.0026992416 0.00062023345 0.00070879468 -9.2873803 0 1299589 -9.2873803 -9.2873803 0.00011276298 0.00013547637 0.00029771757 -9.4904995e-05 -9.2873803 0 Loop time of 1.22352 on 1 procs for 408 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 = -9.28729037097 -9.28738028376 -9.28738028376 Force two-norm initial, final = 0.0350199 1.33901e-06 Force max component initial, final = 0.0328654 7.88108e-07 Final line search alpha, max atom move = 1 7.88108e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 92.86 Neigh | 0.0038614 | 0.0038614 | 0.0038614 | 0.0 | 0.32 Comm | 0.010529 | 0.010529 | 0.010529 | 0.0 | 0.86 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.03 Other | | 0.07254 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1299589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299589 -9.2825893 -9.2825893 9.0692131 1.7174427 -0.66581157 26.156008 -9.2825893 0 1299600 -9.2828713 -9.2828713 0.41958626 -3.3208852 3.0520521 1.527592 -9.2828713 0 1299700 -9.2829397 -9.2829397 -0.15329581 -0.079699987 -0.19248222 -0.18770523 -9.2829397 0 1299800 -9.28294 -9.28294 0.010955441 0.0090928014 0.025450653 -0.0016771317 -9.28294 0 1299900 -9.28294 -9.28294 0.0046720618 0.010320784 0.0023516997 0.0013437016 -9.28294 0 1300000 -9.28294 -9.28294 -0.00062821747 -0.0010717693 -0.00091747866 0.00010459557 -9.28294 0 1300100 -9.28294 -9.28294 1.2895022e-06 -5.7629937e-06 2.6974035e-05 -1.7342535e-05 -9.28294 0 1300200 -9.28294 -9.28294 5.1841464e-06 3.7533865e-05 8.3560443e-06 -3.033747e-05 -9.28294 0 1300272 -9.28294 -9.28294 -9.8086664e-08 8.976518e-06 -3.7017217e-06 -5.5690562e-06 -9.28294 0 Loop time of 1.68317 on 1 procs for 683 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28258926251 -9.28293997513 -9.28293997513 Force two-norm initial, final = 0.0711176 2.97263e-08 Force max component initial, final = 0.0692353 2.37705e-08 Final line search alpha, max atom move = 1 2.37705e-08 Iterations, force evaluations = 683 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5762 | 1.5762 | 1.5762 | 0.0 | 93.65 Neigh | 0.0055177 | 0.0055177 | 0.0055177 | 0.0 | 0.33 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 1.62 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.07334 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1300272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300272 -9.276656 -9.276656 12.855843 1.2152377 1.4511004 35.901191 -9.276656 0 1300300 -9.2772187 -9.2772187 -0.93763406 -1.5969624 -2.4900123 1.2740725 -9.2772187 0 1300400 -9.2772704 -9.2772704 -0.091986927 -0.066281021 0.048413539 -0.2580933 -9.2772704 0 1300500 -9.2772709 -9.2772709 -0.025526528 -0.032119673 -0.089347301 0.044887391 -9.2772709 0 1300600 -9.2772711 -9.2772711 0.090676442 0.14334527 0.060852923 0.067831131 -9.2772711 0 1300700 -9.2772712 -9.2772712 -0.0034294661 -0.0016267649 -0.0021167701 -0.0065448632 -9.2772712 0 1300800 -9.2772712 -9.2772712 -0.0026858666 -0.0020188358 -0.0015707573 -0.0044680067 -9.2772712 0 1300900 -9.2772712 -9.2772712 -0.00025183025 -0.0001802187 -0.00017699841 -0.00039827364 -9.2772712 0 1301000 -9.2772712 -9.2772712 -2.0753398e-08 -6.6453823e-07 -8.635299e-08 6.8863103e-07 -9.2772712 0 1301035 -9.2772712 -9.2772712 4.5698295e-08 2.9985657e-07 -5.2197965e-08 -1.1056371e-07 -9.2772712 0 Loop time of 2.11611 on 1 procs for 763 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27665603948 -9.27727123401 -9.27727123401 Force two-norm initial, final = 0.0974145 1.8878e-09 Force max component initial, final = 0.0950619 7.94443e-10 Final line search alpha, max atom move = 1 7.94443e-10 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9983 | 1.9983 | 1.9983 | 0.0 | 94.43 Neigh | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 0.38 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 0.94 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.03 Other | | 0.0889 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1301035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301035 -9.2704563 -9.2704563 13.039073 -0.70264337 1.0125574 38.807304 -9.2704563 0 1301100 -9.2711523 -9.2711523 -0.010379243 -1.4355197 1.8846555 -0.48027357 -9.2711523 0 1301200 -9.2711673 -9.2711673 0.18783131 0.11646438 0.19491415 0.25211539 -9.2711673 0 1301300 -9.271168 -9.271168 -0.14805256 -0.12201023 -0.059501737 -0.26264571 -9.271168 0 1301400 -9.2711683 -9.2711683 -0.037602171 -0.051532806 -0.009330665 -0.051943041 -9.2711683 0 1301500 -9.2711684 -9.2711684 -0.00050751447 -0.00072508572 -0.0007531867 -4.4270999e-05 -9.2711684 0 1301600 -9.2711684 -9.2711684 9.7261057e-05 5.3929675e-05 0.00012144975 0.00011640375 -9.2711684 0 1301683 -9.2711684 -9.2711684 7.8725891e-07 5.7647055e-07 8.1802723e-07 9.6727894e-07 -9.2711684 0 Loop time of 1.37666 on 1 procs for 648 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27045631924 -9.27116838322 -9.27116838322 Force two-norm initial, final = 0.10528 4.80646e-09 Force max component initial, final = 0.102805 2.56226e-09 Final line search alpha, max atom move = 1 2.56226e-09 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 94.09 Neigh | 0.011171 | 0.011171 | 0.011171 | 0.0 | 0.81 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 1.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.05219 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1301683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301683 -9.2645101 -9.2645101 13.505429 -0.43117869 1.8252959 39.12217 -9.2645101 0 1301700 -9.2651179 -9.2651179 -3.0035896 -1.8819875 -5.488144 -1.6406373 -9.2651179 0 1301800 -9.2652054 -9.2652054 -0.28247637 -0.88999459 0.65428765 -0.61172216 -9.2652054 0 1301900 -9.2652187 -9.2652187 0.059234539 0.105041 -0.20460765 0.27727026 -9.2652187 0 1302000 -9.2652192 -9.2652192 -0.15146394 -0.050793169 -0.29097348 -0.11262516 -9.2652192 0 1302100 -9.2652194 -9.2652194 0.043666815 0.050754867 0.0070408962 0.073204682 -9.2652194 0 1302200 -9.2652194 -9.2652194 0.010754037 0.025359778 -0.0067284084 0.01363074 -9.2652194 0 1302300 -9.2652194 -9.2652194 0.018666421 0.031404114 0.0035200985 0.02107505 -9.2652194 0 1302400 -9.2652194 -9.2652194 -0.0011515134 -0.0023233033 -0.0012611269 0.00012989008 -9.2652194 0 1302500 -9.2652194 -9.2652194 0.0014346531 0.002423672 -0.00061689517 0.0024971823 -9.2652194 0 1302600 -9.2652194 -9.2652194 -0.00020935969 -0.00019056657 -0.0002012844 -0.00023622809 -9.2652194 0 1302700 -9.2652194 -9.2652194 4.0748117e-05 -4.9304075e-06 7.6133883e-05 5.1040877e-05 -9.2652194 0 1302745 -9.2652194 -9.2652194 -5.2750643e-08 -6.8219916e-05 5.2578506e-05 1.5483158e-05 -9.2652194 0 Loop time of 2.46946 on 1 procs for 1062 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26451009286 -9.26521941065 -9.26521941065 Force two-norm initial, final = 0.106182 2.51169e-07 Force max component initial, final = 0.10369 1.80922e-07 Final line search alpha, max atom move = 0.5 9.04609e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3058 | 2.3058 | 2.3058 | 0.0 | 93.37 Neigh | 0.016211 | 0.016211 | 0.016211 | 0.0 | 0.66 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 1.15 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.118 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 36 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 : 1302745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302745 -9.2591784 -9.2591784 11.862723 -2.0644044 1.3363186 36.316255 -9.2591784 0 1302800 -9.2597539 -9.2597539 -0.78701576 -0.2751936 -0.76370576 -1.3221479 -9.2597539 0 1302900 -9.2597677 -9.2597677 -1.7581895 -0.691113 -1.978727 -2.6047285 -9.2597677 0 1303000 -9.2597764 -9.2597764 0.26910342 0.55171671 0.016104959 0.23948859 -9.2597764 0 1303100 -9.2597818 -9.2597818 -0.14835536 -0.13075172 -0.14568736 -0.16862699 -9.2597818 0 1303200 -9.2597851 -9.2597851 0.12364704 0.13577278 0.12228694 0.1128814 -9.2597851 0 1303300 -9.2597851 -9.2597851 0.00082456843 0.0014678445 0.0018671094 -0.00086124868 -9.2597851 0 1303400 -9.2597851 -9.2597851 2.3584149e-06 5.0761915e-05 4.9409774e-05 -9.3096445e-05 -9.2597851 0 1303429 -9.2597851 -9.2597851 -5.9886883e-05 -6.9163455e-05 -4.6901803e-05 -6.3595391e-05 -9.2597851 0 Loop time of 1.63969 on 1 procs for 684 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 = -9.25917838424 -9.25978508257 -9.25978508257 Force two-norm initial, final = 0.0986641 3.08895e-07 Force max component initial, final = 0.0963034 1.83512e-07 Final line search alpha, max atom move = 1 1.83512e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 94.38 Neigh | 0.0067909 | 0.0067909 | 0.0067909 | 0.0 | 0.41 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 1.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.06701 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1303429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303429 -9.2545685 -9.2545685 10.731653 -2.4238519 1.5357433 33.083067 -9.2545685 0 1303500 -9.2550518 -9.2550518 0.023792834 0.063995603 0.049814287 -0.042431388 -9.2550518 0 1303600 -9.2550596 -9.2550596 -0.041797568 -0.033681742 0.0078222083 -0.099533169 -9.2550596 0 1303700 -9.2550597 -9.2550597 0.019034271 0.061442192 0.027285554 -0.031624934 -9.2550597 0 1303800 -9.2550598 -9.2550598 0.055171313 0.078451341 -0.075712577 0.16277517 -9.2550598 0 1303900 -9.2550598 -9.2550598 0.00026172221 -0.0010882003 -0.00035495458 0.0022283215 -9.2550598 0 1304000 -9.2550598 -9.2550598 -0.00078291454 -0.0014526864 -0.0011590935 0.00026303623 -9.2550598 0 1304014 -9.2550598 -9.2550598 -0.00095403394 -0.0013039122 -0.00027599821 -0.0012821914 -9.2550598 0 Loop time of 1.24742 on 1 procs for 585 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 = -9.25456847576 -9.25505983332 -9.25505983332 Force two-norm initial, final = 0.0899266 4.91849e-06 Force max component initial, final = 0.0877718 3.46119e-06 Final line search alpha, max atom move = 1 3.46119e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 92.12 Neigh | 0.0060539 | 0.0060539 | 0.0060539 | 0.0 | 0.49 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 2.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.04 Other | | 0.0611 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 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 : 1304014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304014 -9.2507154 -9.2507154 8.7978867 -2.2045296 1.0571865 27.541003 -9.2507154 0 1304100 -9.2510579 -9.2510579 -0.34325239 -0.35418657 0.21492266 -0.89049328 -9.2510579 0 1304200 -9.2510612 -9.2510612 0.033401694 -0.14973927 0.038039329 0.21190503 -9.2510612 0 1304300 -9.2510627 -9.2510627 -0.15986967 -0.24527236 0.16424097 -0.39857763 -9.2510627 0 1304400 -9.251067 -9.251067 -0.54346955 -0.33303121 -0.67037772 -0.62699972 -9.251067 0 1304500 -9.2510673 -9.2510673 0.040399898 0.029430497 0.060656629 0.031112567 -9.2510673 0 1304600 -9.2510673 -9.2510673 -0.0020334083 -0.0076824171 -0.00023175459 0.0018139468 -9.2510673 0 1304700 -9.2510673 -9.2510673 0.0043043172 0.007597887 -0.0015494632 0.006864528 -9.2510673 0 1304800 -9.2510673 -9.2510673 -0.00014225035 -0.00010170588 -0.00020238585 -0.00012265931 -9.2510673 0 1304900 -9.2510673 -9.2510673 -1.4274254e-05 7.2198829e-05 -3.8784677e-05 -7.6236915e-05 -9.2510673 0 1305000 -9.2510673 -9.2510673 1.6252516e-06 1.9494421e-06 1.1296323e-06 1.7966804e-06 -9.2510673 0 1305100 -9.2510673 -9.2510673 4.677725e-09 6.8402928e-08 -7.0574644e-09 -4.7312288e-08 -9.2510673 0 1305200 -9.2510673 -9.2510673 2.8380508e-08 3.1312209e-08 2.3080306e-08 3.0749008e-08 -9.2510673 0 1305242 -9.2510673 -9.2510673 4.7652029e-10 7.4931889e-10 6.0902951e-10 7.1212478e-11 -9.2510673 0 Loop time of 2.73358 on 1 procs for 1228 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25071542808 -9.25106731085 -9.25106731085 Force two-norm initial, final = 0.0749355 2.92355e-12 Force max component initial, final = 0.0731012 1.98975e-12 Final line search alpha, max atom move = 1 1.98975e-12 Iterations, force evaluations = 1228 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5701 | 2.5701 | 2.5701 | 0.0 | 94.02 Neigh | 0.003588 | 0.003588 | 0.003588 | 0.0 | 0.13 Comm | 0.031052 | 0.031052 | 0.031052 | 0.0 | 1.14 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.04 Other | | 0.1275 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1305242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305242 -9.2475686 -9.2475686 6.539251 -2.491953 0.44954186 21.660164 -9.2475686 0 1305300 -9.2477977 -9.2477977 0.70446593 0.65478034 1.1413612 0.31725631 -9.2477977 0 1305400 -9.2478046 -9.2478046 0.23500207 -0.10048288 0.33288494 0.47260413 -9.2478046 0 1305500 -9.2478057 -9.2478057 -0.060320543 0.24715151 -0.12194462 -0.30616851 -9.2478057 0 1305600 -9.2478067 -9.2478067 0.1137037 0.046821073 -0.29718791 0.59147794 -9.2478067 0 1305700 -9.2478069 -9.2478069 0.0079080429 0.015928337 0.017246152 -0.0094503605 -9.2478069 0 1305800 -9.2478069 -9.2478069 0.00061288361 0.00033149728 0.0014774062 2.9747348e-05 -9.2478069 0 1305865 -9.2478069 -9.2478069 -0.00029432622 -0.0007666781 -0.00041916502 0.00030286446 -9.2478069 0 Loop time of 1.25431 on 1 procs for 623 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24756859292 -9.24780693382 -9.24780693382 Force two-norm initial, final = 0.0591703 2.5203e-06 Force max component initial, final = 0.0575139 2.03648e-06 Final line search alpha, max atom move = 1 2.03648e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 94.54 Neigh | 0.0047953 | 0.0047953 | 0.0047953 | 0.0 | 0.38 Comm | 0.015566 | 0.015566 | 0.015566 | 0.0 | 1.24 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.04745 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305865 -9.2451466 -9.2451466 4.9047646 -2.1440206 0.23898708 16.619327 -9.2451466 0 1305900 -9.2452759 -9.2452759 0.13363387 2.2464462 -2.4237102 0.57816554 -9.2452759 0 1306000 -9.2452844 -9.2452844 -0.15322152 -0.1197479 -0.086127435 -0.25378922 -9.2452844 0 1306100 -9.2452846 -9.2452846 -0.0077463956 0.027013795 -0.041539052 -0.0087139289 -9.2452846 0 1306200 -9.2452846 -9.2452846 0.02482538 0.0053429289 0.041639307 0.027493906 -9.2452846 0 1306300 -9.2452846 -9.2452846 -0.0023575209 -0.011943194 -0.0072482627 0.012118894 -9.2452846 0 1306400 -9.2452846 -9.2452846 0.00016763586 0.0001485202 0.00014690725 0.00020748014 -9.2452846 0 1306441 -9.2452846 -9.2452846 8.0686172e-05 -0.00025761605 0.00016480115 0.00033487341 -9.2452846 0 Loop time of 1.31986 on 1 procs for 576 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24514662519 -9.24528460729 -9.24528460729 Force two-norm initial, final = 0.0454878 1.2087e-06 Force max component initial, final = 0.0441433 8.89461e-07 Final line search alpha, max atom move = 1 8.89461e-07 Iterations, force evaluations = 576 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 94.77 Neigh | 0.0065804 | 0.0065804 | 0.0065804 | 0.0 | 0.50 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 1.13 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.04 Other | | 0.0469 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1306441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306441 -9.2433962 -9.2433962 3.9684895 -1.2265229 0.46794136 12.66405 -9.2433962 0 1306500 -9.2434722 -9.2434722 0.27194241 0.07021179 0.94185466 -0.19623922 -9.2434722 0 1306600 -9.2434733 -9.2434733 0.023448948 0.043662238 0.074246433 -0.047561826 -9.2434733 0 1306700 -9.2434733 -9.2434733 -0.0051535105 -0.0050190539 -0.0085422759 -0.0018992018 -9.2434733 0 1306796 -9.2434733 -9.2434733 0.00011683761 0.00011938905 0.00011347922 0.00011764456 -9.2434733 0 Loop time of 0.884465 on 1 procs for 355 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24339621155 -9.24347331157 -9.24347331157 Force two-norm initial, final = 0.0345056 5.87719e-07 Force max component initial, final = 0.0336453 3.17253e-07 Final line search alpha, max atom move = 1 3.17253e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84289 | 0.84289 | 0.84289 | 0.0 | 95.30 Neigh | 0.0034893 | 0.0034893 | 0.0034893 | 0.0 | 0.39 Comm | 0.0091772 | 0.0091772 | 0.0091772 | 0.0 | 1.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.04 Other | | 0.02853 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1306796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306796 -9.2423125 -9.2423125 2.4581499 -0.77173914 0.28029062 7.8658981 -9.2423125 0 1306800 -9.2423167 -9.2423167 -3.4460443 -6.1684423 -6.6072119 2.4375214 -9.2423167 0 1306900 -9.2423426 -9.2423426 0.11216609 0.1054704 0.039929426 0.19109844 -9.2423426 0 1307000 -9.2423427 -9.2423427 0.018657815 0.049246043 0.01408252 -0.007355118 -9.2423427 0 1307100 -9.2423427 -9.2423427 -0.0032101171 0.0027186799 0.0039267452 -0.016275776 -9.2423427 0 1307200 -9.2423427 -9.2423427 -0.0032090106 -0.0099752548 0.0088087421 -0.0084605193 -9.2423427 0 1307300 -9.2423427 -9.2423427 -0.0007370039 -0.00036772737 -0.0010553155 -0.00078796886 -9.2423427 0 1307388 -9.2423427 -9.2423427 -2.8175126e-06 9.1657815e-07 -1.570192e-05 6.3328039e-06 -9.2423427 0 Loop time of 2.12355 on 1 procs for 592 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24231245817 -9.24234268788 -9.24234268788 Force two-norm initial, final = 0.0214341 4.85883e-08 Force max component initial, final = 0.0209017 4.17286e-08 Final line search alpha, max atom move = 1 4.17286e-08 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0283 | 2.0283 | 2.0283 | 0.0 | 95.52 Neigh | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.10 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 0.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.03 Other | | 0.07678 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1307388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307388 -9.241873 -9.241873 1.0015066 -0.30251638 0.098934941 3.2081013 -9.241873 0 1307400 -9.241877 -9.241877 -0.049430101 -0.07294754 0.030482214 -0.10582498 -9.241877 0 1307500 -9.2418781 -9.2418781 0.0003703915 3.4643655e-05 0.0030933468 -0.002016816 -9.2418781 0 1307600 -9.2418781 -9.2418781 -0.00084522716 0.00039716191 -0.0020615931 -0.00087125027 -9.2418781 0 1307700 -9.2418781 -9.2418781 -1.4679226e-06 -1.4112127e-06 -7.1646764e-07 -2.2760874e-06 -9.2418781 0 1307729 -9.2418781 -9.2418781 -1.4330403e-07 -1.134242e-06 5.9360012e-07 1.1072974e-07 -9.2418781 0 Loop time of 0.936253 on 1 procs for 341 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24187295039 -9.2418780704 -9.2418780704 Force two-norm initial, final = 0.0087379 5.77763e-09 Force max component initial, final = 0.00852577 3.01449e-09 Final line search alpha, max atom move = 1 3.01449e-09 Iterations, force evaluations = 341 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87406 | 0.87406 | 0.87406 | 0.0 | 93.36 Neigh | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.16 Comm | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 0.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.03 Other | | 0.05171 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307729 -9.2420721 -9.2420721 -0.41015071 0.16244261 -0.076293599 -1.3166011 -9.2420721 0 1307800 -9.242073 -9.242073 5.7599607e-05 0.0032114199 -0.0043684517 0.0013298306 -9.242073 0 1307900 -9.242073 -9.242073 -0.00035408578 -0.00017446216 -0.0025198323 0.0016320371 -9.242073 0 1308000 -9.242073 -9.242073 5.4636086e-05 2.4769844e-06 0.00019653035 -3.5099074e-05 -9.242073 0 1308080 -9.242073 -9.242073 -2.507798e-07 -2.6564967e-07 -3.1681216e-07 -1.6987758e-07 -9.242073 0 Loop time of 1.55775 on 1 procs for 351 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24207208539 -9.24207295759 -9.24207295759 Force two-norm initial, final = 0.00360017 1.5244e-09 Force max component initial, final = 0.00349914 8.41979e-10 Final line search alpha, max atom move = 1 8.41979e-10 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091197 | 0.0091197 | 0.0091197 | 0.0 | 0.59 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.016068 | 0.016068 | 0.016068 | 0.0 | 1.03 Other | | 0.05034 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308080 -9.242913 -9.242913 -1.7874449 0.60659641 -0.24652608 -5.7224051 -9.242913 0 1308100 -9.2429278 -9.2429278 1.708929 2.9230525 1.5412497 0.66248476 -9.2429278 0 1308200 -9.2429296 -9.2429296 -0.070900537 -0.080434653 -0.081844354 -0.050422603 -9.2429296 0 1308300 -9.2429297 -9.2429297 -0.029173037 -0.045175456 0.0058991151 -0.048242771 -9.2429297 0 1308400 -9.2429297 -9.2429297 -0.055629552 -0.051291651 -0.027105524 -0.088491479 -9.2429297 0 1308500 -9.2429299 -9.2429299 -0.074941182 -0.062004038 -0.057636166 -0.10518334 -9.2429299 0 1308600 -9.2429299 -9.2429299 0.02123848 0.017545888 0.016966418 0.029203134 -9.2429299 0 1308700 -9.2429299 -9.2429299 -0.012434592 -0.010215031 -0.010390467 -0.016698278 -9.2429299 0 1308800 -9.2429299 -9.2429299 0.00049725849 -0.00019495377 0.0011539201 0.00053280913 -9.2429299 0 1308900 -9.2429299 -9.2429299 3.9642366e-05 -5.5730297e-05 0.00015835121 1.6306188e-05 -9.2429299 0 1309000 -9.2429299 -9.2429299 1.0159408e-05 1.7899093e-05 -2.3569385e-05 3.6148515e-05 -9.2429299 0 1309023 -9.2429299 -9.2429299 -1.4941797e-06 -1.7285519e-06 1.4652355e-07 -2.9005108e-06 -9.2429299 0 Loop time of 3.87596 on 1 procs for 943 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24291302319 -9.24292987191 -9.24292987191 Force two-norm initial, final = 0.0156088 1.26773e-08 Force max component initial, final = 0.0152082 7.70854e-09 Final line search alpha, max atom move = 1 7.70854e-09 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6716 | 3.6716 | 3.6716 | 0.0 | 94.73 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Comm | 0.045489 | 0.045489 | 0.045489 | 0.0 | 1.17 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.02 Other | | 0.157 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309023 -9.2444073 -9.2444073 -3.1398263 1.0145274 -0.41248586 -10.02152 -9.2444073 0 1309100 -9.2444577 -9.2444577 0.072404945 -0.40456975 0.43733819 0.1844464 -9.2444577 0 1309200 -9.2444596 -9.2444596 0.053923516 -0.088699197 0.17127509 0.079194654 -9.2444596 0 1309300 -9.2444599 -9.2444599 -0.064796816 -0.096204014 -0.069829493 -0.028356942 -9.2444599 0 1309400 -9.24446 -9.24446 0.046300183 0.04665087 0.042311748 0.049937932 -9.24446 0 1309500 -9.24446 -9.24446 0.0095840322 -0.0098141697 0.0037642752 0.034801991 -9.24446 0 1309600 -9.24446 -9.24446 0.012381009 -0.0035661633 0.029310967 0.011398225 -9.24446 0 1309700 -9.24446 -9.24446 8.298721e-05 0.00034411768 -0.00026158645 0.0001664304 -9.24446 0 1309729 -9.24446 -9.24446 1.0101864e-07 1.9169195e-06 1.4057689e-06 -3.0196325e-06 -9.24446 0 Loop time of 1.83464 on 1 procs for 706 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 = -9.24440728495 -9.24446000601 -9.24446000601 Force two-norm initial, final = 0.0273208 8.03401e-08 Force max component initial, final = 0.0266313 2.03725e-08 Final line search alpha, max atom move = 0.5 1.01862e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7451 | 1.7451 | 1.7451 | 0.0 | 95.12 Neigh | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.16 Comm | 0.020058 | 0.020058 | 0.020058 | 0.0 | 1.09 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.06572 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1309729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309729 -9.2465732 -9.2465732 -4.4732797 1.370148 -0.5739036 -14.216084 -9.2465732 0 1309800 -9.2466761 -9.2466761 -0.60063535 -0.37914167 -0.60981249 -0.8129519 -9.2466761 0 1309900 -9.2466802 -9.2466802 -0.077584833 -0.33545 0.099460783 0.0032347163 -9.2466802 0 1310000 -9.246681 -9.246681 -0.16344545 -0.14374839 -0.11611938 -0.23046858 -9.246681 0 1310100 -9.2466815 -9.2466815 0.00159666 0.072288955 -0.086762965 0.019263989 -9.2466815 0 1310200 -9.2466815 -9.2466815 0.0015834999 0.0025302148 0.010294441 -0.0080741558 -9.2466815 0 1310300 -9.2466815 -9.2466815 1.4135921e-05 3.3802304e-05 1.3434046e-05 -4.8285865e-06 -9.2466815 0 1310326 -9.2466815 -9.2466815 0.0002292231 0.00051497317 -3.7612091e-07 0.00017307226 -9.2466815 0 Loop time of 1.63209 on 1 procs for 597 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2465732075 -9.24668150414 -9.24668150414 Force two-norm initial, final = 0.0387372 1.44584e-06 Force max component initial, final = 0.037772 1.36794e-06 Final line search alpha, max atom move = 1 1.36794e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 94.85 Neigh | 0.006994 | 0.006994 | 0.006994 | 0.0 | 0.43 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 1.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.05729 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310326 -9.2494336 -9.2494336 -5.1648061 2.4448683 -0.58673988 -17.352547 -9.2494336 0 1310400 -9.2496148 -9.2496148 0.058087202 0.05848805 0.083377103 0.032396454 -9.2496148 0 1310500 -9.2496156 -9.2496156 0.022155488 0.033749299 0.035491858 -0.0027746941 -9.2496156 0 1310600 -9.2496156 -9.2496156 0.013055168 0.017591745 0.023641165 -0.0020674043 -9.2496156 0 1310700 -9.2496157 -9.2496157 -0.0031518098 0.012004407 -0.013627758 -0.0078320781 -9.2496157 0 1310800 -9.2496157 -9.2496157 0.0041122766 0.0091838117 -0.001369473 0.0045224909 -9.2496157 0 1310900 -9.2496157 -9.2496157 -0.0018596218 -0.00078785224 -0.001952873 -0.0028381401 -9.2496157 0 1311000 -9.2496157 -9.2496157 0.00074458345 -0.00022378173 0.0014695012 0.00098803088 -9.2496157 0 1311100 -9.2496157 -9.2496157 -4.7498789e-05 2.3622747e-05 5.1640559e-05 -0.00021775967 -9.2496157 0 1311200 -9.2496157 -9.2496157 2.6856701e-05 9.6859371e-05 8.2339177e-05 -9.8628444e-05 -9.2496157 0 1311300 -9.2496157 -9.2496157 1.2379419e-05 2.8482268e-05 2.4144649e-05 -1.548866e-05 -9.2496157 0 1311370 -9.2496157 -9.2496157 8.088842e-07 3.1827083e-06 2.4079551e-06 -3.1640108e-06 -9.2496157 0 Loop time of 3.09666 on 1 procs for 1044 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24943361431 -9.24961565408 -9.24961565408 Force two-norm initial, final = 0.0475843 1.3546e-08 Force max component initial, final = 0.046095 8.45173e-09 Final line search alpha, max atom move = 1 8.45173e-09 Iterations, force evaluations = 1044 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9353 | 2.9353 | 2.9353 | 0.0 | 94.79 Neigh | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 0.29 Comm | 0.029092 | 0.029092 | 0.029092 | 0.0 | 0.94 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.03 Other | | 0.1219 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311370 -9.2530408 -9.2530408 -6.4734656 2.624269 -0.73657959 -21.308086 -9.2530408 0 1311400 -9.2532737 -9.2532737 -0.63157006 1.3615024 -0.11957776 -3.1366348 -9.2532737 0 1311500 -9.2532974 -9.2532974 0.57100003 1.0472475 -0.15432879 0.82008135 -9.2532974 0 1311600 -9.2533039 -9.2533039 -0.13425046 -0.62034721 0.19482502 0.022770823 -9.2533039 0 1311700 -9.2533047 -9.2533047 -0.020047663 0.089595488 -0.14960154 -0.00013693795 -9.2533047 0 1311800 -9.2533049 -9.2533049 -0.016744436 -0.032175956 0.040143866 -0.058201218 -9.2533049 0 1311900 -9.2533049 -9.2533049 -0.00061086524 -0.00075972567 -0.0009350947 -0.00013777536 -9.2533049 0 1312000 -9.2533049 -9.2533049 -0.00041404848 0.00010836597 -0.00051965435 -0.00083085706 -9.2533049 0 1312100 -9.2533049 -9.2533049 -1.4546714e-06 -2.2716261e-05 2.4803664e-05 -6.4514171e-06 -9.2533049 0 1312121 -9.2533049 -9.2533049 -1.0104573e-06 -1.737801e-05 1.8136771e-05 -3.7901329e-06 -9.2533049 0 Loop time of 1.6491 on 1 procs for 751 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25304077374 -9.25330493436 -9.25330493436 Force two-norm initial, final = 0.0582832 1.80154e-07 Force max component initial, final = 0.0565858 4.81498e-08 Final line search alpha, max atom move = 0.5 2.40749e-08 Iterations, force evaluations = 751 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 94.05 Neigh | 0.016727 | 0.016727 | 0.016727 | 0.0 | 1.01 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.19 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.06093 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1312121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312121 -9.2573483 -9.2573483 -8.2969617 1.8844889 -0.99410259 -25.781271 -9.2573483 0 1312200 -9.2577106 -9.2577106 -0.79771138 -0.9602386 -1.8490135 0.41611793 -9.2577106 0 1312300 -9.2577269 -9.2577269 0.44336124 -0.53980431 0.69401537 1.1758727 -9.2577269 0 1312400 -9.2577286 -9.2577286 -0.024460312 -0.063220673 0.00075144702 -0.01091171 -9.2577286 0 1312500 -9.2577288 -9.2577288 0.031593112 0.087367318 -0.022642098 0.030054115 -9.2577288 0 1312600 -9.2577288 -9.2577288 0.00015781472 -3.3263809e-05 0.00034864449 0.00015806346 -9.2577288 0 1312700 -9.2577288 -9.2577288 2.0274878e-05 5.6229752e-06 3.4953985e-05 2.0247674e-05 -9.2577288 0 1312765 -9.2577288 -9.2577288 -9.5138092e-06 -1.8150758e-05 -1.0227298e-06 -9.3679395e-06 -9.2577288 0 Loop time of 1.37195 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 = -9.25734830889 -9.2577287907 -9.2577287907 Force two-norm initial, final = 0.0701121 5.48261e-08 Force max component initial, final = 0.0684418 4.8162e-08 Final line search alpha, max atom move = 1 4.8162e-08 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 93.90 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 0.88 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 1.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.05336 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1312765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312765 -9.2623726 -9.2623726 -9.7127436 1.4359441 -0.89648847 -29.677686 -9.2623726 0 1312800 -9.26283 -9.26283 0.65633851 0.96439326 0.52545124 0.47917102 -9.26283 0 1312900 -9.2628732 -9.2628732 -0.0047980347 -0.031793465 -0.020125488 0.037524849 -9.2628732 0 1313000 -9.2628734 -9.2628734 0.0013637334 0.054316113 -0.015594587 -0.034630327 -9.2628734 0 1313100 -9.2628735 -9.2628735 0.0015977745 -0.0064803449 0.016745307 -0.0054716382 -9.2628735 0 1313200 -9.2628735 -9.2628735 0.00053702279 0.00082518457 0.0019172502 -0.0011313664 -9.2628735 0 1313219 -9.2628735 -9.2628735 3.0866581e-05 2.6239864e-05 -0.00014499375 0.00021135362 -9.2628735 0 Loop time of 0.945244 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2623726251 -9.26287347188 -9.26287347188 Force two-norm initial, final = 0.0804997 9.29463e-07 Force max component initial, final = 0.0787528 5.60864e-07 Final line search alpha, max atom move = 1 5.60864e-07 Iterations, force evaluations = 454 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88244 | 0.88244 | 0.88244 | 0.0 | 93.36 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.35 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 1.34 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.04 Other | | 0.03686 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1313219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313219 -9.2680539 -9.2680539 -10.925348 0.33772293 -1.5943687 -31.519399 -9.2680539 0 1313300 -9.2686368 -9.2686368 -0.36475341 -1.0218193 -0.53382531 0.46138435 -9.2686368 0 1313400 -9.2686449 -9.2686449 -0.053438357 -0.26266868 -0.0033547145 0.10570832 -9.2686449 0 1313500 -9.2686454 -9.2686454 -0.16078599 -0.092119382 -0.1468115 -0.24342709 -9.2686454 0 1313600 -9.2686458 -9.2686458 0.011163701 0.0079665216 0.0093632293 0.016161353 -9.2686458 0 1313700 -9.2686458 -9.2686458 0.0064608841 -0.023691888 0.021740602 0.021333938 -9.2686458 0 1313800 -9.2686458 -9.2686458 0.00018706534 0.0001868005 0.0022568932 -0.0018824977 -9.2686458 0 1313900 -9.2686458 -9.2686458 5.9774887e-05 7.4190784e-05 7.7154539e-05 2.7979337e-05 -9.2686458 0 1313940 -9.2686458 -9.2686458 -1.5306388e-06 -8.6551482e-07 -2.2227874e-05 1.8501472e-05 -9.2686458 0 Loop time of 1.47251 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 = -9.26805393971 -9.26864583348 -9.26864583348 Force two-norm initial, final = 0.0855512 1.97242e-07 Force max component initial, final = 0.0836002 5.89291e-08 Final line search alpha, max atom move = 0.5 2.94645e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3814 | 1.3814 | 1.3814 | 0.0 | 93.81 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 0.94 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 1.30 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.0574 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1313940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313940 -9.2741658 -9.2741658 -10.141265 1.7919672 -0.91719858 -31.298565 -9.2741658 0 1314000 -9.2747472 -9.2747472 -3.6915822 -3.6786735 -1.7256671 -5.6704061 -9.2747472 0 1314100 -9.2747788 -9.2747788 0.0085355185 0.079298554 0.045246359 -0.098938357 -9.2747788 0 1314200 -9.274779 -9.274779 0.017668484 -0.020725165 0.025564756 0.04816586 -9.274779 0 1314300 -9.2747791 -9.2747791 0.011191036 0.0067433796 0.0053779458 0.021451782 -9.2747791 0 1314400 -9.2747792 -9.2747792 0.0052004127 0.0047101812 0.0098805244 0.0010105325 -9.2747792 0 1314500 -9.2747792 -9.2747792 0.0030385672 0.0030001824 0.0080277116 -0.0019121923 -9.2747792 0 1314600 -9.2747792 -9.2747792 0.00050901074 0.00085473618 0.0010517726 -0.0003794766 -9.2747792 0 1314646 -9.2747792 -9.2747792 -4.676315e-08 3.4912469e-06 -7.5588539e-07 -2.8756509e-06 -9.2747792 0 Loop time of 1.52944 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 = -9.2741658016 -9.2747792173 -9.2747792173 Force two-norm initial, final = 0.0850943 9.95314e-08 Force max component initial, final = 0.0829715 2.51063e-08 Final line search alpha, max atom move = 0.5 1.25531e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 94.14 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 0.69 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 1.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.05903 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1314646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314646 -9.2802375 -9.2802375 -10.457982 -0.0033831706 -0.56590999 -30.804652 -9.2802375 0 1314700 -9.2808019 -9.2808019 -0.21511038 -0.2113685 -0.32651255 -0.10745011 -9.2808019 0 1314800 -9.2808214 -9.2808214 -0.1194363 -0.14632613 -0.18243407 -0.029548693 -9.2808214 0 1314900 -9.2808216 -9.2808216 0.010731039 -0.10391531 0.0083429156 0.12776551 -9.2808216 0 1315000 -9.2808218 -9.2808218 -0.077209671 -0.09465414 -0.075866988 -0.061107884 -9.2808218 0 1315100 -9.2808219 -9.2808219 0.024112815 0.041036814 -0.0023728759 0.033674509 -9.2808219 0 1315200 -9.2808219 -9.2808219 -0.0020347605 -0.015695317 0.0098071586 -0.00021612289 -9.2808219 0 1315300 -9.2808219 -9.2808219 -0.0086000008 -0.0089188186 -0.010100061 -0.0067811229 -9.2808219 0 1315400 -9.2808219 -9.2808219 -0.0057992963 -0.0047921109 -0.0065741557 -0.0060316224 -9.2808219 0 1315500 -9.2808219 -9.2808219 -0.00088335511 7.9912018e-05 -0.0015404501 -0.0011895273 -9.2808219 0 1315600 -9.2808219 -9.2808219 -9.8741831e-05 -3.2095082e-05 -0.00019197085 -7.2159562e-05 -9.2808219 0 1315700 -9.2808219 -9.2808219 1.5135849e-06 -3.0666386e-06 5.4576037e-06 2.1497896e-06 -9.2808219 0 1315701 -9.2808219 -9.2808219 1.5135849e-06 -3.0666386e-06 5.4576037e-06 2.1497896e-06 -9.2808219 0 Loop time of 2.48559 on 1 procs for 1055 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28023751163 -9.2808219128 -9.2808219128 Force two-norm initial, final = 0.0835267 3.81904e-08 Force max component initial, final = 0.0816213 1.44544e-08 Final line search alpha, max atom move = 0.5 7.22721e-09 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3284 | 2.3284 | 2.3284 | 0.0 | 93.68 Neigh | 0.010809 | 0.010809 | 0.010809 | 0.0 | 0.43 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 1.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.1173 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1315701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315701 -9.2855765 -9.2855765 -8.9981022 -1.0843799 0.15316751 -26.063094 -9.2855765 0 1315800 -9.2859859 -9.2859859 0.22190094 -0.13222664 0.34617673 0.45175272 -9.2859859 0 1315900 -9.2859905 -9.2859905 0.092364367 0.027916907 0.23049023 0.018685967 -9.2859905 0 1316000 -9.2859915 -9.2859915 0.14740777 0.013228605 0.042140637 0.38685406 -9.2859915 0 1316100 -9.2859918 -9.2859918 -0.089544918 -0.065203496 -0.095823738 -0.10760752 -9.2859918 0 1316200 -9.2859919 -9.2859919 0.0056409564 0.012310643 0.001711438 0.0029007884 -9.2859919 0 1316300 -9.2859919 -9.2859919 -0.0090244502 -2.8283087e-05 -0.015040353 -0.012004714 -9.2859919 0 1316400 -9.2859919 -9.2859919 0.0015139342 0.0030218077 0.0010583713 0.00046162359 -9.2859919 0 1316475 -9.2859919 -9.2859919 -0.00052660288 7.147759e-05 -0.0010895507 -0.00056173558 -9.2859919 0 Loop time of 1.73555 on 1 procs for 774 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28557654504 -9.28599185372 -9.28599185372 Force two-norm initial, final = 0.0707294 3.27565e-06 Force max component initial, final = 0.0690249 2.88449e-06 Final line search alpha, max atom move = 1 2.88449e-06 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 94.50 Neigh | 0.011002 | 0.011002 | 0.011002 | 0.0 | 0.63 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 1.19 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.06296 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316475 -9.2892291 -9.2892291 -5.7833869 -1.5125595 1.3609723 -17.198573 -9.2892291 0 1316500 -9.2893901 -9.2893901 0.4272568 0.6364983 0.094285442 0.55098665 -9.2893901 0 1316600 -9.2894065 -9.2894065 -0.095976643 -0.10210109 -0.2005051 0.014676257 -9.2894065 0 1316700 -9.2894066 -9.2894066 0.018412227 -0.021723696 0.047041117 0.02991926 -9.2894066 0 1316800 -9.2894067 -9.2894067 0.0083068435 0.024972931 0.0048667476 -0.0049191485 -9.2894067 0 1316900 -9.2894067 -9.2894067 0.00060742804 0.002949628 0.002217608 -0.0033449518 -9.2894067 0 1317000 -9.2894067 -9.2894067 -0.00055927656 -0.00085363515 -0.0007224073 -0.00010178722 -9.2894067 0 1317100 -9.2894067 -9.2894067 0.00053996212 0.00032318222 -2.1769693e-05 0.0013184738 -9.2894067 0 1317181 -9.2894067 -9.2894067 -1.6238116e-08 9.4658607e-08 -9.689047e-08 -4.6482484e-08 -9.2894067 0 Loop time of 1.62461 on 1 procs for 706 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.289229131 -9.28940667565 -9.28940667565 Force two-norm initial, final = 0.0469511 1.66039e-08 Force max component initial, final = 0.0455309 3.17987e-09 Final line search alpha, max atom move = 0.5 1.58993e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 94.71 Neigh | 0.0085416 | 0.0085416 | 0.0085416 | 0.0 | 0.53 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.16 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.05781 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1317181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317181 -9.2904413 -9.2904413 -1.9560458 -3.3338076 2.6269899 -5.1613197 -9.2904413 0 1317200 -9.2904549 -9.2904549 -0.085449237 -0.048397026 -0.083500323 -0.12445036 -9.2904549 0 1317300 -9.290457 -9.290457 0.01987598 0.028634957 0.024603273 0.0063897091 -9.290457 0 1317400 -9.290457 -9.290457 0.0025113969 0.021086153 0.0058319168 -0.019383879 -9.290457 0 1317500 -9.290457 -9.290457 -0.0031729049 -0.0044000906 -0.0012842478 -0.0038343762 -9.290457 0 1317600 -9.290457 -9.290457 3.3398437e-06 6.4478794e-06 8.8091073e-06 -5.2374555e-06 -9.290457 0 1317617 -9.290457 -9.290457 7.687868e-05 0.00011522318 0.00012726356 -1.1850696e-05 -9.290457 0 Loop time of 1.2721 on 1 procs for 436 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29044125234 -9.2904570389 -9.2904570389 Force two-norm initial, final = 0.0179477 4.55978e-07 Force max component initial, final = 0.0136607 3.36786e-07 Final line search alpha, max atom move = 1 3.36786e-07 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1973 | 1.1973 | 1.1973 | 0.0 | 94.12 Neigh | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.19 Comm | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.89 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.03 Other | | 0.06054 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1317617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317617 -9.2890397 -9.2890397 2.5871322 -4.1038521 3.9414463 7.9238024 -9.2890397 0 1317700 -9.2890728 -9.2890728 -0.31615298 -0.3431922 -0.49507267 -0.11019407 -9.2890728 0 1317800 -9.2890749 -9.2890749 -0.26545388 -0.24895535 -0.37393336 -0.17347293 -9.2890749 0 1317900 -9.2890756 -9.2890756 0.019343171 -0.035653803 -0.052800539 0.14648385 -9.2890756 0 1318000 -9.2890759 -9.2890759 -0.0056606929 -0.019801104 -0.0033906605 0.0062096856 -9.2890759 0 1318100 -9.2890759 -9.2890759 0.0002414016 0.00045246576 0.00053204588 -0.00026030683 -9.2890759 0 1318200 -9.2890759 -9.2890759 -1.7011282e-05 -8.0085296e-06 -9.9923319e-06 -3.3032986e-05 -9.2890759 0 1318208 -9.2890759 -9.2890759 1.7920789e-06 -2.5338163e-06 3.7138369e-07 7.5386694e-06 -9.2890759 0 Loop time of 1.629 on 1 procs for 591 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28903968969 -9.28907591373 -9.28907591373 Force two-norm initial, final = 0.0262464 4.90061e-08 Force max component initial, final = 0.0209708 1.99508e-08 Final line search alpha, max atom move = 1 1.99508e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5479 | 1.5479 | 1.5479 | 0.0 | 95.02 Neigh | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.17 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 0.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.03 Other | | 0.06259 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1318208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318208 -9.2856454 -9.2856454 6.3417316 -4.5004025 4.8206263 18.704971 -9.2856454 0 1318300 -9.2858284 -9.2858284 -0.13177418 -0.48261363 -0.42243594 0.50972701 -9.2858284 0 1318400 -9.2858312 -9.2858312 -0.33338984 -0.25386063 -0.53727171 -0.20903719 -9.2858312 0 1318500 -9.2858315 -9.2858315 -0.040194253 0.02408245 -0.050779275 -0.093885933 -9.2858315 0 1318600 -9.2858316 -9.2858316 -0.0038131122 -0.0072051422 -0.001196723 -0.0030374713 -9.2858316 0 1318700 -9.2858316 -9.2858316 -0.0010500901 0.00010545923 -0.0015476148 -0.0017081146 -9.2858316 0 1318800 -9.2858316 -9.2858316 -8.492184e-05 -0.00017382519 -2.5173349e-05 -5.576698e-05 -9.2858316 0 1318850 -9.2858316 -9.2858316 -3.4735119e-06 1.1711135e-08 -8.9627758e-06 -1.4694711e-06 -9.2858316 0 Loop time of 1.66176 on 1 procs for 642 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28564544197 -9.28583159515 -9.28583159515 Force two-norm initial, final = 0.0536561 3.11224e-08 Force max component initial, final = 0.0495085 2.37257e-08 Final line search alpha, max atom move = 1 2.37257e-08 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 95.40 Neigh | 0.0046263 | 0.0046263 | 0.0046263 | 0.0 | 0.28 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 1.06 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.04 Other | | 0.05349 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1318850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318850 -9.2812276 -9.2812276 8.9049648 -3.7374719 5.112873 25.339493 -9.2812276 0 1318900 -9.2815458 -9.2815458 0.11843743 1.3236142 -0.49252459 -0.47577737 -9.2815458 0 1319000 -9.2815542 -9.2815542 0.0070719379 -0.13685561 0.11953472 0.038536708 -9.2815542 0 1319100 -9.2815543 -9.2815543 -0.016634778 -0.029671759 -0.0068920362 -0.01334054 -9.2815543 0 1319200 -9.2815543 -9.2815543 0.0011728485 0.0047558115 -0.00021453064 -0.0010227354 -9.2815543 0 1319300 -9.2815543 -9.2815543 -0.00087532291 0.0020298557 -0.0014686311 -0.0031871933 -9.2815543 0 1319353 -9.2815543 -9.2815543 -5.3486914e-05 -3.1104263e-05 -1.5117148e-05 -0.00011423933 -9.2815543 0 Loop time of 1.18152 on 1 procs for 503 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28122760483 -9.28155433821 -9.28155433821 Force two-norm initial, final = 0.0707392 3.21356e-07 Force max component initial, final = 0.0670843 3.02423e-07 Final line search alpha, max atom move = 1 3.02423e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 93.01 Neigh | 0.0099843 | 0.0099843 | 0.0099843 | 0.0 | 0.85 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.04 Other | | 0.05818 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1319353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319353 -9.2849574 -9.2849574 -6.4943717 -1.2912367 0.31100011 -18.502879 -9.2849574 0 1319400 -9.2851528 -9.2851528 -0.17113638 -0.15769273 -0.25305011 -0.1026663 -9.2851528 0 1319500 -9.2851579 -9.2851579 0.063134497 -0.082665642 0.068430284 0.20363885 -9.2851579 0 1319600 -9.2851583 -9.2851583 0.024822962 0.16286598 0.05612373 -0.14452083 -9.2851583 0 1319700 -9.2851586 -9.2851586 -0.096295858 -0.12327773 -0.13983609 -0.025773751 -9.2851586 0 1319800 -9.285159 -9.285159 -0.003196344 0.0054293631 -0.014483129 -0.00053526624 -9.285159 0 1319900 -9.285159 -9.285159 -0.00020145087 -0.00066436966 -0.0011492662 0.0012092833 -9.285159 0 1320000 -9.285159 -9.285159 0.0023342272 0.0015404516 0.0015139752 0.0039482549 -9.285159 0 1320030 -9.285159 -9.285159 2.71731e-05 0.00016780755 -0.00010760932 2.1321067e-05 -9.285159 0 Loop time of 1.56855 on 1 procs for 677 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28495740384 -9.28515903072 -9.28515903072 Force two-norm initial, final = 0.0502952 1.0759e-06 Force max component initial, final = 0.0490009 4.44283e-07 Final line search alpha, max atom move = 1 4.44283e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 93.00 Neigh | 0.023237 | 0.023237 | 0.023237 | 0.0 | 1.48 Comm | 0.029871 | 0.029871 | 0.029871 | 0.0 | 1.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.04 Other | | 0.05595 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1320030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320030 -9.2805122 -9.2805122 8.7351909 -4.9500383 5.6679029 25.487708 -9.2805122 0 1320100 -9.2808348 -9.2808348 0.35074333 0.22537548 0.297329 0.52952551 -9.2808348 0 1320200 -9.2808391 -9.2808391 0.041030491 0.12431821 0.039826398 -0.041053132 -9.2808391 0 1320300 -9.280841 -9.280841 0.024531992 0.029234076 0.020425344 0.023936555 -9.280841 0 1320400 -9.2808411 -9.2808411 0.017961696 0.026360442 0.013168994 0.014355651 -9.2808411 0 1320500 -9.2808411 -9.2808411 -0.00082674559 0.0018311106 -0.00058441392 -0.0037269334 -9.2808411 0 1320600 -9.2808411 -9.2808411 -4.8462676e-06 -8.1963614e-06 -5.3183475e-06 -1.0240939e-06 -9.2808411 0 1320700 -9.2808411 -9.2808411 3.268558e-07 9.452792e-08 3.1860513e-07 5.6743434e-07 -9.2808411 0 1320736 -9.2808411 -9.2808411 3.0022696e-10 -1.0138861e-09 1.2503183e-09 6.6424865e-10 -9.2808411 0 Loop time of 1.62593 on 1 procs for 706 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28051217324 -9.28084109043 -9.28084109043 Force two-norm initial, final = 0.0719366 1.47506e-10 Force max component initial, final = 0.0674806 3.79341e-11 Final line search alpha, max atom move = 0.5 1.8967e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 94.01 Neigh | 0.004122 | 0.004122 | 0.004122 | 0.0 | 0.25 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.04 Other | | 0.0739 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1320736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320736 -9.2762433 -9.2762433 8.7217792 -4.4064432 5.095032 25.476749 -9.2762433 0 1320800 -9.2765621 -9.2765621 -0.03923828 -0.13299432 -0.6364039 0.65168338 -9.2765621 0 1320900 -9.2765647 -9.2765647 -0.081531068 0.18852009 -0.28841467 -0.14469862 -9.2765647 0 1321000 -9.2765655 -9.2765655 -0.0086094354 0.079883942 -0.062759342 -0.042952906 -9.2765655 0 1321100 -9.2765661 -9.2765661 -0.41717474 -0.2719863 -0.44567208 -0.53386584 -9.2765661 0 1321200 -9.2765663 -9.2765663 0.0071411984 0.010462227 -0.01022165 0.021183018 -9.2765663 0 1321300 -9.2765663 -9.2765663 0.00073072396 -0.00033782493 0.0018453834 0.0006846134 -9.2765663 0 1321400 -9.2765663 -9.2765663 4.8239129e-05 0.00011691533 2.6875035e-05 9.2701873e-07 -9.2765663 0 1321442 -9.2765663 -9.2765663 -5.7122209e-08 -8.8529659e-08 -5.5706458e-08 -2.7130512e-08 -9.2765663 0 Loop time of 1.56357 on 1 procs for 706 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27624329849 -9.27656625535 -9.27656625535 Force two-norm initial, final = 0.0713487 1.47943e-08 Force max component initial, final = 0.0674733 2.51556e-09 Final line search alpha, max atom move = 0.5 1.25778e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 93.83 Neigh | 0.0064273 | 0.0064273 | 0.0064273 | 0.0 | 0.41 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.04 Other | | 0.0707 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1321442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321442 -9.2724312 -9.2724312 7.9082739 -3.747251 4.3237792 23.148293 -9.2724312 0 1321500 -9.2726835 -9.2726835 -0.77403958 -0.35294427 -0.76548214 -1.2036923 -9.2726835 0 1321600 -9.2726905 -9.2726905 0.0037969656 -0.47058449 0.015653207 0.46632218 -9.2726905 0 1321700 -9.2726934 -9.2726934 0.05206579 0.33463541 0.046275685 -0.22471373 -9.2726934 0 1321800 -9.2726954 -9.2726954 -0.081266194 0.098868516 0.44769223 -0.79035932 -9.2726954 0 1321900 -9.2726961 -9.2726961 -0.0050137514 -0.017029368 -0.016370404 0.018358518 -9.2726961 0 1322000 -9.2726961 -9.2726961 0.0038257389 -0.022208427 0.0031859324 0.030499712 -9.2726961 0 1322100 -9.2726961 -9.2726961 0.00055030138 -0.0028124569 0.0010396163 0.0034237448 -9.2726961 0 1322200 -9.2726961 -9.2726961 9.7218036e-05 0.00010323525 0.00010152278 8.6896075e-05 -9.2726961 0 1322226 -9.2726961 -9.2726961 -0.00022739294 -3.8116796e-05 -0.00023320091 -0.0004108611 -9.2726961 0 Loop time of 1.71601 on 1 procs for 784 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27243115893 -9.27269608557 -9.27269608557 Force two-norm initial, final = 0.0645646 1.27202e-06 Force max component initial, final = 0.0613269 1.08846e-06 Final line search alpha, max atom move = 1 1.08846e-06 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6261 | 1.6261 | 1.6261 | 0.0 | 94.76 Neigh | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 0.34 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 1.18 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.06292 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322226 -9.2692652 -9.2692652 6.3149974 -3.5977424 3.1880277 19.354707 -9.2692652 0 1322300 -9.2694493 -9.2694493 -0.52450479 -0.38733293 -1.1035838 -0.082597636 -9.2694493 0 1322400 -9.2694506 -9.2694506 0.0076650305 0.017483072 0.0042657803 0.001246239 -9.2694506 0 1322500 -9.2694506 -9.2694506 -0.0013496655 0.0063528336 -0.0058528552 -0.0045489748 -9.2694506 0 1322600 -9.2694506 -9.2694506 2.4444387e-05 0.00061837706 -0.00052406708 -2.0976822e-05 -9.2694506 0 1322700 -9.2694506 -9.2694506 0.00016851295 0.00028889095 -8.1222998e-05 0.0002978709 -9.2694506 0 1322800 -9.2694506 -9.2694506 1.6597563e-05 -7.6562245e-05 -7.4766201e-06 0.00013383156 -9.2694506 0 1322900 -9.2694506 -9.2694506 1.0923727e-06 -1.5946526e-05 4.8970104e-06 1.4326633e-05 -9.2694506 0 Loop time of 1.58724 on 1 procs for 674 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26926517294 -9.26945063066 -9.26945063066 Force two-norm initial, final = 0.053993 6.08732e-08 Force max component initial, final = 0.0512923 4.22738e-08 Final line search alpha, max atom move = 1 4.22738e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 93.84 Neigh | 0.006093 | 0.006093 | 0.006093 | 0.0 | 0.38 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 1.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.04 Other | | 0.07288 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322900 -9.2668136 -9.2668136 5.443153 -1.9273541 3.0139164 15.242897 -9.2668136 0 1323000 -9.266929 -9.266929 -0.11963232 -0.16072186 -0.18653627 -0.011638836 -9.266929 0 1323100 -9.2669293 -9.2669293 0.007356591 -0.0010842896 0.0023280027 0.02082606 -9.2669293 0 1323200 -9.2669293 -9.2669293 0.0012210983 0.0012151081 0.0016419857 0.00080620102 -9.2669293 0 1323238 -9.2669293 -9.2669293 -0.00050341549 -0.00032729911 -0.00050433066 -0.00067861671 -9.2669293 0 Loop time of 0.711331 on 1 procs for 338 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26681363715 -9.26692928277 -9.26692928277 Force two-norm initial, final = 0.0423914 2.66208e-06 Force max component initial, final = 0.0404058 1.79887e-06 Final line search alpha, max atom move = 1 1.79887e-06 Iterations, force evaluations = 338 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67142 | 0.67142 | 0.67142 | 0.0 | 94.39 Neigh | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.53 Comm | 0.0087721 | 0.0087721 | 0.0087721 | 0.0 | 1.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.05 Other | | 0.02702 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1323238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323238 -9.2651194 -9.2651194 4.1610432 -1.0114688 2.166688 11.32791 -9.2651194 0 1323300 -9.2651742 -9.2651742 -0.19161866 0.083602339 0.24806269 -0.90652101 -9.2651742 0 1323400 -9.2651779 -9.2651779 0.35650085 0.57936798 0.59660821 -0.10647363 -9.2651779 0 1323500 -9.265179 -9.265179 -0.004059261 -0.12937291 0.17634675 -0.059151624 -9.265179 0 1323600 -9.2651793 -9.2651793 -0.006798971 -0.016459698 -0.016110503 0.012173289 -9.2651793 0 1323700 -9.2651793 -9.2651793 -0.0069061472 -0.013127941 -0.010148864 0.0025583631 -9.2651793 0 1323800 -9.2651793 -9.2651793 0.00091446549 0.00082980958 0.00052604395 0.0013875429 -9.2651793 0 1323900 -9.2651793 -9.2651793 -4.4882608e-07 2.9556261e-06 3.0710008e-06 -7.3731052e-06 -9.2651793 0 1323944 -9.2651793 -9.2651793 -2.2058902e-09 4.3451643e-07 -5.1636917e-07 7.5235069e-08 -9.2651793 0 Loop time of 1.56027 on 1 procs for 706 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26511935592 -9.26517933375 -9.26517933375 Force two-norm initial, final = 0.0312784 7.63556e-09 Force max component initial, final = 0.0300347 1.59188e-09 Final line search alpha, max atom move = 0.5 7.95942e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 93.88 Neigh | 0.0033166 | 0.0033166 | 0.0033166 | 0.0 | 0.21 Comm | 0.033848 | 0.033848 | 0.033848 | 0.0 | 2.17 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.04 Other | | 0.05754 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323944 -9.2642104 -9.2642104 1.5987682 -1.1734974 1.0960521 4.8737499 -9.2642104 0 1324000 -9.2642242 -9.2642242 -0.078846803 -0.14974448 -0.11131484 0.024518911 -9.2642242 0 1324100 -9.2642245 -9.2642245 -0.040831279 -0.075889027 -0.086666511 0.040061701 -9.2642245 0 1324200 -9.2642246 -9.2642246 -0.04444534 -0.039427107 -0.15922157 0.065312652 -9.2642246 0 1324300 -9.2642248 -9.2642248 0.022290342 0.32349801 -0.038398253 -0.21822873 -9.2642248 0 1324400 -9.2642248 -9.2642248 0.023767265 0.029701149 0.021687521 0.019913126 -9.2642248 0 1324500 -9.2642249 -9.2642249 0.0038436869 0.01073329 0.0063049619 -0.0055071913 -9.2642249 0 1324600 -9.2642249 -9.2642249 -0.0017741272 0.00083481249 0.0013403545 -0.0074975486 -9.2642249 0 1324700 -9.2642249 -9.2642249 -0.00015795793 0.00031944808 -0.00066121483 -0.00013210705 -9.2642249 0 1324800 -9.2642249 -9.2642249 -3.516975e-05 -3.2238956e-05 -2.6619171e-05 -4.6651122e-05 -9.2642249 0 1324841 -9.2642249 -9.2642249 1.238574e-05 3.2267993e-06 1.4799144e-05 1.9131279e-05 -9.2642249 0 Loop time of 1.86237 on 1 procs for 897 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 = -9.26421042878 -9.26422485097 -9.26422485097 Force two-norm initial, final = 0.0139581 6.58346e-08 Force max component initial, final = 0.0129244 5.07329e-08 Final line search alpha, max atom move = 1 5.07329e-08 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7654 | 1.7654 | 1.7654 | 0.0 | 94.79 Neigh | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.09 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 1.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.05 Other | | 0.07182 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324841 -9.2640548 -9.2640548 0.32579241 -0.12412788 0.1580217 0.94348341 -9.2640548 0 1324900 -9.2640553 -9.2640553 0.019873183 0.03408719 -0.032096652 0.057629011 -9.2640553 0 1325000 -9.2640553 -9.2640553 0.021635741 0.018823984 0.018579264 0.027503975 -9.2640553 0 1325100 -9.2640553 -9.2640553 0.0016375666 -0.0050155797 0.0060611468 0.0038671325 -9.2640553 0 1325200 -9.2640553 -9.2640553 0.00039367229 0.00012012077 0.00025645168 0.00080444442 -9.2640553 0 1325300 -9.2640553 -9.2640553 -0.00020751892 -2.8004249e-05 -0.00017456489 -0.00041998761 -9.2640553 0 1325400 -9.2640553 -9.2640553 -1.663235e-05 -8.6835975e-06 -2.0012737e-05 -2.1200716e-05 -9.2640553 0 1325407 -9.2640553 -9.2640553 -1.3748774e-07 3.6413134e-07 9.2108266e-08 -8.6870283e-07 -9.2640553 0 Loop time of 1.212 on 1 procs for 566 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 = -9.26405483267 -9.26405529444 -9.26405529444 Force two-norm initial, final = 0.0026121 5.1531e-09 Force max component initial, final = 0.00250214 2.30382e-09 Final line search alpha, max atom move = 1 2.30382e-09 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014285 | 0.014285 | 0.014285 | 0.0 | 1.18 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.04 Other | | 0.04572 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325407 -9.2646396 -9.2646396 -1.20731 0.57157882 -0.5644603 -3.6290485 -9.2646396 0 1325500 -9.2646465 -9.2646465 -0.030340993 -0.022237046 -0.070419995 0.0016340631 -9.2646465 0 1325600 -9.2646467 -9.2646467 -0.0050427083 -0.0062050691 -0.0015739714 -0.0073490845 -9.2646467 0 1325700 -9.2646467 -9.2646467 -0.00067810916 -0.001326753 0.002354969 -0.0030625435 -9.2646467 0 1325800 -9.2646467 -9.2646467 -0.00066964389 0.0021197611 -0.0053240331 0.0011953403 -9.2646467 0 1325900 -9.2646467 -9.2646467 0.00079045999 0.00080888479 0.00086416198 0.00069833319 -9.2646467 0 1326000 -9.2646467 -9.2646467 -0.0017399589 -0.0012252842 -0.00069469617 -0.0032998964 -9.2646467 0 1326100 -9.2646467 -9.2646467 1.2054473e-05 -5.4364953e-05 7.2419319e-05 1.8109053e-05 -9.2646467 0 1326113 -9.2646467 -9.2646467 -1.2375099e-07 -2.0468727e-07 -4.5549766e-08 -1.2101593e-07 -9.2646467 0 Loop time of 1.49482 on 1 procs for 706 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26463964761 -9.26464667479 -9.26464667479 Force two-norm initial, final = 0.0100674 6.42791e-08 Force max component initial, final = 0.00962447 1.06248e-08 Final line search alpha, max atom move = 0.5 5.3124e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 94.88 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 1.20 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.05707 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326113 -9.2659707 -9.2659707 -3.0068723 1.146619 -2.0060473 -8.1611885 -9.2659707 0 1326200 -9.2660065 -9.2660065 0.15567732 0.14120079 0.27304723 0.052783933 -9.2660065 0 1326300 -9.2660069 -9.2660069 -0.022322195 -0.025568098 -0.015878894 -0.025519593 -9.2660069 0 1326400 -9.2660069 -9.2660069 0.023070017 0.033891101 0.003808465 0.031510487 -9.2660069 0 1326500 -9.2660069 -9.2660069 -0.00090719642 0.00035946881 -0.004764542 0.0016834839 -9.2660069 0 1326600 -9.2660069 -9.2660069 -0.00016982295 -0.00027677487 -0.00016392484 -6.8769144e-05 -9.2660069 0 1326610 -9.2660069 -9.2660069 -1.4566352e-05 -6.0015738e-05 -3.2630141e-05 4.8946822e-05 -9.2660069 0 Loop time of 1.41263 on 1 procs for 497 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26597070345 -9.2660069007 -9.2660069007 Force two-norm initial, final = 0.0229595 4.60078e-07 Force max component initial, final = 0.0216428 1.59133e-07 Final line search alpha, max atom move = 1 1.59133e-07 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 95.95 Neigh | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.13 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 0.93 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.03 Other | | 0.04166 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326610 -9.2680476 -9.2680476 -3.4910755 2.0394783 -1.1719261 -11.340779 -9.2680476 0 1326700 -9.268124 -9.268124 0.19347339 0.19163622 0.20948514 0.17929881 -9.268124 0 1326800 -9.2681241 -9.2681241 0.0021945811 -0.0072770228 0.0054389731 0.0084217929 -9.2681241 0 1326900 -9.2681242 -9.2681242 0.0027234666 -0.00027574435 0.013607199 -0.0051610551 -9.2681242 0 1327000 -9.2681242 -9.2681242 0.0042921834 0.006424603 -0.00062590042 0.0070778476 -9.2681242 0 1327100 -9.2681242 -9.2681242 -3.2759942e-05 -8.1491837e-05 -2.6065302e-05 9.2773128e-06 -9.2681242 0 1327163 -9.2681242 -9.2681242 1.0475474e-05 8.1388141e-06 1.0627014e-05 1.2660593e-05 -9.2681242 0 Loop time of 1.28026 on 1 procs for 553 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26804756818 -9.26812416729 -9.26812416729 Force two-norm initial, final = 0.0314509 7.04912e-08 Force max component initial, final = 0.0300709 3.35713e-08 Final line search alpha, max atom move = 1 3.35713e-08 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 95.14 Neigh | 0.0033739 | 0.0033739 | 0.0033739 | 0.0 | 0.26 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.04 Other | | 0.04408 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1327163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327163 -9.2708447 -9.2708447 -5.1066423 2.8817293 -2.9445976 -15.257059 -9.2708447 0 1327200 -9.2709771 -9.2709771 0.81131565 0.95200071 -0.39557494 1.8775212 -9.2709771 0 1327300 -9.2709868 -9.2709868 0.018337067 0.018144766 0.0023735142 0.03449292 -9.2709868 0 1327400 -9.2709869 -9.2709869 0.028940489 0.010366283 -0.0052665585 0.081721741 -9.2709869 0 1327500 -9.2709869 -9.2709869 -0.00091279309 -0.00085469477 -0.0011818573 -0.00070182725 -9.2709869 0 1327600 -9.2709869 -9.2709869 0.00027803108 0.00017970122 0.00028898661 0.0003654054 -9.2709869 0 1327700 -9.2709869 -9.2709869 0.00022437752 -2.0018015e-05 0.0004785476 0.00021460299 -9.2709869 0 1327800 -9.2709869 -9.2709869 4.8584092e-05 6.0254502e-05 0.00012448491 -3.898713e-05 -9.2709869 0 1327869 -9.2709869 -9.2709869 -1.2722265e-08 1.0872294e-07 4.3353506e-08 -1.9024324e-07 -9.2709869 0 Loop time of 1.51858 on 1 procs for 706 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 = -9.27084466314 -9.27098691 -9.27098691 Force two-norm initial, final = 0.0428598 3.5618e-08 Force max component initial, final = 0.0404487 6.74371e-09 Final line search alpha, max atom move = 0.5 3.37185e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 94.53 Neigh | 0.0074568 | 0.0074568 | 0.0074568 | 0.0 | 0.49 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 1.19 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.04 Other | | 0.05675 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1327869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327869 -9.2743477 -9.2743477 -5.6401042 4.3767435 -2.9675384 -18.329518 -9.2743477 0 1327900 -9.2745365 -9.2745365 -0.51747268 -0.13420589 -1.2258586 -0.19235352 -9.2745365 0 1328000 -9.2745507 -9.2745507 -0.012620194 -0.019858055 0.013255262 -0.031257789 -9.2745507 0 1328100 -9.2745508 -9.2745508 -0.011833653 -0.016938486 0.037643638 -0.056206112 -9.2745508 0 1328200 -9.2745508 -9.2745508 9.7216505e-05 0.00014088311 9.8715257e-05 5.2051149e-05 -9.2745508 0 1328227 -9.2745508 -9.2745508 7.005693e-07 9.805717e-06 3.0236513e-06 -1.072766e-05 -9.2745508 0 Loop time of 0.770187 on 1 procs for 358 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 = -9.2743477113 -9.27455078004 -9.27455078004 Force two-norm initial, final = 0.0517092 5.27826e-08 Force max component initial, final = 0.0485819 2.84349e-08 Final line search alpha, max atom move = 1 2.84349e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72612 | 0.72612 | 0.72612 | 0.0 | 94.28 Neigh | 0.0045252 | 0.0045252 | 0.0045252 | 0.0 | 0.59 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 1.25 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.04 Other | | 0.02953 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328227 -9.2783483 -9.2783483 -7.9888031 2.5884505 -4.0939692 -22.460891 -9.2783483 0 1328300 -9.2786321 -9.2786321 -0.96948143 -1.0302874 -1.1098489 -0.76830794 -9.2786321 0 1328400 -9.2786346 -9.2786346 0.063869139 0.18281781 -0.16117834 0.16996795 -9.2786346 0 1328500 -9.2786347 -9.2786347 0.012920637 0.023727276 -0.034944611 0.049979248 -9.2786347 0 1328600 -9.2786348 -9.2786348 -3.4369645e-05 -0.0034744099 0.0025498718 0.0008214292 -9.2786348 0 1328700 -9.2786348 -9.2786348 0.0013202435 0.00093859626 0.00097746206 0.0020446721 -9.2786348 0 1328800 -9.2786348 -9.2786348 -0.00087613211 -0.0020770226 -0.0023645289 0.0018131552 -9.2786348 0 1328900 -9.2786348 -9.2786348 -0.00039794486 -0.00046539174 -0.00053049366 -0.00019794918 -9.2786348 0 1328948 -9.2786348 -9.2786348 -1.510973e-08 -1.7176552e-06 -7.9324477e-06 9.6047737e-06 -9.2786348 0 Loop time of 1.56754 on 1 procs for 721 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27834831463 -9.27863479428 -9.27863479428 Force two-norm initial, final = 0.0621628 9.65714e-08 Force max component initial, final = 0.0595167 2.54515e-08 Final line search alpha, max atom move = 0.5 1.27257e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 94.51 Neigh | 0.0069771 | 0.0069771 | 0.0069771 | 0.0 | 0.45 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 1.21 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.04 Other | | 0.0594 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 1328948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328948 -9.2826692 -9.2826692 -7.7027672 4.0561628 -4.6491913 -22.515273 -9.2826692 0 1329000 -9.2829593 -9.2829593 -0.79767095 -1.1574888 -0.80218403 -0.43334005 -9.2829593 0 1329100 -9.282972 -9.282972 -0.15348218 -0.053381061 -0.18682765 -0.22023782 -9.282972 0 1329200 -9.2829725 -9.2829725 -0.037823342 -0.021074115 -0.11466102 0.022265105 -9.2829725 0 1329300 -9.2829726 -9.2829726 -0.016385434 -0.12926339 0.062135148 0.017971939 -9.2829726 0 1329400 -9.2829728 -9.2829728 0.0019636037 -0.0010639842 0.0025083922 0.0044464031 -9.2829728 0 1329500 -9.2829728 -9.2829728 -0.00399096 -0.00027290889 -0.010236648 -0.0014633231 -9.2829728 0 1329599 -9.2829728 -9.2829728 -1.7386247e-05 0.00016431804 -0.0001327094 -8.3767373e-05 -9.2829728 0 Loop time of 1.80451 on 1 procs for 651 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28266920911 -9.2829727603 -9.2829727603 Force two-norm initial, final = 0.0632002 9.63827e-07 Force max component initial, final = 0.0596402 4.35056e-07 Final line search alpha, max atom move = 1 4.35056e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7228 | 1.7228 | 1.7228 | 0.0 | 95.47 Neigh | 0.0087945 | 0.0087945 | 0.0087945 | 0.0 | 0.49 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 0.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.05455 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1329599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329599 -9.286782 -9.286782 -7.4972477 3.6384875 -5.0207357 -21.109495 -9.286782 0 1329600 -9.2867935 -9.2867935 3.1988731 6.5082708 3.0659663 0.022382236 -9.2867935 0 1329700 -9.2870518 -9.2870518 -0.049250484 0.19741252 -0.51688474 0.17172077 -9.2870518 0 1329800 -9.2870521 -9.2870521 0.0028607058 -0.044015274 0.036330189 0.016267202 -9.2870521 0 1329900 -9.2870521 -9.2870521 -0.0024248358 0.017180864 -0.031763399 0.0073080271 -9.2870521 0 1330000 -9.2870521 -9.2870521 -0.0028271161 -0.0041324138 -0.0022402665 -0.0021086681 -9.2870521 0 1330036 -9.2870521 -9.2870521 0.00053712429 0.0011143795 0.00078039972 -0.00028340631 -9.2870521 0 Loop time of 1.0056 on 1 procs for 437 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 = -9.2867820388 -9.28705214923 -9.28705214923 Force two-norm initial, final = 0.0595558 3.87027e-06 Force max component initial, final = 0.055898 2.94952e-06 Final line search alpha, max atom move = 1 2.94952e-06 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94429 | 0.94429 | 0.94429 | 0.0 | 93.90 Neigh | 0.0092146 | 0.0092146 | 0.0092146 | 0.0 | 0.92 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 1.24 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.04 Other | | 0.03912 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1330036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330036 -9.2900047 -9.2900047 -5.4841632 4.7273698 -5.0600333 -16.119826 -9.2900047 0 1330100 -9.2901652 -9.2901652 -0.020577911 0.017507981 -0.027316106 -0.051925607 -9.2901652 0 1330200 -9.2901666 -9.2901666 0.030885146 0.025355116 0.042349651 0.02495067 -9.2901666 0 1330300 -9.2901666 -9.2901666 0.016044348 0.0028129554 0.013127971 0.032192119 -9.2901666 0 1330400 -9.2901666 -9.2901666 -0.0030529999 -0.0029315519 -0.0033406732 -0.0028867747 -9.2901666 0 1330500 -9.2901666 -9.2901666 0.0014465167 0.00094239602 0.0004997761 0.002897378 -9.2901666 0 1330600 -9.2901666 -9.2901666 0.0031414357 0.0058066579 0.0070881654 -0.0034705164 -9.2901666 0 1330700 -9.2901666 -9.2901666 -0.00045466023 -0.0005446926 0.00010871983 -0.00092800793 -9.2901666 0 1330800 -9.2901666 -9.2901666 3.4060543e-07 1.5124181e-05 -1.5085867e-05 9.8350212e-07 -9.2901666 0 1330900 -9.2901666 -9.2901666 2.2909778e-06 -5.5253692e-07 4.9971431e-06 2.4283272e-06 -9.2901666 0 1331000 -9.2901666 -9.2901666 -2.554628e-07 -3.9308873e-07 -2.0702422e-07 -1.6627544e-07 -9.2901666 0 1331081 -9.2901666 -9.2901666 -4.7484899e-09 -1.8897481e-09 2.6901577e-09 -1.5045879e-08 -9.2901666 0 Loop time of 2.34137 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2900047276 -9.29016663411 -9.29016663411 Force two-norm initial, final = 0.047411 4.28329e-11 Force max component initial, final = 0.0426721 3.98312e-11 Final line search alpha, max atom move = 1 3.98312e-11 Iterations, force evaluations = 1045 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2146 | 2.2146 | 2.2146 | 0.0 | 94.58 Neigh | 0.0062885 | 0.0062885 | 0.0062885 | 0.0 | 0.27 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 1.20 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.04 Other | | 0.09113 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331081 -9.2914382 -9.2914382 -2.3113625 4.8049007 -4.6301376 -7.1088505 -9.2914382 0 1331100 -9.2914664 -9.2914664 0.63438907 0.74084834 1.0432612 0.11905771 -9.2914664 0 1331200 -9.2914712 -9.2914712 0.21655457 0.24261485 0.25323649 0.15381237 -9.2914712 0 1331300 -9.2914714 -9.2914714 0.058409081 0.1145596 0.030098118 0.030569526 -9.2914714 0 1331400 -9.2914715 -9.2914715 0.018130453 0.0073823601 0.044713277 0.0022957213 -9.2914715 0 1331500 -9.2914716 -9.2914716 0.016913643 0.0098646182 0.03570219 0.0051741209 -9.2914716 0 1331600 -9.2914716 -9.2914716 0.00015645901 0.00030995738 -0.0001356111 0.00029503077 -9.2914716 0 1331695 -9.2914716 -9.2914716 0.00078439303 0.001016705 0.00027031056 0.0010661635 -9.2914716 0 Loop time of 2.20651 on 1 procs for 614 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29143815758 -9.29147155239 -9.29147155239 Force two-norm initial, final = 0.026151 3.98222e-06 Force max component initial, final = 0.0188139 2.82172e-06 Final line search alpha, max atom move = 1 2.82172e-06 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0788 | 2.0788 | 2.0788 | 0.0 | 94.21 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.08 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 0.75 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.03 Other | | 0.1087 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331695 -9.290396 -9.290396 2.1130477 4.6879315 -3.9040389 5.5552504 -9.290396 0 1331700 -9.2904084 -9.2904084 -0.61983828 2.8063324 -3.1124729 -1.5533743 -9.2904084 0 1331800 -9.2904143 -9.2904143 0.025755073 -0.0064750744 0.019532058 0.064208235 -9.2904143 0 1331900 -9.2904143 -9.2904143 0.0053054481 0.0011359808 0.013567749 0.0012126146 -9.2904143 0 1332000 -9.2904143 -9.2904143 0.00046098385 0.0010220246 0.00012777827 0.00023314866 -9.2904143 0 1332033 -9.2904143 -9.2904143 1.1891708e-05 -6.0197287e-05 0.00015334312 -5.7470707e-05 -9.2904143 0 Loop time of 1.35054 on 1 procs for 338 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 = -9.29039596352 -9.29041430128 -9.29041430128 Force two-norm initial, final = 0.0220861 4.87107e-07 Force max component initial, final = 0.0147006 4.05858e-07 Final line search alpha, max atom move = 1 4.05858e-07 Iterations, force evaluations = 338 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.254 | 1.254 | 1.254 | 0.0 | 92.85 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.08 Comm | 0.0093248 | 0.0093248 | 0.0093248 | 0.0 | 0.69 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.03 Other | | 0.08571 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332033 -9.2867883 -9.2867883 7.2167947 2.875205 -1.447135 20.222314 -9.2867883 0 1332100 -9.2869931 -9.2869931 -0.29933652 0.12082422 -0.55703962 -0.46179416 -9.2869931 0 1332200 -9.2869958 -9.2869958 -0.043889143 -0.30844418 0.16126285 0.015513902 -9.2869958 0 1332300 -9.2869965 -9.2869965 -0.0889208 0.034935862 -0.17639576 -0.12530251 -9.2869965 0 1332400 -9.2869974 -9.2869974 -0.29073594 -0.34996231 -0.3460186 -0.1762269 -9.2869974 0 1332500 -9.2869975 -9.2869975 -0.0047727913 -0.0017351092 -0.0073692021 -0.0052140626 -9.2869975 0 1332600 -9.2869975 -9.2869975 0.0054919383 0.006005275 0.0044830789 0.0059874611 -9.2869975 0 1332617 -9.2869975 -9.2869975 -0.00078231788 0.00015753265 -0.0010837624 -0.0014207239 -9.2869975 0 Loop time of 1.45701 on 1 procs for 584 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28678827629 -9.28699754222 -9.28699754222 Force two-norm initial, final = 0.0554424 4.9097e-06 Force max component initial, final = 0.0535174 3.75965e-06 Final line search alpha, max atom move = 1 3.75965e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 90.73 Neigh | 0.0081592 | 0.0081592 | 0.0081592 | 0.0 | 0.56 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 1.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.1104 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1332617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332617 -9.2812806 -9.2812806 10.828243 2.2932065 -1.0363535 31.227877 -9.2812806 0 1332700 -9.2817655 -9.2817655 -0.65215364 -0.71579845 0.40366687 -1.6443293 -9.2817655 0 1332800 -9.2817691 -9.2817691 -0.43013583 -0.89670433 0.24422393 -0.63792709 -9.2817691 0 1332900 -9.2817706 -9.2817706 -0.13556134 0.039135386 -0.27054431 -0.1752751 -9.2817706 0 1333000 -9.2817713 -9.2817713 -0.032560609 -0.11893103 0.13030866 -0.10905946 -9.2817713 0 1333100 -9.2817713 -9.2817713 0.010244326 0.022965576 -0.024997453 0.032764853 -9.2817713 0 1333200 -9.2817713 -9.2817713 -0.0053185016 -0.0067371988 0.014842149 -0.024060454 -9.2817713 0 1333300 -9.2817713 -9.2817713 0.0020321604 -0.0018373592 -0.003631651 0.011565491 -9.2817713 0 1333400 -9.2817713 -9.2817713 -0.00072503167 -0.00092255734 -0.00049645387 -0.00075608379 -9.2817713 0 1333500 -9.2817713 -9.2817713 2.894091e-06 4.1476796e-05 -8.7339049e-05 5.4544526e-05 -9.2817713 0 1333600 -9.2817713 -9.2817713 2.5670913e-05 2.7996917e-05 2.1676469e-05 2.7339353e-05 -9.2817713 0 1333674 -9.2817713 -9.2817713 -6.3348087e-11 1.5597941e-10 2.9201869e-11 -3.7522554e-10 -9.2817713 0 Loop time of 2.52173 on 1 procs for 1057 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28128059287 -9.2817713482 -9.2817713482 Force two-norm initial, final = 0.0849687 6.94985e-10 Force max component initial, final = 0.0826644 1.55849e-10 Final line search alpha, max atom move = 0.5 7.79246e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 94.71 Neigh | 0.01024 | 0.01024 | 0.01024 | 0.0 | 0.41 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 1.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.04 Other | | 0.0926 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1333674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333674 -9.2748709 -9.2748709 13.433763 1.6281959 0.063418852 38.609673 -9.2748709 0 1333700 -9.2755319 -9.2755319 -0.48598179 -0.49633516 -0.27922205 -0.68238815 -9.2755319 0 1333800 -9.2755865 -9.2755865 -0.026904372 0.00026982614 -0.025797024 -0.055185918 -9.2755865 0 1333900 -9.2755874 -9.2755874 0.0058716842 0.013172972 0.0033116812 0.0011303996 -9.2755874 0 1334000 -9.2755874 -9.2755874 -0.0084224373 -0.005242457 -0.016771454 -0.0032534013 -9.2755874 0 1334100 -9.2755874 -9.2755874 -0.00025415256 0.0072162464 -0.0014111575 -0.0065675466 -9.2755874 0 1334200 -9.2755874 -9.2755874 0.00012272083 -4.0440799e-05 0.00064873633 -0.00024013305 -9.2755874 0 1334300 -9.2755874 -9.2755874 0.00019226674 0.001142348 -0.00029990682 -0.00026564099 -9.2755874 0 1334380 -9.2755874 -9.2755874 -4.5244596e-07 -1.5607238e-07 -4.7899268e-07 -7.2227282e-07 -9.2755874 0 Loop time of 1.56987 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 = -9.27487094023 -9.27558737392 -9.27558737392 Force two-norm initial, final = 0.104797 6.80779e-08 Force max component initial, final = 0.102245 1.35228e-08 Final line search alpha, max atom move = 0.5 6.76142e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 94.13 Neigh | 0.011385 | 0.011385 | 0.011385 | 0.0 | 0.73 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 1.25 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.06029 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1334380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334380 -9.2684202 -9.2684202 13.765268 -0.4035701 0.63151726 41.067856 -9.2684202 0 1334400 -9.2691256 -9.2691256 -11.08649 -20.975169 -9.1145643 -3.169737 -9.2691256 0 1334500 -9.2692033 -9.2692033 0.048514684 0.05141591 -0.0052268308 0.099354971 -9.2692033 0 1334600 -9.269207 -9.269207 0.0029099267 0.0031103262 0.0045018151 0.0011176389 -9.269207 0 1334700 -9.269207 -9.269207 0.016351798 0.0025247805 0.022637288 0.023893326 -9.269207 0 1334800 -9.269207 -9.269207 -0.0014391571 -0.0017103012 -0.0016670333 -0.0009401367 -9.269207 0 1334900 -9.269207 -9.269207 -0.0010483923 -0.00064722541 -0.0023620735 -0.00013587798 -9.269207 0 1335000 -9.269207 -9.269207 -0.0008179881 -0.0027002981 -0.0016588702 0.001905204 -9.269207 0 1335100 -9.269207 -9.269207 -3.0908344e-05 -1.5839219e-05 -3.3144694e-05 -4.3741118e-05 -9.269207 0 1335133 -9.269207 -9.269207 -8.6478601e-05 6.2926632e-05 -6.254369e-05 -0.00025981874 -9.269207 0 Loop time of 1.82899 on 1 procs for 753 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26842020971 -9.26920701277 -9.26920701277 Force two-norm initial, final = 0.111371 7.47671e-07 Force max component initial, final = 0.108808 6.88336e-07 Final line search alpha, max atom move = 1 6.88336e-07 Iterations, force evaluations = 753 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7294 | 1.7294 | 1.7294 | 0.0 | 94.55 Neigh | 0.012238 | 0.012238 | 0.012238 | 0.0 | 0.67 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 1.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.04 Other | | 0.06534 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1335133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335133 -9.2624098 -9.2624098 13.858624 -0.23165358 1.4441241 40.363402 -9.2624098 0 1335200 -9.2631393 -9.2631393 -1.1505506 -0.26284169 -0.32241844 -2.8663918 -9.2631393 0 1335300 -9.2631539 -9.2631539 -0.066632051 -0.30994445 -0.027367178 0.13741547 -9.2631539 0 1335400 -9.2631552 -9.2631552 0.073504323 0.20718138 -0.0533403 0.066671894 -9.2631552 0 1335500 -9.263157 -9.263157 0.045280226 -0.064090872 0.11829078 0.081640769 -9.263157 0 1335600 -9.2631573 -9.2631573 0.0058081352 -0.014560695 0.067041712 -0.035056612 -9.2631573 0 1335700 -9.2631573 -9.2631573 0.003854701 -0.007676286 -0.0070695611 0.02630995 -9.2631573 0 1335800 -9.2631574 -9.2631574 0.016509198 -0.013366741 0.017004087 0.045890248 -9.2631574 0 1335900 -9.2631574 -9.2631574 -0.0012452483 -0.0040392223 0.0039653053 -0.0036618278 -9.2631574 0 1336000 -9.2631574 -9.2631574 -0.00034467293 -0.0015665922 -0.0012784471 0.0018110205 -9.2631574 0 1336100 -9.2631574 -9.2631574 0.0002044715 0.00051141557 3.8666323e-05 6.3332609e-05 -9.2631574 0 1336144 -9.2631574 -9.2631574 -0.00021117409 -2.2763083e-05 -0.00032206301 -0.00028869617 -9.2631574 0 Loop time of 2.67035 on 1 procs for 1011 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26240975142 -9.26315737243 -9.26315737243 Force two-norm initial, final = 0.109495 1.16552e-06 Force max component initial, final = 0.106997 8.54146e-07 Final line search alpha, max atom move = 1 8.54146e-07 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5143 | 2.5143 | 2.5143 | 0.0 | 94.16 Neigh | 0.01099 | 0.01099 | 0.01099 | 0.0 | 0.41 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 1.07 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.04 Other | | 0.1152 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1336144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336144 -9.2570787 -9.2570787 12.318409 -2.0713939 1.3345097 37.69211 -9.2570787 0 1336200 -9.2576889 -9.2576889 -0.243622 -0.27209964 -0.95098626 0.49221988 -9.2576889 0 1336300 -9.2577133 -9.2577133 0.045581878 0.10405444 -0.02567565 0.058366844 -9.2577133 0 1336400 -9.2577135 -9.2577135 0.021506614 -0.0078448566 0.040385852 0.031978845 -9.2577135 0 1336500 -9.2577135 -9.2577135 -0.020252336 -0.043279997 0.10675424 -0.12423126 -9.2577135 0 1336600 -9.2577135 -9.2577135 0.0079153962 0.010317499 0.0063407572 0.0070879326 -9.2577135 0 1336700 -9.2577135 -9.2577135 -0.0027353121 0.0028787593 -0.001684401 -0.0094002947 -9.2577135 0 1336800 -9.2577135 -9.2577135 -0.0011265596 -0.00064285878 -0.0022494588 -0.00048736114 -9.2577135 0 1336900 -9.2577135 -9.2577135 -0.0002002578 -0.00013753959 -2.989618e-05 -0.00043333764 -9.2577135 0 1336903 -9.2577135 -9.2577135 -5.9924333e-05 -0.00014103976 -1.1677147e-05 -2.7056088e-05 -9.2577135 0 Loop time of 2.05577 on 1 procs for 759 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25707869981 -9.25771353732 -9.25771353732 Force two-norm initial, final = 0.102308 4.3752e-07 Force max component initial, final = 0.0999699 3.74298e-07 Final line search alpha, max atom move = 1 3.74298e-07 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9438 | 1.9438 | 1.9438 | 0.0 | 94.55 Neigh | 0.0091085 | 0.0091085 | 0.0091085 | 0.0 | 0.44 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 1.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.04 Other | | 0.08123 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1336903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336903 -9.2525336 -9.2525336 10.419452 -2.1202656 0.91976098 32.458861 -9.2525336 0 1337000 -9.2530092 -9.2530092 0.1556473 1.0917647 0.040346648 -0.66516944 -9.2530092 0 1337100 -9.2530168 -9.2530168 -0.020247937 -0.056018453 0.013278789 -0.018004147 -9.2530168 0 1337200 -9.2530169 -9.2530169 0.012929931 0.0095584987 0.017805821 0.011425472 -9.2530169 0 1337300 -9.2530169 -9.2530169 -0.0023245857 -0.0017082634 -0.0014659795 -0.0037995141 -9.2530169 0 1337400 -9.2530169 -9.2530169 -3.1761245e-05 -0.00011764678 3.2948831e-05 -1.0585784e-05 -9.2530169 0 1337500 -9.2530169 -9.2530169 9.3157529e-07 6.0706255e-06 -2.5100744e-06 -7.6582529e-07 -9.2530169 0 1337600 -9.2530169 -9.2530169 8.4687047e-08 -6.8092494e-08 1.726048e-07 1.4954883e-07 -9.2530169 0 1337620 -9.2530169 -9.2530169 7.0767178e-07 6.8886673e-07 8.1804533e-07 6.1610327e-07 -9.2530169 0 Loop time of 1.56026 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 = -9.25253359105 -9.25301688823 -9.25301688823 Force two-norm initial, final = 0.0882002 3.30447e-09 Force max component initial, final = 0.0861331 2.17163e-09 Final line search alpha, max atom move = 1 2.17163e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 94.58 Neigh | 0.004503 | 0.004503 | 0.004503 | 0.0 | 0.29 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 1.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.04 Other | | 0.06017 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1337620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337620 -9.2487081 -9.2487081 8.7717786 -2.0884807 0.81805763 27.585759 -9.2487081 0 1337700 -9.249056 -9.249056 -1.0698837 -0.8681487 -0.70256531 -1.6389372 -9.249056 0 1337800 -9.2490593 -9.2490593 -0.043450652 -0.073771167 -0.020029931 -0.03655086 -9.2490593 0 1337900 -9.2490594 -9.2490594 0.0027875951 -0.10201709 -0.038386104 0.14876598 -9.2490594 0 1338000 -9.2490595 -9.2490595 -0.00086320128 0.0021297758 -0.0027945402 -0.0019248395 -9.2490595 0 1338100 -9.2490595 -9.2490595 0.0022490018 0.0043538056 0.0043747664 -0.0019815665 -9.2490595 0 1338200 -9.2490595 -9.2490595 0.00091773032 0.0012028784 0.0002334821 0.0013168305 -9.2490595 0 1338300 -9.2490595 -9.2490595 6.6216502e-05 -0.00012752007 -0.00025323715 0.00057940673 -9.2490595 0 1338326 -9.2490595 -9.2490595 3.8877543e-08 4.3150915e-07 -6.1275252e-07 2.97876e-07 -9.2490595 0 Loop time of 1.49918 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 = -9.24870806104 -9.24905945351 -9.24905945351 Force two-norm initial, final = 0.0750107 1.51911e-07 Force max component initial, final = 0.0732343 3.20707e-08 Final line search alpha, max atom move = 0.5 1.60354e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 94.43 Neigh | 0.0056541 | 0.0056541 | 0.0056541 | 0.0 | 0.38 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 1.24 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.04 Other | | 0.05848 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338326 -9.245617 -9.245617 6.4779618 -2.4121839 0.26336171 21.582708 -9.245617 0 1338400 -9.2458411 -9.2458411 0.076560009 0.99339944 -0.42393103 -0.33978838 -9.2458411 0 1338500 -9.2458431 -9.2458431 0.020782262 0.01827254 0.019388154 0.024686092 -9.2458431 0 1338600 -9.2458431 -9.2458431 0.0030235201 0.0073122842 -0.0048449091 0.0066031851 -9.2458431 0 1338700 -9.2458431 -9.2458431 0.003131834 -0.0052176054 0.013266809 0.0013462987 -9.2458431 0 1338800 -9.2458431 -9.2458431 0.0015121841 0.0012643937 0.0017816946 0.0014904641 -9.2458431 0 1338900 -9.2458431 -9.2458431 0.0016739082 0.0023389547 0.00053066578 0.0021521042 -9.2458431 0 1339000 -9.2458431 -9.2458431 2.6810485e-05 0.00036282633 -0.00059372304 0.00031132816 -9.2458431 0 1339028 -9.2458431 -9.2458431 -4.8426561e-05 -0.00018026679 9.8598964e-05 -6.3611858e-05 -9.2458431 0 Loop time of 1.49545 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24561701511 -9.24584312397 -9.24584312397 Force two-norm initial, final = 0.0589312 6.03532e-07 Force max component initial, final = 0.0573196 4.78918e-07 Final line search alpha, max atom move = 1 4.78918e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 94.34 Neigh | 0.0085807 | 0.0085807 | 0.0085807 | 0.0 | 0.57 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.24 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.05669 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 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 : 1339028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339028 -9.2432254 -9.2432254 5.4801266 -1.5727705 0.51340141 17.499749 -9.2432254 0 1339100 -9.2433683 -9.2433683 -0.043794504 0.0077831729 -0.077871586 -0.0612951 -9.2433683 0 1339200 -9.24337 -9.24337 0.0099807633 0.013919648 -0.05982768 0.075850322 -9.24337 0 1339300 -9.24337 -9.24337 -0.0060022904 -0.0073772181 -0.0073610357 -0.0032686172 -9.24337 0 1339400 -9.24337 -9.24337 -0.0017649943 -0.0022719912 -0.0025516672 -0.0004713245 -9.24337 0 1339500 -9.24337 -9.24337 -0.0005029488 -0.00059607725 -5.9115348e-05 -0.0008536538 -9.24337 0 1339600 -9.24337 -9.24337 1.4758625e-05 0.00033116866 1.4826236e-05 -0.00030171902 -9.24337 0 1339700 -9.24337 -9.24337 9.0616478e-05 9.5255223e-05 0.000158966 1.7628215e-05 -9.24337 0 1339734 -9.24337 -9.24337 -6.1015097e-08 4.2905974e-07 9.6559849e-07 -1.5777035e-06 -9.24337 0 Loop time of 1.54557 on 1 procs for 706 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24322540032 -9.24337004092 -9.24337004092 Force two-norm initial, final = 0.0476399 5.84334e-08 Force max component initial, final = 0.04649 1.12172e-08 Final line search alpha, max atom move = 0.5 5.60859e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 94.83 Neigh | 0.0041196 | 0.0041196 | 0.0041196 | 0.0 | 0.27 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 1.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.05 Other | | 0.05678 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1339734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339734 -9.2415156 -9.2415156 3.9179923 -1.1767024 0.36309284 12.567587 -9.2415156 0 1339800 -9.2415884 -9.2415884 0.61989091 0.59820786 0.11257335 1.1488915 -9.2415884 0 1339900 -9.2415905 -9.2415905 0.045262449 0.16056085 0.0042250357 -0.028998537 -9.2415905 0 1340000 -9.241591 -9.241591 -0.016381909 -0.12255401 0.0045390781 0.068869204 -9.241591 0 1340100 -9.2415913 -9.2415913 -0.11833612 -0.1759567 -0.016124354 -0.16292731 -9.2415913 0 1340200 -9.2415914 -9.2415914 0.047159662 0.034955722 0.032063542 0.074459722 -9.2415914 0 1340300 -9.2415914 -9.2415914 -0.01155872 -0.0015487597 -0.017368763 -0.015758638 -9.2415914 0 1340400 -9.2415914 -9.2415914 0.0045297437 0.0032521216 0.0029105903 0.0074265193 -9.2415914 0 1340500 -9.2415914 -9.2415914 0.0018745728 0.0013458243 0.00073899675 0.0035388975 -9.2415914 0 1340600 -9.2415914 -9.2415914 -7.0318015e-05 -6.9303388e-05 -0.00012443485 -1.7215807e-05 -9.2415914 0 1340700 -9.2415914 -9.2415914 -3.4124854e-07 5.1140587e-06 2.1375665e-07 -6.351561e-06 -9.2415914 0 1340800 -9.2415914 -9.2415914 1.8794764e-08 3.4930512e-08 -3.3214999e-08 5.4668779e-08 -9.2415914 0 1340804 -9.2415914 -9.2415914 3.0860796e-09 -3.3665125e-09 -2.3892039e-09 1.5013955e-08 -9.2415914 0 Loop time of 2.35992 on 1 procs for 1070 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 = -9.24151564817 -9.24159135934 -9.24159135934 Force two-norm initial, final = 0.0342243 9.15025e-11 Force max component initial, final = 0.0333957 3.98965e-11 Final line search alpha, max atom move = 0.5 1.99482e-11 Iterations, force evaluations = 1070 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2281 | 2.2281 | 2.2281 | 0.0 | 94.41 Neigh | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.11 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 1.17 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.04 Other | | 0.1004 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340804 -9.240455 -9.240455 2.418976 -0.73981829 0.21533524 7.781411 -9.240455 0 1340900 -9.2404844 -9.2404844 -0.10954043 -0.055777328 -0.14848627 -0.12435769 -9.2404844 0 1341000 -9.2404845 -9.2404845 0.005254261 0.027235649 -0.00091385726 -0.010559009 -9.2404845 0 1341100 -9.2404845 -9.2404845 0.0098475831 0.011556821 -0.0014373255 0.019423253 -9.2404845 0 1341160 -9.2404845 -9.2404845 0.00013994265 0.00014305631 0.00013688231 0.00013988932 -9.2404845 0 Loop time of 0.729405 on 1 procs for 356 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24045498867 -9.24048448913 -9.24048448913 Force two-norm initial, final = 0.021193 9.58794e-07 Force max component initial, final = 0.0206813 3.80261e-07 Final line search alpha, max atom move = 0.5 1.90131e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68933 | 0.68933 | 0.68933 | 0.0 | 94.51 Neigh | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.30 Comm | 0.0090094 | 0.0090094 | 0.0090094 | 0.0 | 1.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.04 Other | | 0.02847 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341160 -9.2400289 -9.2400289 0.97636406 -0.2866933 0.071881935 3.1439035 -9.2400289 0 1341200 -9.2400335 -9.2400335 0.024002364 0.01645119 0.04452563 0.011030271 -9.2400335 0 1341300 -9.2400337 -9.2400337 0.018058699 0.015872526 0.035849911 0.002453661 -9.2400337 0 1341400 -9.2400337 -9.2400337 0.012228177 -0.021646765 0.060187845 -0.0018565505 -9.2400337 0 1341500 -9.2400337 -9.2400337 0.030678532 0.021508377 0.015797709 0.054729509 -9.2400337 0 1341600 -9.2400338 -9.2400338 0.015533213 0.035395014 -0.0046909413 0.015895567 -9.2400338 0 1341700 -9.2400338 -9.2400338 0.0012558603 -0.0011068859 0.0038318812 0.0010425857 -9.2400338 0 1341800 -9.2400338 -9.2400338 -0.00070087253 -0.00088517747 -0.00041135688 -0.00080608324 -9.2400338 0 1341900 -9.2400338 -9.2400338 -8.5531715e-05 -0.00051847251 -0.00040153005 0.00066340741 -9.2400338 0 1342000 -9.2400338 -9.2400338 -0.00037823067 0.00030190785 -0.00061487125 -0.00082172861 -9.2400338 0 1342100 -9.2400338 -9.2400338 0.00019692437 0.00029192374 6.7035316e-05 0.00023181405 -9.2400338 0 1342200 -9.2400338 -9.2400338 -3.3651035e-05 -1.727015e-05 -6.0662253e-05 -2.3020701e-05 -9.2400338 0 1342300 -9.2400338 -9.2400338 7.8798211e-06 1.2767285e-05 1.4568348e-05 -3.6961695e-06 -9.2400338 0 1342355 -9.2400338 -9.2400338 -2.8605812e-06 -2.4419116e-06 -4.7212458e-06 -1.4185863e-06 -9.2400338 0 Loop time of 2.47058 on 1 procs for 1195 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24002886995 -9.24003377146 -9.24003377146 Force two-norm initial, final = 0.00855894 1.53641e-08 Force max component initial, final = 0.00835681 1.25501e-08 Final line search alpha, max atom move = 1 1.25501e-08 Iterations, force evaluations = 1195 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3286 | 2.3286 | 2.3286 | 0.0 | 94.25 Neigh | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.06 Comm | 0.045837 | 0.045837 | 0.045837 | 0.0 | 1.86 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.09337 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342355 -9.2402315 -9.2402315 -0.42114062 0.16239628 -0.06750151 -1.3583166 -9.2402315 0 1342400 -9.2402324 -9.2402324 0.0041925331 -0.00061041703 0.0058918362 0.00729618 -9.2402324 0 1342500 -9.2402324 -9.2402324 0.0002071226 -9.278236e-05 -0.00027383214 0.0009879823 -9.2402324 0 1342600 -9.2402324 -9.2402324 3.7478411e-05 -1.6101128e-05 1.6068011e-05 0.00011246835 -9.2402324 0 1342700 -9.2402324 -9.2402324 -8.3001842e-06 3.9967957e-06 4.5829794e-06 -3.3480328e-05 -9.2402324 0 1342715 -9.2402324 -9.2402324 -1.6718608e-08 8.1140923e-07 -2.0805686e-07 -6.5350819e-07 -9.2402324 0 Loop time of 0.761774 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 = -9.24023150058 -9.24023242783 -9.24023242783 Force two-norm initial, final = 0.00371124 7.42024e-09 Force max component initial, final = 0.00361072 2.15686e-09 Final line search alpha, max atom move = 0.5 1.07843e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72236 | 0.72236 | 0.72236 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009238 | 0.009238 | 0.009238 | 0.0 | 1.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.04 Other | | 0.02977 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342715 -9.2410663 -9.2410663 -1.7849884 0.59090526 -0.20275387 -5.7431166 -9.2410663 0 1342800 -9.2410832 -9.2410832 -0.0044239259 0.063534138 0.0045478648 -0.081353781 -9.2410832 0 1342900 -9.2410832 -9.2410832 -0.0014044166 0.00033173746 0.0072658878 -0.011810875 -9.2410832 0 1343000 -9.2410832 -9.2410832 5.1794427e-05 0.00020597226 8.4117249e-05 -0.00013470622 -9.2410832 0 1343011 -9.2410832 -9.2410832 0.00011734543 0.00039629888 0.00019595778 -0.00024022036 -9.2410832 0 Loop time of 0.625828 on 1 procs for 296 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24106629719 -9.2410832322 -9.2410832322 Force two-norm initial, final = 0.0156563 1.48889e-06 Force max component initial, final = 0.0152662 1.05333e-06 Final line search alpha, max atom move = 1 1.05333e-06 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59251 | 0.59251 | 0.59251 | 0.0 | 94.68 Neigh | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.17 Comm | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 1.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.04 Other | | 0.02421 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343011 -9.2425456 -9.2425456 -3.1260204 0.98307569 -0.33399275 -10.027144 -9.2425456 0 1343100 -9.2425976 -9.2425976 0.020785464 -0.095454334 0.3294066 -0.17159588 -9.2425976 0 1343200 -9.2425981 -9.2425981 0.0072888432 -0.020109214 0.078702943 -0.0367272 -9.2425981 0 1343300 -9.2425982 -9.2425982 0.0054185729 -0.038837446 0.02907763 0.026015535 -9.2425982 0 1343400 -9.2425982 -9.2425982 -0.015703723 -0.021378481 -0.0048766859 -0.020856002 -9.2425982 0 1343449 -9.2425982 -9.2425982 0.00010322353 0.00020441033 4.8925196e-05 5.6335065e-05 -9.2425982 0 Loop time of 0.899467 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24254555925 -9.24259821759 -9.24259821759 Force two-norm initial, final = 0.0273206 7.02164e-07 Force max component initial, final = 0.0266515 5.43214e-07 Final line search alpha, max atom move = 1 5.43214e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84939 | 0.84939 | 0.84939 | 0.0 | 94.43 Neigh | 0.0037756 | 0.0037756 | 0.0037756 | 0.0 | 0.42 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 1.24 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.0347 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1343449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343449 -9.2446892 -9.2446892 -4.4522419 1.3211875 -0.4609783 -14.216935 -9.2446892 0 1343500 -9.2447935 -9.2447935 0.13076183 0.079729451 0.15465643 0.15789962 -9.2447935 0 1343600 -9.2447966 -9.2447966 0.044316462 0.098183 0.030271649 0.0044947376 -9.2447966 0 1343700 -9.244797 -9.244797 0.12558405 0.052593428 0.24227552 0.081883194 -9.244797 0 1343800 -9.2447972 -9.2447972 -0.0098024324 -0.013383033 -0.022389781 0.0063655171 -9.2447972 0 1343900 -9.2447973 -9.2447973 -0.0004153876 -0.00026798039 -0.0007347542 -0.00024342822 -9.2447973 0 1343978 -9.2447973 -9.2447973 6.9831014e-05 0.00054189587 -8.4083376e-05 -0.00024831946 -9.2447973 0 Loop time of 1.12445 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 = -9.24468922179 -9.24479728335 -9.24479728335 Force two-norm initial, final = 0.0387174 1.61481e-06 Force max component initial, final = 0.0377816 1.43973e-06 Final line search alpha, max atom move = 1 1.43973e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 94.33 Neigh | 0.0046189 | 0.0046189 | 0.0046189 | 0.0 | 0.41 Comm | 0.015223 | 0.015223 | 0.015223 | 0.0 | 1.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.04 Other | | 0.04332 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343978 -9.2475221 -9.2475221 -5.7656499 1.5871859 -0.58069438 -18.303441 -9.2475221 0 1344000 -9.2476846 -9.2476846 0.38643224 0.59654061 0.13427813 0.42847797 -9.2476846 0 1344100 -9.2477044 -9.2477044 -0.1441699 -0.17784366 -0.14927159 -0.10539447 -9.2477044 0 1344200 -9.2477048 -9.2477048 0.12938671 0.094645186 0.10886351 0.18465142 -9.2477048 0 1344300 -9.247705 -9.247705 -0.026481274 0.010373101 0.0017474558 -0.09156438 -9.247705 0 1344400 -9.2477051 -9.2477051 -0.014315831 0.019086535 -0.040840284 -0.021193744 -9.2477051 0 1344500 -9.2477051 -9.2477051 0.014366207 0.00042022724 0.017083692 0.025594703 -9.2477051 0 1344600 -9.2477051 -9.2477051 -0.0028815475 -0.0024464206 -0.0033532292 -0.0028449927 -9.2477051 0 1344700 -9.2477051 -9.2477051 -3.9783207e-05 -1.9081302e-05 -1.0551773e-05 -8.9716546e-05 -9.2477051 0 1344734 -9.2477051 -9.2477051 7.9957779e-05 0.00013020949 -4.8542134e-05 0.00015820598 -9.2477051 0 Loop time of 1.74887 on 1 procs for 756 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24752214773 -9.24770508236 -9.24770508236 Force two-norm initial, final = 0.0498184 6.72517e-07 Force max component initial, final = 0.0486303 4.20337e-07 Final line search alpha, max atom move = 0.5 2.10169e-07 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 94.56 Neigh | 0.006691 | 0.006691 | 0.006691 | 0.0 | 0.38 Comm | 0.02653 | 0.02653 | 0.02653 | 0.0 | 1.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.04 Other | | 0.06112 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1344734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344734 -9.2511014 -9.2511014 -6.4598528 2.5394834 -0.56035018 -21.358692 -9.2511014 0 1344800 -9.2513588 -9.2513588 -0.22066169 0.99025269 -0.28805435 -1.3641834 -9.2513588 0 1344900 -9.2513639 -9.2513639 0.38162939 0.52625248 0.1340801 0.48455559 -9.2513639 0 1345000 -9.2513649 -9.2513649 -0.21591568 -0.27036934 -0.12748018 -0.24989752 -9.2513649 0 1345100 -9.251366 -9.251366 -0.48584681 0.068217801 -0.76145989 -0.76429834 -9.251366 0 1345200 -9.2513663 -9.2513663 -0.0011970113 0.01661411 -0.0086184967 -0.011586647 -9.2513663 0 1345300 -9.2513663 -9.2513663 0.0018122529 0.018454353 -0.0035740094 -0.0094435849 -9.2513663 0 1345400 -9.2513663 -9.2513663 0.0019096972 0.0039866729 0.00080712152 0.00093529707 -9.2513663 0 1345500 -9.2513663 -9.2513663 -6.4775963e-05 1.3559761e-05 -0.00017842259 -2.9465058e-05 -9.2513663 0 1345600 -9.2513663 -9.2513663 -1.703419e-05 -8.7814348e-06 -2.5738342e-05 -1.6582794e-05 -9.2513663 0 1345700 -9.2513663 -9.2513663 -2.8443679e-06 -1.3976713e-06 -2.2298551e-06 -4.9055772e-06 -9.2513663 0 1345800 -9.2513663 -9.2513663 1.4936576e-07 1.011473e-06 -7.5364257e-07 1.9026681e-07 -9.2513663 0 1345808 -9.2513663 -9.2513663 -1.0176056e-09 -1.8021613e-07 1.9684535e-07 -1.968204e-08 -9.2513663 0 Loop time of 2.36013 on 1 procs for 1074 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25110141692 -9.2513662693 -9.2513662693 Force two-norm initial, final = 0.0583794 1.43557e-09 Force max component initial, final = 0.056731 5.22687e-10 Final line search alpha, max atom move = 0.5 2.61343e-10 Iterations, force evaluations = 1074 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2244 | 2.2244 | 2.2244 | 0.0 | 94.25 Neigh | 0.0057142 | 0.0057142 | 0.0057142 | 0.0 | 0.24 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 1.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.1016 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1345808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345808 -9.2553956 -9.2553956 -8.3154536 1.7683478 -0.77544869 -25.93926 -9.2553956 0 1345900 -9.2557731 -9.2557731 0.86716006 2.5410823 0.087008315 -0.026610421 -9.2557731 0 1346000 -9.2557795 -9.2557795 -0.004712033 -0.044883714 -0.0066536662 0.037401281 -9.2557795 0 1346100 -9.2557798 -9.2557798 0.020219002 0.019025674 0.023294722 0.018336609 -9.2557798 0 1346200 -9.2557798 -9.2557798 0.039026853 0.038355171 0.020248045 0.058477344 -9.2557798 0 1346298 -9.2557799 -9.2557799 -0.00012593078 -2.7595898e-05 -0.0018047051 0.0014545087 -9.2557799 0 Loop time of 1.04408 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25539559375 -9.25577985042 -9.25577985042 Force two-norm initial, final = 0.070498 6.502e-06 Force max component initial, final = 0.0688741 4.79006e-06 Final line search alpha, max atom move = 1 4.79006e-06 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97385 | 0.97385 | 0.97385 | 0.0 | 93.27 Neigh | 0.015583 | 0.015583 | 0.015583 | 0.0 | 1.49 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 1.33 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.04 Other | | 0.04029 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346298 -9.2604262 -9.2604262 -9.1603358 2.2342211 -0.61687463 -29.098354 -9.2604262 0 1346300 -9.2604501 -9.2604501 -3.0676236 -4.1566378 -4.1485455 -0.89768761 -9.2604501 0 1346400 -9.2609251 -9.2609251 -0.12393839 0.40318515 -0.43909706 -0.33590328 -9.2609251 0 1346500 -9.260928 -9.260928 -0.1636749 -0.38271604 -0.095735912 -0.012572755 -9.260928 0 1346600 -9.2609287 -9.2609287 0.12142421 0.27409383 0.086922379 0.0032564171 -9.2609287 0 1346700 -9.2609293 -9.2609293 0.0081141644 0.013306435 0.020959704 -0.0099236458 -9.2609293 0 1346800 -9.2609293 -9.2609293 -0.00068033544 0.004978277 0.00010880119 -0.0071280845 -9.2609293 0 1346900 -9.2609293 -9.2609293 -0.00024993594 -0.00011226194 -0.00015932788 -0.00047821801 -9.2609293 0 1346925 -9.2609293 -9.2609293 -2.1770586e-05 -3.0277076e-05 -0.00011244147 7.7406787e-05 -9.2609293 0 Loop time of 1.3079 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 = -9.26042616263 -9.26092932818 -9.26092932818 Force two-norm initial, final = 0.0791175 3.72106e-07 Force max component initial, final = 0.0772296 2.98299e-07 Final line search alpha, max atom move = 1 2.98299e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 94.03 Neigh | 0.009989 | 0.009989 | 0.009989 | 0.0 | 0.76 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 1.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.05077 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1346925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346925 -9.2661772 -9.2661772 -9.8671997 2.1890907 -0.7532134 -31.037476 -9.2661772 0 1347000 -9.2667682 -9.2667682 -0.078109028 -0.19812095 -0.40508792 0.36888179 -9.2667682 0 1347100 -9.2667781 -9.2667781 0.026930768 -0.10780564 -0.19940179 0.38799974 -9.2667781 0 1347200 -9.2667789 -9.2667789 -0.12086799 -0.18472367 -0.19037957 0.012499259 -9.2667789 0 1347300 -9.2667798 -9.2667798 -0.025182269 0.23121202 -0.043770479 -0.26298835 -9.2667798 0 1347400 -9.2667799 -9.2667799 -9.292477e-05 -0.0010404718 -0.010769201 0.011530899 -9.2667799 0 1347500 -9.2667799 -9.2667799 -0.00042937567 -0.0016494188 -0.00029226786 0.00065355966 -9.2667799 0 1347522 -9.2667799 -9.2667799 9.5024952e-05 0.00027808372 -0.00037619971 0.00038319084 -9.2667799 0 Loop time of 1.41163 on 1 procs for 597 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 = -9.26617723567 -9.26677993313 -9.26677993313 Force two-norm initial, final = 0.0844336 1.98928e-06 Force max component initial, final = 0.0823362 1.01655e-06 Final line search alpha, max atom move = 1 1.01655e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 94.53 Neigh | 0.01163 | 0.01163 | 0.01163 | 0.0 | 0.82 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 1.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.04 Other | | 0.04887 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1347522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347522 -9.2724597 -9.2724597 -10.822581 1.2379782 -1.1068492 -32.598872 -9.2724597 0 1347600 -9.2731215 -9.2731215 -0.31660366 -0.65927512 0.014107315 -0.30464317 -9.2731215 0 1347700 -9.2731299 -9.2731299 0.12457186 0.18302025 -0.23927941 0.42997473 -9.2731299 0 1347800 -9.2731308 -9.2731308 0.024095206 0.071042862 0.086731105 -0.08548835 -9.2731308 0 1347900 -9.2731312 -9.2731312 0.062392982 0.076753108 0.061937186 0.048488653 -9.2731312 0 1348000 -9.2731312 -9.2731312 -0.02083379 -0.018964883 -0.014986055 -0.02855043 -9.2731312 0 1348100 -9.2731312 -9.2731312 0.00054233978 0.00061498235 0.00069111771 0.00032091928 -9.2731312 0 1348138 -9.2731312 -9.2731312 0.00010481474 0.00010848334 0.0001293209 7.6639986e-05 -9.2731312 0 Loop time of 1.69329 on 1 procs for 616 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 = -9.27245974084 -9.27313123949 -9.27313123949 Force two-norm initial, final = 0.0885575 4.93422e-07 Force max component initial, final = 0.0864331 3.42723e-07 Final line search alpha, max atom move = 1 3.42723e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 94.34 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 1.02 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 1.14 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.05852 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1348138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348138 -9.2789132 -9.2789132 -11.443319 -1.0709649 -0.31738714 -32.941605 -9.2789132 0 1348200 -9.2795562 -9.2795562 -1.6150043 0.13628285 -1.5897026 -3.3915931 -9.2795562 0 1348300 -9.2795788 -9.2795788 -0.0069134396 -0.059468527 0.072553772 -0.033825564 -9.2795788 0 1348400 -9.279579 -9.279579 0.0084844148 0.010689839 0.022512095 -0.0077486895 -9.279579 0 1348500 -9.2795791 -9.2795791 -0.022578376 -0.028898164 -0.02191755 -0.016919414 -9.2795791 0 1348600 -9.2795791 -9.2795791 0.00023275547 0.00014662718 5.7993749e-05 0.00049364548 -9.2795791 0 1348700 -9.2795791 -9.2795791 -6.3053195e-05 -4.3562975e-05 -4.1337572e-05 -0.00010425904 -9.2795791 0 1348800 -9.2795791 -9.2795791 4.9621691e-06 5.5860065e-06 6.2004792e-06 3.1000216e-06 -9.2795791 0 1348844 -9.2795791 -9.2795791 -2.1048253e-10 1.4091131e-07 -1.5512998e-07 1.3587216e-08 -9.2795791 0 Loop time of 1.95559 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27891323445 -9.2795790623 -9.2795790623 Force two-norm initial, final = 0.0893526 5.98059e-09 Force max component initial, final = 0.087295 1.9434e-09 Final line search alpha, max atom move = 0.5 9.71702e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8441 | 1.8441 | 1.8441 | 0.0 | 94.30 Neigh | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.97 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 1.14 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.06931 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348844 -9.2848815 -9.2848815 -10.081859 -1.4946831 0.46590631 -29.216801 -9.2848815 0 1348900 -9.2853938 -9.2853938 0.25031894 -0.14214805 0.62700947 0.26609538 -9.2853938 0 1349000 -9.2854075 -9.2854075 0.029468607 0.15926881 0.0030180733 -0.073881066 -9.2854075 0 1349100 -9.2854077 -9.2854077 0.0089529477 -0.080531303 0.10190974 0.0054804104 -9.2854077 0 1349200 -9.2854077 -9.2854077 -0.03211829 -0.04276009 -0.030922529 -0.022672251 -9.2854077 0 1349300 -9.2854077 -9.2854077 0.0022196841 0.0018558708 0.0031047621 0.0016984193 -9.2854077 0 1349400 -9.2854077 -9.2854077 -2.7271593e-06 -3.0754603e-06 -1.6214906e-06 -3.4845269e-06 -9.2854077 0 1349414 -9.2854077 -9.2854077 -9.6759357e-06 -1.0320525e-05 -1.1984779e-05 -6.7225033e-06 -9.2854077 0 Loop time of 1.47777 on 1 procs for 570 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28488150351 -9.28540770284 -9.28540770284 Force two-norm initial, final = 0.0793272 4.56795e-08 Force max component initial, final = 0.0773845 3.173e-08 Final line search alpha, max atom move = 1 3.173e-08 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 94.23 Neigh | 0.012697 | 0.012697 | 0.012697 | 0.0 | 0.86 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 1.19 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.04 Other | | 0.05434 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 26 Dangerous builds = 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 : 1349414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349414 -9.2894628 -9.2894628 -7.3389525 -2.0709081 1.6783035 -21.624253 -9.2894628 0 1349500 -9.2897443 -9.2897443 0.36993689 0.71906512 0.76654272 -0.37579717 -9.2897443 0 1349600 -9.2897475 -9.2897475 -0.14081364 -0.30388929 -0.077452715 -0.041098904 -9.2897475 0 1349700 -9.2897477 -9.2897477 0.046357947 0.077704404 -0.026679122 0.08804856 -9.2897477 0 1349800 -9.2897478 -9.2897478 -0.015492852 0.062623066 -0.031514777 -0.077586844 -9.2897478 0 1349900 -9.2897478 -9.2897478 0.043499664 0.044402894 0.051243225 0.034852872 -9.2897478 0 1350000 -9.2897478 -9.2897478 -0.0015096735 -0.0074624237 0.00049269097 0.0024407124 -9.2897478 0 1350094 -9.2897478 -9.2897478 -1.1998571e-05 -0.00014648003 9.5593057e-05 1.4891263e-05 -9.2897478 0 Loop time of 2.23111 on 1 procs for 680 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28946276458 -9.28974781529 -9.28974781529 Force two-norm initial, final = 0.0590659 4.71613e-07 Force max component initial, final = 0.0572498 3.87666e-07 Final line search alpha, max atom move = 1 3.87666e-07 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0958 | 2.0958 | 2.0958 | 0.0 | 93.93 Neigh | 0.0072701 | 0.0072701 | 0.0072701 | 0.0 | 0.33 Comm | 0.019776 | 0.019776 | 0.019776 | 0.0 | 0.89 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.03 Other | | 0.1075 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1350094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350094 -9.2917852 -9.2917852 -3.8433414 -4.0106582 2.9871764 -10.506542 -9.2917852 0 1350100 -9.2918285 -9.2918285 -2.2824021 -3.170854 -1.5112542 -2.165098 -9.2918285 0 1350200 -9.2918504 -9.2918504 -0.0079694525 -0.011516196 0.074227507 -0.086619669 -9.2918504 0 1350300 -9.2918507 -9.2918507 -0.044884782 0.0042065984 -0.10607148 -0.032789467 -9.2918507 0 1350400 -9.2918508 -9.2918508 0.046505216 -0.00064731759 0.053207295 0.086955672 -9.2918508 0 1350500 -9.2918508 -9.2918508 -0.0093175775 -0.054200716 0.0088231975 0.017424786 -9.2918508 0 1350600 -9.2918508 -9.2918508 -4.1696269e-05 -0.00012121443 -2.5926115e-05 2.2051735e-05 -9.2918508 0 1350700 -9.2918508 -9.2918508 -4.3292479e-05 -5.1441668e-05 -8.0258317e-05 1.8225482e-06 -9.2918508 0 1350733 -9.2918508 -9.2918508 9.5641004e-07 2.5439331e-07 3.1009451e-06 -4.8610828e-07 -9.2918508 0 Loop time of 1.9956 on 1 procs for 639 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 = -9.29178517149 -9.29185081652 -9.29185081652 Force two-norm initial, final = 0.0314202 1.223e-08 Force max component initial, final = 0.0278075 8.20535e-09 Final line search alpha, max atom move = 1 8.20535e-09 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 95.32 Neigh | 0.0052764 | 0.0052764 | 0.0052764 | 0.0 | 0.26 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.07011 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1350733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350733 -9.2914391 -9.2914391 0.70013883 -4.8696114 4.4223585 2.5476694 -9.2914391 0 1350800 -9.2914444 -9.2914444 -0.0060032604 -0.094766801 0.10060654 -0.023849521 -9.2914444 0 1350900 -9.2914444 -9.2914444 0.00017536522 0.003240901 -0.0019977221 -0.00071708323 -9.2914444 0 1351000 -9.2914444 -9.2914444 8.2175604e-05 -6.5735597e-05 -0.00040642465 0.00071868706 -9.2914444 0 1351088 -9.2914444 -9.2914444 6.8081171e-08 1.3655099e-06 -1.3555431e-06 1.9427678e-07 -9.2914444 0 Loop time of 1.02703 on 1 procs for 355 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29143908486 -9.29144442577 -9.29144442577 Force two-norm initial, final = 0.01873 5.07876e-08 Force max component initial, final = 0.0128864 1.01944e-08 Final line search alpha, max atom move = 0.5 5.0972e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97558 | 0.97558 | 0.97558 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 2.09 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.03 Other | | 0.02959 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351088 -9.2888222 -9.2888222 4.8087636 -5.2646024 5.4577537 14.23314 -9.2888222 0 1351100 -9.2889118 -9.2889118 0.050858799 -0.36148106 -2.4699105 2.9839679 -9.2889118 0 1351200 -9.2889339 -9.2889339 -0.035256313 -0.12726356 0.090939108 -0.069444488 -9.2889339 0 1351300 -9.2889339 -9.2889339 0.027873971 0.014113532 0.028865939 0.040642441 -9.2889339 0 1351400 -9.2889339 -9.2889339 -0.0017241747 -0.00052463448 -0.0032477044 -0.0014001853 -9.2889339 0 1351500 -9.2889339 -9.2889339 -3.5803663e-05 -0.00013914431 7.5506713e-05 -4.3773395e-05 -9.2889339 0 1351600 -9.2889339 -9.2889339 -3.1371488e-07 -4.6155921e-06 -3.0665647e-06 6.7410121e-06 -9.2889339 0 Loop time of 1.36397 on 1 procs for 512 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28882221296 -9.28893394539 -9.28893394539 Force two-norm initial, final = 0.0435146 3.20037e-08 Force max component initial, final = 0.0376661 1.78382e-08 Final line search alpha, max atom move = 1 1.78382e-08 Iterations, force evaluations = 512 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 94.18 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.18 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 2.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.04633 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1351600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351600 -9.284857 -9.284857 7.8746355 -4.4127249 5.8601676 22.176464 -9.284857 0 1351700 -9.2851123 -9.2851123 0.21264631 0.12336675 0.14343191 0.37114026 -9.2851123 0 1351800 -9.2851135 -9.2851135 0.059557168 0.052172452 0.092952985 0.033546066 -9.2851135 0 1351900 -9.2851135 -9.2851135 0.042850557 0.058219831 0.011292674 0.059039165 -9.2851135 0 1352000 -9.2851135 -9.2851135 0.0066409737 0.010108861 0.0020346607 0.0077793995 -9.2851135 0 1352029 -9.2851135 -9.2851135 0.00015951619 0.00050266716 -7.8796655e-05 5.4678059e-05 -9.2851135 0 Loop time of 1.30042 on 1 procs for 429 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28485700341 -9.28511352059 -9.28511352059 Force two-norm initial, final = 0.0632075 1.70707e-06 Force max component initial, final = 0.0586973 1.33107e-06 Final line search alpha, max atom move = 1 1.33107e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 92.24 Neigh | 0.0040839 | 0.0040839 | 0.0040839 | 0.0 | 0.31 Comm | 0.01204 | 0.01204 | 0.01204 | 0.0 | 0.93 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.03 Other | | 0.0843 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352029 -9.2885488 -9.2885488 -6.5308823 -1.2721127 0.10536583 -18.4259 -9.2885488 0 1352100 -9.288749 -9.288749 0.17751338 0.39016385 0.15607128 -0.013694976 -9.288749 0 1352200 -9.288751 -9.288751 0.025490567 0.085928073 -0.045213791 0.035757418 -9.288751 0 1352300 -9.2887511 -9.2887511 0.0065349845 -0.0041152314 0.018345608 0.0053745773 -9.2887511 0 1352400 -9.2887511 -9.2887511 3.8123904e-05 7.570378e-05 -0.000146232 0.00018489993 -9.2887511 0 1352449 -9.2887511 -9.2887511 -0.00011982794 -4.3410767e-05 -0.00019019711 -0.00012587593 -9.2887511 0 Loop time of 0.955039 on 1 procs for 420 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28854881822 -9.28875110863 -9.28875110863 Force two-norm initial, final = 0.0500833 6.50157e-07 Force max component initial, final = 0.0487841 5.03405e-07 Final line search alpha, max atom move = 1 5.03405e-07 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89854 | 0.89854 | 0.89854 | 0.0 | 94.08 Neigh | 0.0078487 | 0.0078487 | 0.0078487 | 0.0 | 0.82 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.24 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.03638 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1352449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352449 -9.284449 -9.284449 8.0496842 -5.5872736 6.4902033 23.246123 -9.284449 0 1352500 -9.2847181 -9.2847181 -0.11644068 -0.15216843 -1.3119675 1.1148139 -9.2847181 0 1352600 -9.2847288 -9.2847288 0.015408787 0.016229293 0.028344685 0.0016523831 -9.2847288 0 1352700 -9.2847289 -9.2847289 -0.0013206788 -0.0026204529 -0.0017149279 0.00037334429 -9.2847289 0 1352800 -9.2847289 -9.2847289 -0.00037180955 -0.00030305149 -0.00033453213 -0.00047784502 -9.2847289 0 1352900 -9.2847289 -9.2847289 -0.0013703882 -0.00075380772 -0.0035805444 0.00022318757 -9.2847289 0 1353000 -9.2847289 -9.2847289 -6.7966875e-06 7.8210536e-06 -7.7414431e-06 -2.0469673e-05 -9.2847289 0 1353067 -9.2847289 -9.2847289 -9.4238228e-09 3.0232676e-07 8.2607091e-08 -4.1320532e-07 -9.2847289 0 Loop time of 1.5248 on 1 procs for 618 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28444901561 -9.28472886925 -9.28472886925 Force two-norm initial, final = 0.0670019 2.50728e-09 Force max component initial, final = 0.0615298 1.09364e-09 Final line search alpha, max atom move = 1 1.09364e-09 Iterations, force evaluations = 618 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4314 | 1.4314 | 1.4314 | 0.0 | 93.88 Neigh | 0.0077438 | 0.0077438 | 0.0077438 | 0.0 | 0.51 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 1.10 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.04 Other | | 0.06818 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1353067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353067 -9.2802947 -9.2802947 8.3715868 -4.9132214 5.8800672 24.147915 -9.2802947 0 1353100 -9.2805742 -9.2805742 -0.31818766 -0.37560529 -0.63825493 0.059297234 -9.2805742 0 1353200 -9.2805858 -9.2805858 0.43497249 0.56432204 0.080465334 0.66013008 -9.2805858 0 1353300 -9.2805877 -9.2805877 0.097261951 0.12993276 0.30526126 -0.14340817 -9.2805877 0 1353400 -9.280589 -9.280589 -0.21249225 -0.27990873 -0.40472002 0.047152005 -9.280589 0 1353500 -9.2805903 -9.2805903 0.017270672 -0.0050523502 0.012811453 0.044052913 -9.2805903 0 1353600 -9.2805903 -9.2805903 0.0019907923 0.0037098696 0.0029505316 -0.00068802421 -9.2805903 0 1353690 -9.2805903 -9.2805903 -2.3401381e-05 -4.7579526e-06 -2.6265604e-05 -3.9180587e-05 -9.2805903 0 Loop time of 1.39484 on 1 procs for 623 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28029472288 -9.28059025802 -9.28059025802 Force two-norm initial, final = 0.0685572 1.88681e-07 Force max component initial, final = 0.0639354 1.03731e-07 Final line search alpha, max atom move = 1 1.03731e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3035 | 1.3035 | 1.3035 | 0.0 | 93.45 Neigh | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 0.44 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 2.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.05174 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1353690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353690 -9.2765115 -9.2765115 7.7629632 -4.1326187 5.0110266 22.410482 -9.2765115 0 1353700 -9.2766964 -9.2766964 -7.6415471 -5.1157757 -18.098179 0.28931361 -9.2766964 0 1353800 -9.2767554 -9.2767554 -0.30524446 -0.45932258 -0.21761369 -0.2387971 -9.2767554 0 1353900 -9.2767607 -9.2767607 -0.20994833 -0.30962433 -0.26463404 -0.055586618 -9.2767607 0 1354000 -9.2767636 -9.2767636 0.055053058 0.055485463 0.074970872 0.03470284 -9.2767636 0 1354100 -9.2767637 -9.2767637 -0.0015202727 0.0021381519 -0.00080630503 -0.0058926649 -9.2767637 0 1354200 -9.2767637 -9.2767637 0.015987992 0.020436179 0.02507841 0.0024493865 -9.2767637 0 1354300 -9.2767637 -9.2767637 7.3933656e-06 -3.1869905e-05 -0.00010647726 0.00016052726 -9.2767637 0 1354400 -9.2767637 -9.2767637 7.3748254e-08 3.127634e-06 -1.6739216e-05 1.3832827e-05 -9.2767637 0 1354401 -9.2767637 -9.2767637 7.3748254e-08 3.127634e-06 -1.6739216e-05 1.3832827e-05 -9.2767637 0 Loop time of 1.53487 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27651151764 -9.27676370891 -9.27676370891 Force two-norm initial, final = 0.0631541 9.07983e-08 Force max component initial, final = 0.0593537 4.43442e-08 Final line search alpha, max atom move = 0.5 2.21721e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 94.64 Neigh | 0.0038617 | 0.0038617 | 0.0038617 | 0.0 | 0.25 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 1.22 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.05871 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354401 -9.2733272 -9.2733272 6.2839178 -3.8643 3.7465317 18.969522 -9.2733272 0 1354500 -9.2735075 -9.2735075 -0.025505385 -0.08956441 0.013057537 -9.2809664e-06 -9.2735075 0 1354600 -9.2735078 -9.2735078 -0.051098932 -0.096886026 0.0071897158 -0.063600487 -9.2735078 0 1354700 -9.2735078 -9.2735078 -2.4851745e-05 -0.00010560732 0.00013976234 -0.00010871025 -9.2735078 0 1354710 -9.2735078 -9.2735078 -4.7225864e-05 -0.00010274042 -0.00014225001 0.00010331284 -9.2735078 0 Loop time of 0.673993 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27332721319 -9.27350779137 -9.27350779137 Force two-norm initial, final = 0.0533693 7.30423e-07 Force max component initial, final = 0.0502552 3.76938e-07 Final line search alpha, max atom move = 1 3.76938e-07 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63331 | 0.63331 | 0.63331 | 0.0 | 93.96 Neigh | 0.0055847 | 0.0055847 | 0.0055847 | 0.0 | 0.83 Comm | 0.0085423 | 0.0085423 | 0.0085423 | 0.0 | 1.27 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.04 Other | | 0.0262 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354710 -9.2708372 -9.2708372 5.463536 -2.0999764 3.4473256 15.043259 -9.2708372 0 1354800 -9.2709511 -9.2709511 0.11070017 0.27449998 0.13617222 -0.078571693 -9.2709511 0 1354900 -9.2709512 -9.2709512 0.015008894 0.025153919 0.016048569 0.0038241946 -9.2709512 0 1355000 -9.2709512 -9.2709512 0.0011822205 0.00067403722 0.0013973787 0.0014752456 -9.2709512 0 1355080 -9.2709512 -9.2709512 1.5506884e-05 0.00030611078 0.00026275559 -0.00052234572 -9.2709512 0 Loop time of 0.843533 on 1 procs for 370 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2708371939 -9.27095121029 -9.27095121029 Force two-norm initial, final = 0.0421588 1.7651e-06 Force max component initial, final = 0.0398634 1.38417e-06 Final line search alpha, max atom move = 1 1.38417e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79537 | 0.79537 | 0.79537 | 0.0 | 94.29 Neigh | 0.0064902 | 0.0064902 | 0.0064902 | 0.0 | 0.77 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 1.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Other | | 0.03105 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355080 -9.2691069 -9.2691069 3.566964 -1.6989185 2.0493995 10.350411 -9.2691069 0 1355100 -9.2691548 -9.2691548 0.065830797 0.02947368 0.1993952 -0.031376489 -9.2691548 0 1355200 -9.2691613 -9.2691613 0.01948161 0.0068826121 0.065136565 -0.013574347 -9.2691613 0 1355300 -9.2691613 -9.2691613 0.0029630504 0.0095962383 0.0054186587 -0.0061257459 -9.2691613 0 1355400 -9.2691613 -9.2691613 1.6653654e-05 3.9764012e-05 3.6568928e-05 -2.6371977e-05 -9.2691613 0 1355447 -9.2691613 -9.2691613 -6.0788116e-06 -2.4419852e-05 1.5715597e-05 -9.5321799e-06 -9.2691613 0 Loop time of 1.61769 on 1 procs for 367 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26910687945 -9.26916129667 -9.26916129667 Force two-norm initial, final = 0.0289277 1.00015e-07 Force max component initial, final = 0.0274337 6.47359e-08 Final line search alpha, max atom move = 0.5 3.23679e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 93.09 Neigh | 0.0043654 | 0.0043654 | 0.0043654 | 0.0 | 0.27 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 0.65 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Other | | 0.09646 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355447 -9.2681558 -9.2681558 1.9411613 -0.74284207 0.94946089 5.6168652 -9.2681558 0 1355500 -9.268172 -9.268172 -0.4335577 -0.72002542 -0.074619346 -0.50602835 -9.268172 0 1355600 -9.2681724 -9.2681724 -0.029077673 -0.10761936 -0.076681067 0.097067403 -9.2681724 0 1355700 -9.2681725 -9.2681725 -0.0024666911 0.028108791 -0.01643199 -0.019076874 -9.2681725 0 1355800 -9.2681725 -9.2681725 0.00042072067 0.0097746308 -0.010255672 0.0017432036 -9.2681725 0 1355900 -9.2681725 -9.2681725 0.0013689962 0.00056320594 0.0024022724 0.0011415102 -9.2681725 0 1355999 -9.2681725 -9.2681725 -0.00050362813 -4.5457082e-05 -0.0010741901 -0.00039123719 -9.2681725 0 Loop time of 1.61735 on 1 procs for 552 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 = -9.26815576672 -9.2681724601 -9.2681724601 Force two-norm initial, final = 0.0155553 3.18364e-06 Force max component initial, final = 0.0148897 2.84782e-06 Final line search alpha, max atom move = 1 2.84782e-06 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5389 | 1.5389 | 1.5389 | 0.0 | 95.15 Neigh | 0.0035625 | 0.0035625 | 0.0035625 | 0.0 | 0.22 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 0.88 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.03 Other | | 0.06009 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355999 -9.2680037 -9.2680037 -0.30904151 -0.55052208 -0.37655623 -4.6230301e-05 -9.2680037 0 1356000 -9.2680037 -9.2680037 0.075940294 -0.013208969 0.06633981 0.17469004 -9.2680037 0 1356100 -9.2680038 -9.2680038 -0.00022975572 -0.00043465513 -0.00076226677 0.00050765473 -9.2680038 0 1356200 -9.2680038 -9.2680038 6.3327707e-05 0.00029981829 -6.6709746e-05 -4.3125424e-05 -9.2680038 0 1356242 -9.2680038 -9.2680038 0.00033188729 0.0005603986 0.00021259759 0.00022266568 -9.2680038 0 Loop time of 0.879056 on 1 procs for 243 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2680036918 -9.26800384427 -9.26800384427 Force two-norm initial, final = 0.00181135 1.74655e-06 Force max component initial, final = 0.00145952 1.4857e-06 Final line search alpha, max atom move = 1 1.4857e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83257 | 0.83257 | 0.83257 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006171 | 0.006171 | 0.006171 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Other | | 0.04004 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356242 -9.2686207 -9.2686207 -1.2503093 0.63035559 -0.70093204 -3.6803514 -9.2686207 0 1356300 -9.2686277 -9.2686277 0.092332536 -0.24019667 0.24357884 0.27361544 -9.2686277 0 1356400 -9.268628 -9.268628 0.094675608 0.066698289 0.12371267 0.093615868 -9.268628 0 1356500 -9.268628 -9.268628 0.00054293489 0.0084153463 -0.0018131856 -0.004973356 -9.268628 0 1356600 -9.268628 -9.268628 0.00086415029 0.0020662902 -0.00021341549 0.00073957614 -9.268628 0 1356683 -9.268628 -9.268628 0.00043495885 0.00024133941 0.00039541905 0.0006681181 -9.268628 0 Loop time of 1.69468 on 1 procs for 441 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26862074894 -9.26862804282 -9.26862804282 Force two-norm initial, final = 0.0102871 2.30244e-06 Force max component initial, final = 0.00975711 1.77128e-06 Final line search alpha, max atom move = 1 1.77128e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6303 | 1.6303 | 1.6303 | 0.0 | 96.20 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 1.46 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.03 Other | | 0.03808 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356683 -9.2699862 -9.2699862 -2.7454604 1.3591188 -1.5313406 -8.0641595 -9.2699862 0 1356700 -9.270017 -9.270017 -1.1790503 -1.3680839 -0.56828989 -1.6007773 -9.270017 0 1356800 -9.2700219 -9.2700219 0.0019663006 0.022513875 0.0096167142 -0.026231688 -9.2700219 0 1356900 -9.2700219 -9.2700219 -0.0027206108 0.0085441709 -0.01517535 -0.0015306537 -9.2700219 0 1357000 -9.2700219 -9.2700219 -0.000212531 -0.00040482597 -0.00032907559 9.6308552e-05 -9.2700219 0 1357100 -9.2700219 -9.2700219 -9.548565e-05 -0.00029206526 -0.00034534032 0.00035094863 -9.2700219 0 1357200 -9.2700219 -9.2700219 -4.6201166e-06 -1.8980676e-05 4.7467462e-06 3.7357999e-07 -9.2700219 0 1357300 -9.2700219 -9.2700219 -4.358184e-06 2.6572221e-07 -4.7145972e-06 -8.625677e-06 -9.2700219 0 1357344 -9.2700219 -9.2700219 -8.7572913e-08 4.0377139e-08 -4.9737998e-07 1.942841e-07 -9.2700219 0 Loop time of 1.39587 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26998622477 -9.27002188554 -9.27002188554 Force two-norm initial, final = 0.0225286 1.93412e-09 Force max component initial, final = 0.021378 1.31841e-09 Final line search alpha, max atom move = 1 1.31841e-09 Iterations, force evaluations = 661 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 94.67 Neigh | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.16 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 1.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.04 Other | | 0.05421 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1357344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357344 -9.2720966 -9.2720966 -4.4742095 1.6559149 -2.7788616 -12.299682 -9.2720966 0 1357400 -9.2721771 -9.2721771 -0.23561638 -0.6569993 -0.060402719 0.010552883 -9.2721771 0 1357500 -9.2721807 -9.2721807 0.10911908 -0.063136413 0.27638233 0.11411131 -9.2721807 0 1357600 -9.272181 -9.272181 0.07939284 0.21923561 0.035256209 -0.016313297 -9.272181 0 1357700 -9.2721812 -9.2721812 0.00063076725 0.036894297 0.040405171 -0.075407167 -9.2721812 0 1357800 -9.2721812 -9.2721812 -2.6582944e-05 0.0012342652 0.00017028932 -0.0014843033 -9.2721812 0 1357898 -9.2721812 -9.2721812 -9.2407668e-05 -8.3387316e-05 -0.00012147132 -7.2364371e-05 -9.2721812 0 Loop time of 1.2922 on 1 procs for 554 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27209663118 -9.27218122961 -9.27218122961 Force two-norm initial, final = 0.0344344 4.57571e-07 Force max component initial, final = 0.0326025 3.21927e-07 Final line search alpha, max atom move = 1 3.21927e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 93.77 Neigh | 0.0048668 | 0.0048668 | 0.0048668 | 0.0 | 0.38 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 1.13 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.04 Other | | 0.06039 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1357898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357898 -9.2749295 -9.2749295 -4.5168886 4.0489983 -2.700078 -14.899586 -9.2749295 0 1357900 -9.2749367 -9.2749367 -1.6986745 -2.3702715 -2.1742595 -0.55149252 -9.2749367 0 1358000 -9.2750633 -9.2750633 -0.061789861 0.20349347 -0.13146976 -0.25739329 -9.2750633 0 1358100 -9.275064 -9.275064 -0.11849142 0.075602829 -0.13651298 -0.2945641 -9.275064 0 1358200 -9.2750641 -9.2750641 -0.027246396 -0.023588534 -0.024382531 -0.033768124 -9.2750641 0 1358300 -9.2750641 -9.2750641 0.030754882 0.039423138 0.036505957 0.016335552 -9.2750641 0 1358400 -9.2750641 -9.2750641 -0.014743474 -0.017591024 -0.015306779 -0.011332619 -9.2750641 0 1358500 -9.2750641 -9.2750641 0.011105297 0.012084382 0.010108497 0.011123012 -9.2750641 0 1358600 -9.2750641 -9.2750641 -0.00054268738 -0.00060416561 -0.0004661056 -0.00055779092 -9.2750641 0 1358700 -9.2750641 -9.2750641 0.00056558828 -9.6694075e-05 0.00076874921 0.0010247097 -9.2750641 0 1358800 -9.2750641 -9.2750641 -2.1761914e-05 -2.4619378e-05 -5.1238605e-05 1.0572242e-05 -9.2750641 0 1358900 -9.2750641 -9.2750641 -1.5159825e-05 7.4929304e-06 -2.1540736e-05 -3.143167e-05 -9.2750641 0 1358970 -9.2750641 -9.2750641 -5.0797969e-09 -5.8342011e-07 4.6805683e-07 1.0012389e-07 -9.2750641 0 Loop time of 2.50407 on 1 procs for 1072 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 = -9.27492946113 -9.27506413933 -9.27506413933 Force two-norm initial, final = 0.042486 2.53432e-09 Force max component initial, final = 0.0394864 1.54571e-09 Final line search alpha, max atom move = 0.5 7.72855e-10 Iterations, force evaluations = 1072 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3842 | 2.3842 | 2.3842 | 0.0 | 95.21 Neigh | 0.0051408 | 0.0051408 | 0.0051408 | 0.0 | 0.21 Comm | 0.027327 | 0.027327 | 0.027327 | 0.0 | 1.09 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.0862 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1358970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358970 -9.2784178 -9.2784178 -5.2894201 4.3302643 -2.984463 -17.214062 -9.2784178 0 1359000 -9.2786024 -9.2786024 -0.14658711 -1.3121903 -0.79342226 1.6658512 -9.2786024 0 1359100 -9.2786158 -9.2786158 0.20820882 0.44097476 0.12696613 0.056685568 -9.2786158 0 1359200 -9.278616 -9.278616 -0.011219968 -0.075761891 0.015703481 0.026398507 -9.278616 0 1359300 -9.2786161 -9.2786161 -0.07628852 -0.08466979 -0.018526818 -0.12566895 -9.2786161 0 1359400 -9.2786162 -9.2786162 -0.034678814 -0.051461673 -0.0361981 -0.016376671 -9.2786162 0 1359500 -9.2786162 -9.2786162 0.00057905624 0.00080995561 0.00078493577 0.00014227735 -9.2786162 0 1359600 -9.2786162 -9.2786162 -1.133211e-05 4.5268508e-05 -0.00010148552 2.2220683e-05 -9.2786162 0 1359676 -9.2786162 -9.2786162 -1.0967096e-07 -3.0868543e-07 -5.5421803e-08 3.5094362e-08 -9.2786162 0 Loop time of 1.55681 on 1 procs for 706 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27841782609 -9.27861617724 -9.27861617724 Force two-norm initial, final = 0.0488693 1.94827e-08 Force max component initial, final = 0.0456098 5.08222e-09 Final line search alpha, max atom move = 0.5 2.54111e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 94.89 Neigh | 0.0055785 | 0.0055785 | 0.0055785 | 0.0 | 0.36 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 1.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.05531 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359676 -9.2823623 -9.2823623 -7.2135603 3.1954459 -3.961522 -20.874605 -9.2823623 0 1359700 -9.2825967 -9.2825967 2.7867562 3.6994245 -0.47776551 5.1386096 -9.2825967 0 1359800 -9.2826198 -9.2826198 -0.1243126 0.15084055 -0.42019005 -0.10358832 -9.2826198 0 1359900 -9.2826207 -9.2826207 0.12078694 0.33706277 -0.082084163 0.10738221 -9.2826207 0 1360000 -9.2826209 -9.2826209 -0.02254209 -0.0085100657 -0.038431833 -0.020684373 -9.2826209 0 1360100 -9.2826209 -9.2826209 -0.012204221 0.022415228 -0.020862274 -0.038165618 -9.2826209 0 1360200 -9.2826209 -9.2826209 -0.00081126981 -0.0094458292 -0.0040953131 0.011107333 -9.2826209 0 1360300 -9.2826209 -9.2826209 5.2319008e-05 2.3523964e-05 0.00016375319 -3.0320132e-05 -9.2826209 0 1360383 -9.2826209 -9.2826209 -1.0879253e-07 -3.1079496e-07 8.1334676e-08 -9.6917295e-08 -9.2826209 0 Loop time of 1.72002 on 1 procs for 707 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 = -9.28236226334 -9.28262093711 -9.28262093711 Force two-norm initial, final = 0.0581878 1.42194e-08 Force max component initial, final = 0.0552943 2.65532e-09 Final line search alpha, max atom move = 0.5 1.32766e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 94.52 Neigh | 0.0069494 | 0.0069494 | 0.0069494 | 0.0 | 0.40 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 1.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.06568 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1360383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360383 -9.2864655 -9.2864655 -7.2950815 4.6236313 -5.4167236 -21.092152 -9.2864655 0 1360400 -9.2866973 -9.2866973 0.57885157 0.70820213 0.87349071 0.15486186 -9.2866973 0 1360500 -9.2867288 -9.2867288 -0.063358613 0.077560099 -0.018820388 -0.24881555 -9.2867288 0 1360600 -9.286731 -9.286731 -0.040842383 -0.29980158 -0.28146948 0.45874391 -9.286731 0 1360700 -9.2867334 -9.2867334 0.020861858 0.041870527 0.087831375 -0.067116327 -9.2867334 0 1360800 -9.2867342 -9.2867342 -0.058544314 -0.1174147 -0.036839711 -0.021378527 -9.2867342 0 1360900 -9.2867342 -9.2867342 0.0055297189 0.013076908 -0.010113567 0.013625815 -9.2867342 0 1361000 -9.2867342 -9.2867342 0.012191435 0.017116554 0.012592468 0.0068652844 -9.2867342 0 1361100 -9.2867342 -9.2867342 0.0063867579 -2.2658391e-05 0.0049228288 0.014260103 -9.2867342 0 1361200 -9.2867342 -9.2867342 0.003133209 -0.0011702601 0.0022054831 0.0083644039 -9.2867342 0 1361250 -9.2867342 -9.2867342 0.00032492405 6.6910769e-05 0.00051758432 0.00039027706 -9.2867342 0 Loop time of 1.8961 on 1 procs for 867 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.286465537 -9.28673419927 -9.28673419927 Force two-norm initial, final = 0.0602268 2.48336e-06 Force max component initial, final = 0.0558534 1.37031e-06 Final line search alpha, max atom move = 1 1.37031e-06 Iterations, force evaluations = 867 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.7881 | 1.7881 | 0.0 | 94.30 Neigh | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.95 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 1.15 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.04 Other | | 0.06727 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 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 : 1361250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361250 -9.2901602 -9.2901602 -6.7256315 4.3386309 -5.8146154 -18.70091 -9.2901602 0 1361300 -9.2903636 -9.2903636 0.19528084 0.86435633 -2.0192638 1.74075 -9.2903636 0 1361400 -9.2903734 -9.2903734 -0.050730244 -0.093871193 -0.010338919 -0.047980619 -9.2903734 0 1361500 -9.2903735 -9.2903735 -0.043444313 0.04073039 -0.061307203 -0.10975613 -9.2903735 0 1361600 -9.2903735 -9.2903735 0.0085417126 0.0052279228 0.012817671 0.007579544 -9.2903735 0 1361700 -9.2903736 -9.2903736 0.00021414489 -0.00074986229 -0.00053975929 0.0019320563 -9.2903736 0 1361800 -9.2903736 -9.2903736 1.7188257e-05 1.7628872e-05 2.1953184e-05 1.1982716e-05 -9.2903736 0 1361900 -9.2903736 -9.2903736 -1.5882598e-08 -3.5830803e-08 1.1567798e-07 -1.2749498e-07 -9.2903736 0 1361940 -9.2903736 -9.2903736 -5.8399789e-10 3.3539584e-09 -5.4497601e-10 -4.5609761e-09 -9.2903736 0 Loop time of 1.51453 on 1 procs for 690 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 = -9.29016015291 -9.29037355051 -9.29037355051 Force two-norm initial, final = 0.0542362 2.52668e-11 Force max component initial, final = 0.0495062 1.20747e-11 Final line search alpha, max atom move = 1 1.20747e-11 Iterations, force evaluations = 690 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 94.53 Neigh | 0.007683 | 0.007683 | 0.007683 | 0.0 | 0.51 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 1.19 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.04 Other | | 0.05629 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1361940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361940 -9.2926653 -9.2926653 -4.8379518 5.3632323 -6.637957 -13.239131 -9.2926653 0 1362000 -9.2927619 -9.2927619 -0.15840728 0.52610656 -0.57193966 -0.42938874 -9.2927619 0 1362100 -9.2927652 -9.2927652 -0.47847988 -0.49401889 -0.40916695 -0.53225379 -9.2927652 0 1362200 -9.2927661 -9.2927661 0.033955147 0.24648356 -0.02641009 -0.11820803 -9.2927661 0 1362300 -9.292767 -9.292767 0.22658407 0.24874468 -0.0094143096 0.44042183 -9.292767 0 1362400 -9.2927672 -9.2927672 0.0022323839 0.00083098644 0.0039914296 0.0018747358 -9.2927672 0 1362500 -9.2927672 -9.2927672 0.00085502919 0.00016040656 0.0050775342 -0.0026728532 -9.2927672 0 1362542 -9.2927672 -9.2927672 9.8990768e-05 0.00048204957 -0.00014114269 -4.3934577e-05 -9.2927672 0 Loop time of 1.49075 on 1 procs for 602 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29266532014 -9.29276722147 -9.29276722147 Force two-norm initial, final = 0.0423581 2.25392e-06 Force max component initial, final = 0.035038 1.27528e-06 Final line search alpha, max atom move = 1 1.27528e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 95.25 Neigh | 0.0046916 | 0.0046916 | 0.0046916 | 0.0 | 0.31 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 1.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.04 Other | | 0.04958 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1362542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362542 -9.2931046 -9.2931046 -0.52699101 5.7379409 -5.2977278 -2.0211861 -9.2931046 0 1362600 -9.2931092 -9.2931092 0.096626076 0.23739021 0.15581077 -0.10332275 -9.2931092 0 1362700 -9.2931092 -9.2931092 -0.0021125369 -0.0026403942 -0.0040017459 0.00030452944 -9.2931092 0 1362800 -9.2931092 -9.2931092 0.00076044868 -0.00025217245 0.003483657 -0.00095013849 -9.2931092 0 1362900 -9.2931092 -9.2931092 0.0012896415 0.0019083781 0.00021221604 0.0017483303 -9.2931092 0 1363000 -9.2931092 -9.2931092 2.1040354e-05 4.268474e-05 1.5784977e-05 4.6513445e-06 -9.2931092 0 1363056 -9.2931092 -9.2931092 1.3119095e-07 2.1957675e-07 8.6126434e-08 8.7869673e-08 -9.2931092 0 Loop time of 1.54957 on 1 procs for 514 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29310457216 -9.29310924318 -9.29310924318 Force two-norm initial, final = 0.0213799 6.97124e-10 Force max component initial, final = 0.0151829 5.80908e-10 Final line search alpha, max atom move = 1 5.80908e-10 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 0.91 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.03 Other | | 0.04597 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363056 -9.2908826 -9.2908826 4.2424147 5.5758858 -4.3903523 11.541711 -9.2908826 0 1363100 -9.2909547 -9.2909547 -0.048856156 -0.23628329 0.050670827 0.039043993 -9.2909547 0 1363200 -9.2909567 -9.2909567 0.088629256 -0.0059174991 0.10869131 0.16311396 -9.2909567 0 1363300 -9.2909569 -9.2909569 -0.024628556 0.054881657 -0.066497364 -0.062269961 -9.2909569 0 1363400 -9.2909571 -9.2909571 -0.0010961203 0.026570833 -0.067173945 0.037314751 -9.2909571 0 1363500 -9.2909572 -9.2909572 -0.012594227 -0.0060532797 -0.014588931 -0.017140471 -9.2909572 0 1363600 -9.2909572 -9.2909572 -0.0066215997 -0.0068671468 -0.0035157691 -0.0094818833 -9.2909572 0 1363700 -9.2909573 -9.2909573 -0.018555006 -0.020288106 -0.017109491 -0.018267421 -9.2909573 0 1363800 -9.2909573 -9.2909573 0.00063831552 -0.00070914942 0.0019117728 0.00071232319 -9.2909573 0 1363868 -9.2909573 -9.2909573 3.2228893e-05 -8.3853604e-05 3.3584034e-05 0.00014695625 -9.2909573 0 Loop time of 1.89656 on 1 procs for 812 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29088263821 -9.29095727231 -9.29095727231 Force two-norm initial, final = 0.0365121 6.42581e-07 Force max component initial, final = 0.0305394 3.88833e-07 Final line search alpha, max atom move = 1 3.88833e-07 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8027 | 1.8027 | 1.8027 | 0.0 | 95.05 Neigh | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.09 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 1.13 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.06986 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363868 -9.2862449 -9.2862449 8.6157129 3.5878175 -2.8473115 25.106633 -9.2862449 0 1363900 -9.2865506 -9.2865506 -1.4138008 -0.93552422 -1.2018677 -2.1040104 -9.2865506 0 1364000 -9.2865727 -9.2865727 0.50897023 0.80162865 0.36363914 0.36164292 -9.2865727 0 1364100 -9.2865737 -9.2865737 0.19845597 0.19021297 0.18742778 0.21772715 -9.2865737 0 1364200 -9.2865742 -9.2865742 -0.074590395 -0.043569968 -0.11798294 -0.062218279 -9.2865742 0 1364300 -9.2865744 -9.2865744 -0.012379355 -0.017692186 -0.012222671 -0.0072232081 -9.2865744 0 1364400 -9.2865744 -9.2865744 -0.0050957533 -0.013905691 4.5310887e-05 -0.0014268797 -9.2865744 0 1364500 -9.2865744 -9.2865744 0.00024517129 0.0012861059 -0.0017334958 0.0011829037 -9.2865744 0 1364600 -9.2865744 -9.2865744 3.6609549e-06 1.2470919e-05 -5.223922e-05 5.0751166e-05 -9.2865744 0 1364609 -9.2865744 -9.2865744 4.1360133e-05 0.00011496352 2.3972591e-05 -1.4855717e-05 -9.2865744 0 Loop time of 2.02013 on 1 procs for 741 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28624488329 -9.28657442127 -9.28657442127 Force two-norm initial, final = 0.0691869 3.23076e-07 Force max component initial, final = 0.0664423 3.04343e-07 Final line search alpha, max atom move = 1 3.04343e-07 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9268 | 1.9268 | 1.9268 | 0.0 | 95.38 Neigh | 0.0065498 | 0.0065498 | 0.0065498 | 0.0 | 0.32 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 1.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.04 Other | | 0.06534 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1364609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364609 -9.2800183 -9.2800183 12.421857 2.8035332 -1.3704066 35.832443 -9.2800183 0 1364700 -9.2806454 -9.2806454 3.9896287 5.3958619 3.0228964 3.5501276 -9.2806454 0 1364800 -9.280652 -9.280652 0.15201 0.53866321 -0.0010032781 -0.081629938 -9.280652 0 1364900 -9.2806522 -9.2806522 -0.045876614 0.13268772 -0.074079037 -0.19623852 -9.2806522 0 1365000 -9.2806522 -9.2806522 -0.0059881284 -0.014975986 -0.016137914 0.013149515 -9.2806522 0 1365100 -9.2806522 -9.2806522 -0.00087473829 0.00080574597 3.2726534e-05 -0.0034626874 -9.2806522 0 1365200 -9.2806522 -9.2806522 0.0002477048 9.4813893e-05 -3.9958237e-05 0.00068825874 -9.2806522 0 1365300 -9.2806522 -9.2806522 -0.0010066731 -0.0011200774 -0.00087837317 -0.0010215687 -9.2806522 0 1365341 -9.2806522 -9.2806522 -5.573659e-06 -1.2018941e-05 -1.3289793e-05 8.5877576e-06 -9.2806522 0 Loop time of 1.98147 on 1 procs for 732 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 = -9.28001829739 -9.28065224018 -9.28065224018 Force two-norm initial, final = 0.0975444 9.80903e-08 Force max component initial, final = 0.094856 3.51964e-08 Final line search alpha, max atom move = 1 3.51964e-08 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 95.15 Neigh | 0.0086832 | 0.0086832 | 0.0086832 | 0.0 | 0.44 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 1.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.06576 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 20 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365341 -9.273216 -9.273216 14.481616 1.9864036 -0.27571851 41.734164 -9.273216 0 1365400 -9.2740181 -9.2740181 -1.7651451 -1.1933834 -1.4353339 -2.6667179 -9.2740181 0 1365500 -9.2740403 -9.2740403 0.018895457 0.045900251 -0.0090880153 0.019874135 -9.2740403 0 1365600 -9.2740405 -9.2740405 0.0077125917 0.0092122008 0.0011307549 0.012794819 -9.2740405 0 1365700 -9.2740405 -9.2740405 -0.0025019924 -0.0029937773 -0.000909875 -0.0036023249 -9.2740405 0 1365800 -9.2740405 -9.2740405 -5.8837878e-05 -8.5885257e-05 -7.8073025e-05 -1.2555351e-05 -9.2740405 0 1365900 -9.2740405 -9.2740405 -1.9080272e-06 -3.7578439e-06 -7.7514117e-07 -1.1910966e-06 -9.2740405 0 1366000 -9.2740405 -9.2740405 -3.3176042e-08 -9.4426459e-08 8.9862413e-08 -9.496408e-08 -9.2740405 0 1366051 -9.2740405 -9.2740405 -3.5950175e-11 6.0555706e-10 -5.7059906e-10 -1.4280853e-10 -9.2740405 0 Loop time of 1.71784 on 1 procs for 710 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27321602871 -9.27404051337 -9.27404051337 Force two-norm initial, final = 0.113301 5.95246e-12 Force max component initial, final = 0.110528 1.60476e-12 Final line search alpha, max atom move = 0.5 8.02379e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 94.39 Neigh | 0.011871 | 0.011871 | 0.011871 | 0.0 | 0.69 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 1.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.04 Other | | 0.06344 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1366051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366051 -9.2666022 -9.2666022 14.660722 0.13265775 0.80544185 43.044065 -9.2666022 0 1366100 -9.2674284 -9.2674284 -2.374689 -1.4708084 -2.7483338 -2.9049249 -9.2674284 0 1366200 -9.2674562 -9.2674562 0.048454521 0.037945816 0.10828852 -0.00087077743 -9.2674562 0 1366300 -9.2674566 -9.2674566 0.030222863 0.069803765 0.1329125 -0.11204768 -9.2674566 0 1366400 -9.2674567 -9.2674567 -0.015733485 -0.029191327 0.013894812 -0.031903939 -9.2674567 0 1366500 -9.267457 -9.267457 0.008120891 0.0087231439 0.0092525756 0.0063869536 -9.267457 0 1366600 -9.267457 -9.267457 0.0062061421 0.015666737 0.0046212197 -0.0016695299 -9.267457 0 1366700 -9.267457 -9.267457 -5.698073e-05 -0.00021253429 0.0018151979 -0.0017736058 -9.267457 0 1366760 -9.267457 -9.267457 3.9909183e-07 6.5640737e-06 3.9771155e-06 -9.3439136e-06 -9.267457 0 Loop time of 1.66194 on 1 procs for 709 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26660224202 -9.26745699853 -9.26745699853 Force two-norm initial, final = 0.116727 2.54665e-07 Force max component initial, final = 0.114057 6.29807e-08 Final line search alpha, max atom move = 0.5 3.14904e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 93.31 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 0.66 Comm | 0.036451 | 0.036451 | 0.036451 | 0.0 | 2.19 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.04 Other | | 0.06308 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1366760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366760 -9.260551 -9.260551 13.821131 -0.36075863 0.61420188 41.209951 -9.260551 0 1366800 -9.2612785 -9.2612785 -0.10828276 0.20150914 -0.41247894 -0.11387848 -9.2612785 0 1366900 -9.261324 -9.261324 -0.2598524 -0.26935695 -0.29694484 -0.21325541 -9.261324 0 1367000 -9.2613242 -9.2613242 0.1043103 0.13185395 0.073745916 0.10733104 -9.2613242 0 1367100 -9.2613243 -9.2613243 -0.0035942507 -0.002663332 -0.0037592184 -0.0043602018 -9.2613243 0 1367181 -9.2613243 -9.2613243 -0.00024693036 -0.00041781587 -0.00041524597 9.2270751e-05 -9.2613243 0 Loop time of 0.998335 on 1 procs for 421 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26055102687 -9.26132425172 -9.26132425172 Force two-norm initial, final = 0.111735 1.79094e-06 Force max component initial, final = 0.109258 1.10843e-06 Final line search alpha, max atom move = 1 1.10843e-06 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94031 | 0.94031 | 0.94031 | 0.0 | 94.19 Neigh | 0.0077033 | 0.0077033 | 0.0077033 | 0.0 | 0.77 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 1.21 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.03781 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1367181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367181 -9.2552538 -9.2552538 12.399827 -1.9602836 1.0453798 38.114384 -9.2552538 0 1367200 -9.2558039 -9.2558039 -0.606092 -1.200856 1.3142492 -1.9316692 -9.2558039 0 1367300 -9.2558986 -9.2558986 0.12429512 0.2974454 1.3736453 -1.2982054 -9.2558986 0 1367400 -9.2558998 -9.2558998 0.0013833378 0.028764972 -0.018881935 -0.0057330239 -9.2558998 0 1367500 -9.2558998 -9.2558998 -0.0035346369 0.00094415769 -0.0046802399 -0.0068678284 -9.2558998 0 1367582 -9.2558998 -9.2558998 -0.00018865921 -9.6661271e-05 -0.00033832672 -0.00013098963 -9.2558998 0 Loop time of 1.11743 on 1 procs for 401 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25525384494 -9.2558997805 -9.2558997805 Force two-norm initial, final = 0.103413 1.16424e-06 Force max component initial, final = 0.101106 8.97883e-07 Final line search alpha, max atom move = 1 8.97883e-07 Iterations, force evaluations = 401 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 95.04 Neigh | 0.0079658 | 0.0079658 | 0.0079658 | 0.0 | 0.71 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 1.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.04 Other | | 0.03545 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1367582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367582 -9.2507368 -9.2507368 10.432951 -2.0028355 0.67718942 32.624499 -9.2507368 0 1367600 -9.2511505 -9.2511505 -1.6224142 -2.0981589 -3.0899148 0.3208311 -9.2511505 0 1367700 -9.251222 -9.251222 0.12528191 0.024114292 0.001776801 0.34995463 -9.251222 0 1367800 -9.2512226 -9.2512226 -0.044949339 -0.093539584 0.050348303 -0.091656736 -9.2512226 0 1367900 -9.2512227 -9.2512227 0.070403151 0.039699748 0.1293265 0.042183209 -9.2512227 0 1368000 -9.2512228 -9.2512228 -0.033812237 -0.046453529 -0.035827162 -0.019156018 -9.2512228 0 1368100 -9.2512228 -9.2512228 0.0032121456 0.00041149862 0.00032824884 0.0088966893 -9.2512228 0 1368200 -9.2512228 -9.2512228 6.2718906e-06 4.7792419e-05 -3.8913527e-06 -2.5085395e-05 -9.2512228 0 1368211 -9.2512228 -9.2512228 -2.7817863e-05 -6.7487725e-05 -3.2274933e-05 1.6309069e-05 -9.2512228 0 Loop time of 1.53272 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 = -9.25073683738 -9.25122277785 -9.25122277785 Force two-norm initial, final = 0.0886119 2.21829e-07 Force max component initial, final = 0.0865873 1.79207e-07 Final line search alpha, max atom move = 1 1.79207e-07 Iterations, force evaluations = 629 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 94.30 Neigh | 0.0090039 | 0.0090039 | 0.0090039 | 0.0 | 0.59 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 1.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.04 Other | | 0.05897 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368211 -9.2469528 -9.2469528 8.1136059 -2.5403901 0.21831459 26.662893 -9.2469528 0 1368300 -9.2472936 -9.2472936 -0.47789439 -0.75992817 -0.20497997 -0.46877502 -9.2472936 0 1368400 -9.2472972 -9.2472972 -0.046760656 0.12339215 -0.097627222 -0.1660469 -9.2472972 0 1368500 -9.2472986 -9.2472986 0.02889653 0.26780644 -0.13428529 -0.046831562 -9.2472986 0 1368600 -9.2473004 -9.2473004 0.028933087 -0.0041819768 0.051079999 0.039901238 -9.2473004 0 1368700 -9.2473006 -9.2473006 0.0046366005 0.0038790896 -0.0015017643 0.011532476 -9.2473006 0 1368800 -9.2473006 -9.2473006 0.00016998557 0.0018323166 -0.00077870381 -0.00054365612 -9.2473006 0 1368900 -9.2473006 -9.2473006 5.3820394e-05 0.00014364661 5.5861642e-05 -3.8047068e-05 -9.2473006 0 1368917 -9.2473006 -9.2473006 1.6239121e-08 5.5678165e-08 -7.6249188e-08 6.9288385e-08 -9.2473006 0 Loop time of 1.71496 on 1 procs for 706 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24695284466 -9.24730061217 -9.24730061217 Force two-norm initial, final = 0.0726637 4.46095e-08 Force max component initial, final = 0.0707966 1.16146e-08 Final line search alpha, max atom move = 0.5 5.80729e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 94.68 Neigh | 0.0072775 | 0.0072775 | 0.0072775 | 0.0 | 0.42 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 1.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.06326 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368917 -9.2439131 -9.2439131 6.4164877 -2.3480644 0.10813079 21.489397 -9.2439131 0 1369000 -9.2441359 -9.2441359 0.033851408 0.0094889277 0.063164796 0.0289005 -9.2441359 0 1369100 -9.2441366 -9.2441366 -0.017633411 -0.1204181 0.056992273 0.010525596 -9.2441366 0 1369200 -9.2441368 -9.2441368 0.083190698 0.077033732 0.087293156 0.085245206 -9.2441368 0 1369300 -9.2441368 -9.2441368 0.001003777 0.0013786864 0.010527595 -0.0088949501 -9.2441368 0 1369400 -9.2441368 -9.2441368 0.00013162875 0.00012194273 0.00035591364 -8.2970129e-05 -9.2441368 0 1369403 -9.2441368 -9.2441368 1.0061644e-06 9.2846097e-06 -4.2999711e-06 -1.9661455e-06 -9.2441368 0 Loop time of 1.19583 on 1 procs for 486 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24391309703 -9.24413682023 -9.24413682023 Force two-norm initial, final = 0.0586592 7.45555e-08 Force max component initial, final = 0.0570818 2.46709e-08 Final line search alpha, max atom move = 0.5 1.23354e-08 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1295 | 1.1295 | 1.1295 | 0.0 | 94.46 Neigh | 0.0093613 | 0.0093613 | 0.0093613 | 0.0 | 0.78 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 1.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.04 Other | | 0.04243 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369403 -9.2415574 -9.2415574 5.4267581 -1.5148364 0.39020525 17.404905 -9.2415574 0 1369500 -9.2416998 -9.2416998 0.038134915 -0.29204971 0.10295743 0.30349703 -9.2416998 0 1369600 -9.2417001 -9.2417001 0.019439669 0.048388727 -0.01367925 0.023609531 -9.2417001 0 1369700 -9.2417001 -9.2417001 0.00089991123 -0.002057357 0.0024262524 0.0023308383 -9.2417001 0 1369800 -9.2417001 -9.2417001 -0.0021826572 -0.0046758029 0.0012665645 -0.003138733 -9.2417001 0 1369900 -9.2417001 -9.2417001 -0.00064858707 -0.00119595 1.0369451e-05 -0.00076018071 -9.2417001 0 1370000 -9.2417001 -9.2417001 -4.3785422e-05 4.1605049e-07 1.1429975e-05 -0.00014320229 -9.2417001 0 1370070 -9.2417001 -9.2417001 1.0051997e-05 2.1039185e-05 3.5688489e-05 -2.6571682e-05 -9.2417001 0 Loop time of 1.76633 on 1 procs for 667 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24155743249 -9.24170013005 -9.24170013005 Force two-norm initial, final = 0.0473624 1.31123e-07 Force max component initial, final = 0.0462462 9.4849e-08 Final line search alpha, max atom move = 1 9.4849e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 93.98 Neigh | 0.0066221 | 0.0066221 | 0.0066221 | 0.0 | 0.37 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 1.08 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.04 Other | | 0.07978 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370070 -9.2398771 -9.2398771 3.87087 -1.1347241 0.2757444 12.47159 -9.2398771 0 1370100 -9.2399452 -9.2399452 0.18987864 0.14502773 0.19775655 0.22685163 -9.2399452 0 1370200 -9.2399507 -9.2399507 -0.09645292 -0.18822609 -0.050067642 -0.051065032 -9.2399507 0 1370300 -9.2399511 -9.2399511 -0.033962729 0.019210966 -0.059997922 -0.061101233 -9.2399511 0 1370400 -9.2399513 -9.2399513 -0.0037708589 0.01037596 -0.0020539769 -0.01963456 -9.2399513 0 1370500 -9.2399514 -9.2399514 0.00099388564 -0.016164167 0.015509244 0.0036365797 -9.2399514 0 1370600 -9.2399514 -9.2399514 -0.010835639 -0.011568992 -0.010801188 -0.010136737 -9.2399514 0 1370700 -9.2399514 -9.2399514 2.7855782e-05 0.0011986408 -0.00074150164 -0.00037357178 -9.2399514 0 1370723 -9.2399514 -9.2399514 7.8637119e-05 0.00019757662 -4.9119397e-05 8.7454132e-05 -9.2399514 0 Loop time of 1.84493 on 1 procs for 653 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23987706711 -9.2399514457 -9.2399514457 Force two-norm initial, final = 0.0339496 7.73097e-07 Force max component initial, final = 0.0331464 5.25216e-07 Final line search alpha, max atom move = 1 5.25216e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 95.56 Neigh | 0.0039742 | 0.0039742 | 0.0039742 | 0.0 | 0.22 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 0.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.04 Other | | 0.05883 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 1370723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370723 -9.2388377 -9.2388377 2.3824994 -0.71221324 0.16133067 7.6983808 -9.2388377 0 1370800 -9.2388649 -9.2388649 0.087895159 0.13644864 0.20440982 -0.077172982 -9.2388649 0 1370900 -9.2388663 -9.2388663 -0.0049996984 -0.032564226 0.0076932901 0.0098718404 -9.2388663 0 1371000 -9.2388665 -9.2388665 0.0036137978 -0.013284199 -0.048736721 0.072862314 -9.2388665 0 1371100 -9.2388665 -9.2388665 0.002599595 -0.004520636 0.010974501 0.0013449202 -9.2388665 0 1371200 -9.2388665 -9.2388665 0.0019023945 -7.7837264e-05 0.0040138759 0.0017711448 -9.2388665 0 1371300 -9.2388665 -9.2388665 0.00019928214 0.00022141519 0.00015426646 0.00022216477 -9.2388665 0 1371400 -9.2388665 -9.2388665 8.70124e-05 0.00016465327 -5.4401582e-05 0.00015078551 -9.2388665 0 1371429 -9.2388665 -9.2388665 -3.7475341e-09 -8.5055022e-08 5.7961092e-07 -5.057985e-07 -9.2388665 0 Loop time of 1.93496 on 1 procs for 706 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2388376705 -9.23886648198 -9.23886648198 Force two-norm initial, final = 0.0209589 5.77443e-08 Force max component initial, final = 0.0204642 1.11048e-08 Final line search alpha, max atom move = 0.5 5.55241e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.84 | 1.84 | 1.84 | 0.0 | 95.09 Neigh | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 0.12 Comm | 0.031139 | 0.031139 | 0.031139 | 0.0 | 1.61 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.06062 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1371429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371429 -9.2384241 -9.2384241 0.95206267 -0.27310601 0.049341916 3.0799521 -9.2384241 0 1371500 -9.2384288 -9.2384288 0.02177182 -0.028471703 0.04782399 0.045963174 -9.2384288 0 1371600 -9.2384288 -9.2384288 0.001520075 -0.017647692 -0.011285442 0.03349336 -9.2384288 0 1371700 -9.2384288 -9.2384288 0.0043152816 0.019051784 -0.017453796 0.011347857 -9.2384288 0 1371800 -9.2384288 -9.2384288 -0.0019029883 -0.000302068 -0.00099760829 -0.0044092887 -9.2384288 0 1371900 -9.2384288 -9.2384288 -4.6950007e-05 -1.5286238e-05 -6.2435506e-05 -6.3128276e-05 -9.2384288 0 1371907 -9.2384288 -9.2384288 -0.0001324763 -0.00020263514 -8.327602e-05 -0.00011151775 -9.2384288 0 Loop time of 1.01728 on 1 procs for 478 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23842414843 -9.23842884254 -9.23842884254 Force two-norm initial, final = 0.00838199 6.5875e-07 Force max component initial, final = 0.00818825 5.38746e-07 Final line search alpha, max atom move = 1 5.38746e-07 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96421 | 0.96421 | 0.96421 | 0.0 | 94.78 Neigh | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.14 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 1.20 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.04 Other | | 0.0389 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371907 -9.2386306 -9.2386306 -0.43270426 0.16271445 -0.059808674 -1.4010186 -9.2386306 0 1372000 -9.2386316 -9.2386316 0.025397801 0.035427486 0.01673406 0.024031858 -9.2386316 0 1372100 -9.2386316 -9.2386316 -0.00042487883 -5.1411883e-05 0.0043830237 -0.0056062483 -9.2386316 0 1372200 -9.2386316 -9.2386316 -0.00094472438 -0.0010667462 -0.0010166951 -0.00075073186 -9.2386316 0 1372235 -9.2386316 -9.2386316 2.3637048e-05 3.37246e-06 8.543786e-06 5.8994898e-05 -9.2386316 0 Loop time of 0.767588 on 1 procs for 328 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23863058375 -9.23863156908 -9.23863156908 Force two-norm initial, final = 0.00382545 1.80793e-07 Force max component initial, final = 0.00372488 1.56849e-07 Final line search alpha, max atom move = 1 1.56849e-07 Iterations, force evaluations = 328 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73143 | 0.73143 | 0.73143 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084562 | 0.0084562 | 0.0084562 | 0.0 | 1.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.04 Other | | 0.02734 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372235 -9.2394606 -9.2394606 -1.7844425 0.57825251 -0.16566089 -5.7659191 -9.2394606 0 1372300 -9.2394774 -9.2394774 -0.054125807 -0.048214714 -0.031605783 -0.082556924 -9.2394774 0 1372400 -9.2394777 -9.2394777 0.0083750727 0.013414005 0.011835139 -0.0001239255 -9.2394777 0 1372500 -9.2394777 -9.2394777 -0.0048357123 0.0034902173 -0.019589375 0.0015920206 -9.2394777 0 1372600 -9.2394777 -9.2394777 -3.5038436e-05 2.4001296e-05 -0.00015687821 2.7761611e-05 -9.2394777 0 1372663 -9.2394777 -9.2394777 7.5452927e-06 2.1862595e-05 -2.0787782e-06 2.8520613e-06 -9.2394777 0 Loop time of 1.07611 on 1 procs for 428 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 = -9.23946062445 -9.23947766437 -9.23947766437 Force two-norm initial, final = 0.0157117 8.99996e-08 Force max component initial, final = 0.0153295 5.81189e-08 Final line search alpha, max atom move = 1 5.81189e-08 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 95.67 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.07 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 1.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.03441 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372663 -9.2409272 -9.2409272 -3.1155067 0.95644895 -0.26816461 -10.034804 -9.2409272 0 1372700 -9.240976 -9.240976 0.14387396 0.048438721 0.0073308354 0.37585231 -9.240976 0 1372800 -9.2409798 -9.2409798 0.011465173 0.054243488 -0.015486172 -0.0043617973 -9.2409798 0 1372900 -9.2409798 -9.2409798 -0.0045321139 -0.0052310793 -0.0097348724 0.0013696101 -9.2409798 0 1373000 -9.2409798 -9.2409798 0.0028080944 -0.001326542 0.0046533722 0.0050974529 -9.2409798 0 1373100 -9.2409798 -9.2409798 0.00016011804 0.00089688117 0.00014455098 -0.00056107803 -9.2409798 0 1373150 -9.2409798 -9.2409798 8.3926272e-05 6.3985493e-05 8.1836783e-05 0.00010595654 -9.2409798 0 Loop time of 1.08713 on 1 procs for 487 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24092720353 -9.24097984961 -9.24097984961 Force two-norm initial, final = 0.02733 4.16197e-07 Force max component initial, final = 0.0266764 2.81673e-07 Final line search alpha, max atom move = 1 2.81673e-07 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 93.27 Neigh | 0.002912 | 0.002912 | 0.002912 | 0.0 | 0.27 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 1.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.05678 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373150 -9.2430516 -9.2430516 -4.4348481 1.2802802 -0.36591767 -14.218907 -9.2430516 0 1373200 -9.243156 -9.243156 -0.26972011 -1.1671219 1.5302904 -1.1723289 -9.243156 0 1373300 -9.2431591 -9.2431591 0.051418913 0.13568623 0.008223544 0.010346963 -9.2431591 0 1373400 -9.2431593 -9.2431593 0.041717551 -0.050168684 0.028285818 0.14703552 -9.2431593 0 1373500 -9.2431594 -9.2431594 -0.050451976 -0.087820963 -0.02750132 -0.036033644 -9.2431594 0 1373600 -9.2431594 -9.2431594 -0.022975913 -0.013739534 -0.031728433 -0.023459772 -9.2431594 0 1373700 -9.2431594 -9.2431594 -0.0035469893 -0.0029927909 -0.0056994529 -0.0019487242 -9.2431594 0 1373800 -9.2431594 -9.2431594 -0.00087265795 -0.0013546171 -0.0005153994 -0.00074795736 -9.2431594 0 1373840 -9.2431594 -9.2431594 -0.00032552285 -0.0006786894 0.0001598625 -0.00045774165 -9.2431594 0 Loop time of 2.57098 on 1 procs for 690 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 = -9.24305155656 -9.24315943828 -9.24315943828 Force two-norm initial, final = 0.0387063 2.31774e-06 Force max component initial, final = 0.0377933 1.80348e-06 Final line search alpha, max atom move = 1 1.80348e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4299 | 2.4299 | 2.4299 | 0.0 | 94.51 Neigh | 0.0049465 | 0.0049465 | 0.0049465 | 0.0 | 0.19 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 0.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.112 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373840 -9.245861 -9.245861 -5.7473703 1.5291938 -0.45603849 -18.315266 -9.245861 0 1373900 -9.2460399 -9.2460399 -0.090069662 0.43463757 -0.5430186 -0.16182795 -9.2460399 0 1374000 -9.2460424 -9.2460424 -0.009920595 -0.13843381 0.099463975 0.0092080537 -9.2460424 0 1374100 -9.2460431 -9.2460431 0.13115172 0.31372023 0.026531581 0.05320336 -9.2460431 0 1374200 -9.2460436 -9.2460436 0.17071039 0.21239221 0.12017647 0.17956249 -9.2460436 0 1374300 -9.2460438 -9.2460438 0.010031441 0.01447887 0.0034608031 0.012154649 -9.2460438 0 1374400 -9.2460438 -9.2460438 0.0004075119 0.00013167728 0.0002548337 0.00083602473 -9.2460438 0 1374500 -9.2460438 -9.2460438 0.00062979413 -0.00016179646 0.0014728971 0.00057828172 -9.2460438 0 1374569 -9.2460438 -9.2460438 4.9434943e-08 2.4439585e-07 1.9649983e-06 -2.0610893e-06 -9.2460438 0 Loop time of 1.80786 on 1 procs for 729 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24586099545 -9.24604379051 -9.24604379051 Force two-norm initial, final = 0.0498288 1.3679e-07 Force max component initial, final = 0.0486701 3.32484e-08 Final line search alpha, max atom move = 0.5 1.66242e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 94.35 Neigh | 0.0032873 | 0.0032873 | 0.0032873 | 0.0 | 0.18 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 1.08 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.07843 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1374569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374569 -9.2494128 -9.2494128 -6.4460168 2.470366 -0.41284593 -21.395571 -9.2494128 0 1374600 -9.2496612 -9.2496612 -0.18364941 -0.26273016 -0.10276491 -0.18545315 -9.2496612 0 1374700 -9.2496757 -9.2496757 2.0498678 1.0986771 1.6230136 3.4279125 -9.2496757 0 1374800 -9.249678 -9.249678 -0.032141176 -0.066424763 0.013015833 -0.043014598 -9.249678 0 1374900 -9.2496781 -9.2496781 -0.0093211836 -0.049341452 0.00026314474 0.021114757 -9.2496781 0 1375000 -9.2496781 -9.2496781 -0.0017081456 0.017056514 0.0055801055 -0.027761056 -9.2496781 0 1375100 -9.2496781 -9.2496781 0.010867186 0.026087681 0.010965811 -0.0044519338 -9.2496781 0 1375200 -9.2496781 -9.2496781 0.0041231172 0.0048778138 0.0032545153 0.0042370223 -9.2496781 0 1375300 -9.2496781 -9.2496781 -0.00018298587 -0.00019303364 -0.00034451505 -1.1408908e-05 -9.2496781 0 1375400 -9.2496781 -9.2496781 -4.2574429e-06 -4.7916125e-06 -1.2057598e-05 4.0768814e-06 -9.2496781 0 1375482 -9.2496781 -9.2496781 -1.2541996e-06 1.2713441e-06 -6.158896e-07 -4.4180534e-06 -9.2496781 0 Loop time of 2.71338 on 1 procs for 913 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24941280316 -9.24967811055 -9.24967811055 Force two-norm initial, final = 0.0584495 1.2338e-08 Force max component initial, final = 0.0568385 1.1737e-08 Final line search alpha, max atom move = 1 1.1737e-08 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5526 | 2.5526 | 2.5526 | 0.0 | 94.07 Neigh | 0.006918 | 0.006918 | 0.006918 | 0.0 | 0.25 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 1.52 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.1116 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1375482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375482 -9.2536925 -9.2536925 -8.3277316 1.6720155 -0.59119695 -26.064013 -9.2536925 0 1375500 -9.2540264 -9.2540264 -0.46685367 -0.31619487 -0.61458846 -0.46977768 -9.2540264 0 1375600 -9.254076 -9.254076 0.54017776 1.2286384 0.39783832 -0.0059434718 -9.254076 0 1375700 -9.254079 -9.254079 0.13002343 0.12167435 0.11846536 0.14993057 -9.254079 0 1375800 -9.2540794 -9.2540794 0.088740544 0.10370296 0.037344102 0.12517457 -9.2540794 0 1375900 -9.2540797 -9.2540797 0.0008084307 0.00068811884 0.00056040301 0.0011767703 -9.2540797 0 1376000 -9.2540797 -9.2540797 0.00012245963 -0.00010089355 0.00049671123 -2.843879e-05 -9.2540797 0 1376099 -9.2540797 -9.2540797 -1.8510765e-05 -0.00011774757 4.0674563e-05 2.1540709e-05 -9.2540797 0 Loop time of 2.73252 on 1 procs for 617 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25369251356 -9.25407972293 -9.25407972293 Force two-norm initial, final = 0.070806 3.37752e-07 Force max component initial, final = 0.0692169 3.12545e-07 Final line search alpha, max atom move = 1 3.12545e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6463 | 2.6463 | 2.6463 | 0.0 | 96.85 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 0.58 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 0.62 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.02 Other | | 0.05255 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1376099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376099 -9.2587247 -9.2587247 -9.2154681 2.1270137 -0.40361527 -29.369803 -9.2587247 0 1376100 -9.2587456 -9.2587456 4.1638467 6.8081629 5.7520529 -0.068675658 -9.2587456 0 1376200 -9.2591976 -9.2591976 1.0539503 0.50846581 0.96518812 1.688197 -9.2591976 0 1376300 -9.2592164 -9.2592164 0.21158823 0.39900846 0.10506153 0.1306947 -9.2592164 0 1376400 -9.2592199 -9.2592199 0.099983754 -0.19217272 0.16846181 0.32366217 -9.2592199 0 1376500 -9.2592281 -9.2592281 0.16671116 0.41873372 -0.02469483 0.10609457 -9.2592281 0 1376600 -9.2592282 -9.2592282 0.0025696204 -0.00040399498 0.0044481387 0.0036647175 -9.2592282 0 1376700 -9.2592282 -9.2592282 0.0020262232 0.0047355355 0.00062484058 0.00071829349 -9.2592282 0 1376726 -9.2592282 -9.2592282 0.00018921951 0.0001446972 0.00043213192 -9.1705984e-06 -9.2592282 0 Loop time of 1.60823 on 1 procs for 627 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2587246602 -9.25922818896 -9.25922818896 Force two-norm initial, final = 0.0798199 1.46915e-06 Force max component initial, final = 0.0779626 1.14662e-06 Final line search alpha, max atom move = 1 1.14662e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 91.85 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 0.73 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 2.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.0856 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1376726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376726 -9.264518 -9.264518 -10.618771 1.0911223 -0.545846 -32.40159 -9.264518 0 1376800 -9.2651382 -9.2651382 0.43654965 -0.10765523 -0.51764066 1.9349449 -9.2651382 0 1376900 -9.2651436 -9.2651436 0.085199228 0.070608938 0.032848818 0.15213993 -9.2651436 0 1377000 -9.2651437 -9.2651437 9.196774e-05 -0.0062871089 0.0025918327 0.0039711794 -9.2651437 0 1377100 -9.2651438 -9.2651438 0.0029151694 0.0043161409 0.003272444 0.0011569233 -9.2651438 0 1377200 -9.2651438 -9.2651438 -0.0027751059 -0.0057517087 -0.0054817206 0.0029081116 -9.2651438 0 1377300 -9.2651438 -9.2651438 0.00028127439 0.00024078519 0.00017982717 0.00042321082 -9.2651438 0 1377400 -9.2651438 -9.2651438 7.3762927e-08 1.2513365e-06 6.6375984e-07 -1.6938076e-06 -9.2651438 0 1377405 -9.2651438 -9.2651438 -1.053935e-06 -1.7289001e-06 -2.9515462e-06 1.5186412e-06 -9.2651438 0 Loop time of 1.8507 on 1 procs for 679 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26451796113 -9.26514375923 -9.26514375923 Force two-norm initial, final = 0.0878887 1.02984e-08 Force max component initial, final = 0.0859701 7.82737e-09 Final line search alpha, max atom move = 1 7.82737e-09 Iterations, force evaluations = 679 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 94.78 Neigh | 0.015172 | 0.015172 | 0.015172 | 0.0 | 0.82 Comm | 0.019905 | 0.019905 | 0.019905 | 0.0 | 1.08 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.06067 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 1377405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377405 -9.2709432 -9.2709432 -11.117536 0.53886859 -0.32749159 -33.563984 -9.2709432 0 1377500 -9.2716556 -9.2716556 0.57945892 0.37868444 0.64857221 0.71112011 -9.2716556 0 1377600 -9.2716602 -9.2716602 -0.041028526 -0.13010149 -0.035246657 0.042262568 -9.2716602 0 1377700 -9.2716606 -9.2716606 -0.11442322 0.0045962825 -0.36199995 0.014133996 -9.2716606 0 1377800 -9.2716614 -9.2716614 -0.068154357 -0.069086902 -0.048929339 -0.086446831 -9.2716614 0 1377900 -9.2716615 -9.2716615 -0.021599859 -0.021755221 -0.059933904 0.016889549 -9.2716615 0 1378000 -9.2716615 -9.2716615 0.00041496361 -0.00026257596 -0.0013584203 0.0028658871 -9.2716615 0 1378100 -9.2716615 -9.2716615 0.0013317504 0.0017715897 0.0011073662 0.0011162953 -9.2716615 0 1378200 -9.2716615 -9.2716615 0.00084011003 0.00069108646 0.00053624433 0.0012929993 -9.2716615 0 1378300 -9.2716615 -9.2716615 4.0706847e-05 4.895592e-05 4.1425942e-05 3.1738679e-05 -9.2716615 0 1378400 -9.2716615 -9.2716615 2.4512285e-08 3.571701e-08 1.0860432e-07 -7.0784479e-08 -9.2716615 0 1378466 -9.2716615 -9.2716615 1.2493092e-10 -9.7759423e-11 -1.3688978e-09 1.84145e-09 -9.2716615 0 Loop time of 3.11371 on 1 procs for 1061 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27094324298 -9.27166150945 -9.27166150945 Force two-norm initial, final = 0.0910762 2.20472e-11 Force max component initial, final = 0.0890055 4.88333e-12 Final line search alpha, max atom move = 0.5 2.44166e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9331 | 2.9331 | 2.9331 | 0.0 | 94.20 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.57 Comm | 0.032137 | 0.032137 | 0.032137 | 0.0 | 1.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.04 Other | | 0.1292 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1378466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378466 -9.2777086 -9.2777086 -12.002479 -1.3384055 -0.040697293 -34.628333 -9.2777086 0 1378500 -9.278396 -9.278396 -0.31529434 -0.83762158 -0.15608387 0.047822443 -9.278396 0 1378600 -9.2784445 -9.2784445 -0.039073311 -0.16114634 0.64471332 -0.60078691 -9.2784445 0 1378700 -9.2784461 -9.2784461 0.031408248 0.021288883 0.032784227 0.040151636 -9.2784461 0 1378800 -9.2784462 -9.2784462 -0.0022393228 0.00024231759 -0.0054830589 -0.0014772271 -9.2784462 0 1378900 -9.2784462 -9.2784462 0.0013520215 0.0017676052 -3.577566e-05 0.0023242348 -9.2784462 0 1379000 -9.2784462 -9.2784462 0.00085923064 0.00085884617 0.00088701246 0.0008318333 -9.2784462 0 1379100 -9.2784462 -9.2784462 0.00023889357 0.00013768529 0.00047271195 0.00010628347 -9.2784462 0 1379172 -9.2784462 -9.2784462 -2.0558314e-07 -1.1725636e-05 1.221139e-05 -1.1025042e-06 -9.2784462 0 Loop time of 1.5448 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 = -9.27770861804 -9.2784462071 -9.2784462071 Force two-norm initial, final = 0.0939404 2.76495e-07 Force max component initial, final = 0.0917758 6.86189e-08 Final line search alpha, max atom move = 0.5 3.43094e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 93.90 Neigh | 0.014081 | 0.014081 | 0.014081 | 0.0 | 0.91 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 1.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.05972 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 1379172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379172 -9.2842102 -9.2842102 -11.003349 -1.8425703 0.74083492 -31.908313 -9.2842102 0 1379200 -9.2847759 -9.2847759 0.4966057 0.49311401 0.49431225 0.50239084 -9.2847759 0 1379300 -9.2848323 -9.2848323 0.07798922 -0.079870327 0.72089664 -0.40705865 -9.2848323 0 1379400 -9.2848376 -9.2848376 -0.30880085 -0.4338763 -0.52508455 0.032558286 -9.2848376 0 1379500 -9.2848401 -9.2848401 -0.0098886013 0.42089219 -0.11643498 -0.33412301 -9.2848401 0 1379600 -9.2848421 -9.2848421 0.010541682 0.0072252651 0.030775567 -0.0063757869 -9.2848421 0 1379676 -9.2848421 -9.2848421 -2.5395453e-05 0.00020582388 -0.00056229878 0.00028028853 -9.2848421 0 Loop time of 1.17602 on 1 procs for 504 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 = -9.28421019697 -9.28484209808 -9.28484209808 Force two-norm initial, final = 0.0866737 1.85981e-06 Force max component initial, final = 0.0845206 1.48876e-06 Final line search alpha, max atom move = 1 1.48876e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 94.25 Neigh | 0.0096333 | 0.0096333 | 0.0096333 | 0.0 | 0.82 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 1.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.04 Other | | 0.04322 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1379676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379676 -9.2896163 -9.2896163 -8.7120726 -2.5641526 1.9599336 -25.531999 -9.2896163 0 1379700 -9.2899765 -9.2899765 -3.0123148 -5.1521466 -0.010431323 -3.8743666 -9.2899765 0 1379800 -9.2900185 -9.2900185 -0.070881286 -0.10476804 0.17837298 -0.28624881 -9.2900185 0 1379900 -9.2900189 -9.2900189 0.0086864202 0.024003863 0.056823857 -0.054768459 -9.2900189 0 1380000 -9.290019 -9.290019 0.061591851 0.071154111 0.025729121 0.087892321 -9.290019 0 1380100 -9.290019 -9.290019 0.0010813118 0.00085282885 0.0002694601 0.0021216463 -9.290019 0 1380200 -9.290019 -9.290019 2.2086982e-07 7.5080028e-07 9.0961263e-06 -9.1843171e-06 -9.290019 0 1380207 -9.290019 -9.290019 -9.3078077e-07 -9.9032911e-07 -5.4758408e-07 -1.2544291e-06 -9.290019 0 Loop time of 1.79124 on 1 procs for 531 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2896163186 -9.29001900111 -9.29001900111 Force two-norm initial, final = 0.0697646 5.25466e-09 Force max component initial, final = 0.0675982 3.32152e-09 Final line search alpha, max atom move = 0.5 1.66076e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 93.71 Neigh | 0.012078 | 0.012078 | 0.012078 | 0.0 | 0.67 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 2.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.03 Other | | 0.06126 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1380207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380207 -9.2929868 -9.2929868 -5.5944734 -4.6406312 3.3125252 -15.455314 -9.2929868 0 1380300 -9.2931306 -9.2931306 -0.17396406 0.080427562 -0.24377705 -0.35854268 -9.2931306 0 1380400 -9.2931312 -9.2931312 0.015710586 0.051335753 -0.044853184 0.04064919 -9.2931312 0 1380500 -9.2931313 -9.2931313 -0.0049968031 -0.0030315146 -0.0044475287 -0.0075113659 -9.2931313 0 1380600 -9.2931313 -9.2931313 -0.035826213 -0.032379688 -0.04504954 -0.030049409 -9.2931313 0 1380700 -9.2931313 -9.2931313 0.0001195801 -0.00036799091 0.00012108666 0.00060564455 -9.2931313 0 1380800 -9.2931313 -9.2931313 -1.1722531e-06 -1.417393e-05 2.5166202e-05 -1.4509031e-05 -9.2931313 0 1380900 -9.2931313 -9.2931313 -5.2452458e-06 4.0386279e-06 -1.241736e-05 -7.3570048e-06 -9.2931313 0 1380913 -9.2931313 -9.2931313 -8.3131816e-09 -2.0830354e-08 -2.9766175e-09 -1.1325736e-09 -9.2931313 0 Loop time of 1.79456 on 1 procs for 706 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29298679183 -9.29313130354 -9.29313130354 Force two-norm initial, final = 0.0445536 4.15712e-09 Force max component initial, final = 0.0409045 1.03808e-09 Final line search alpha, max atom move = 0.5 5.19038e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 94.61 Neigh | 0.0072207 | 0.0072207 | 0.0072207 | 0.0 | 0.40 Comm | 0.030863 | 0.030863 | 0.030863 | 0.0 | 1.72 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.04 Other | | 0.05792 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1380913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380913 -9.2937165 -9.2937165 -2.0988556 -5.6315465 4.8618613 -5.5268815 -9.2937165 0 1381000 -9.2937262 -9.2937262 -0.22346479 -0.07914596 -0.0027843024 -0.58846409 -9.2937262 0 1381100 -9.2937267 -9.2937267 0.028514335 0.064146649 -0.028149858 0.049546212 -9.2937267 0 1381200 -9.2937268 -9.2937268 0.0065384323 0.004797533 -0.0037546375 0.018572401 -9.2937268 0 1381300 -9.2937268 -9.2937268 0.004716434 0.0055921895 0.015832257 -0.0072751442 -9.2937268 0 1381400 -9.2937268 -9.2937268 -1.1627609e-05 -0.00021878767 6.8354609e-05 0.00011555024 -9.2937268 0 1381467 -9.2937268 -9.2937268 4.2310111e-05 0.00014204467 2.303574e-05 -3.8150082e-05 -9.2937268 0 Loop time of 1.16729 on 1 procs for 554 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 = -9.2937165454 -9.2937267839 -9.2937267839 Force two-norm initial, final = 0.0245922 3.94866e-07 Force max component initial, final = 0.0149014 3.75877e-07 Final line search alpha, max atom move = 1 3.75877e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 93.54 Neigh | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.09 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 1.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.04 Other | | 0.05985 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381467 -9.2919491 -9.2919491 3.2220567 -6.10365 6.1199302 9.6498901 -9.2919491 0 1381500 -9.2920005 -9.2920005 0.20386142 0.19695794 0.20213059 0.21249572 -9.2920005 0 1381600 -9.2920049 -9.2920049 0.059701764 0.34503909 0.22652404 -0.39245784 -9.2920049 0 1381700 -9.292006 -9.292006 -0.028122423 0.012210005 0.13034136 -0.22691864 -9.292006 0 1381800 -9.2920065 -9.2920065 0.12801364 0.15630066 0.10217098 0.12556929 -9.2920065 0 1381900 -9.2920068 -9.2920068 0.00030728183 -0.0023464588 0.00032749983 0.0029408045 -9.2920068 0 1382000 -9.2920068 -9.2920068 0.00013029942 0.00062308837 -4.3100962e-05 -0.00018908915 -9.2920068 0 1382100 -9.2920068 -9.2920068 1.7426026e-05 -2.6205804e-05 6.0049298e-05 1.8434585e-05 -9.2920068 0 1382173 -9.2920068 -9.2920068 -6.2108679e-07 -8.3754478e-07 -2.8444985e-07 -7.4126574e-07 -9.2920068 0 Loop time of 1.55113 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 = -9.29194910842 -9.29200678213 -9.29200678213 Force two-norm initial, final = 0.0347624 6.95887e-08 Force max component initial, final = 0.0255323 1.60456e-08 Final line search alpha, max atom move = 0.5 8.02282e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 93.84 Neigh | 0.020568 | 0.020568 | 0.020568 | 0.0 | 1.33 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 1.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.05622 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1382173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382173 -9.2885214 -9.2885214 6.4262736 -5.9820093 6.6259814 18.634849 -9.2885214 0 1382200 -9.2886959 -9.2886959 -1.4951626 -1.6678448 -2.4520986 -0.36554426 -9.2886959 0 1382300 -9.2887068 -9.2887068 0.38633916 0.28058975 0.72706773 0.15136 -9.2887068 0 1382400 -9.288708 -9.288708 -0.066320864 -0.022690372 -0.032155971 -0.14411625 -9.288708 0 1382500 -9.2887083 -9.2887083 -0.098243138 -0.12825152 -0.13944034 -0.02703756 -9.2887083 0 1382600 -9.2887095 -9.2887095 -0.081265465 -0.24539555 0.010515726 -0.0089165724 -9.2887095 0 1382700 -9.2887095 -9.2887095 0.00085076253 -0.0017282403 -0.0010480327 0.0053285605 -9.2887095 0 1382800 -9.2887095 -9.2887095 -0.00019574074 0.00091717933 -0.0013591677 -0.00014523384 -9.2887095 0 1382900 -9.2887095 -9.2887095 -3.973164e-06 -2.1778895e-05 1.1684227e-05 -1.8248233e-06 -9.2887095 0 1383000 -9.2887095 -9.2887095 2.6688192e-07 6.9216755e-07 9.5667025e-07 -8.4819203e-07 -9.2887095 0 1383100 -9.2887095 -9.2887095 4.5329777e-10 1.5670345e-09 -1.9976039e-10 -7.3807699e-12 -9.2887095 0 1383182 -9.2887095 -9.2887095 3.5831872e-11 3.0143758e-11 4.7455356e-11 2.9896504e-11 -9.2887095 0 Loop time of 2.63489 on 1 procs for 1009 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28852137224 -9.28870950333 -9.28870950333 Force two-norm initial, final = 0.0557979 2.49998e-13 Force max component initial, final = 0.0493125 1.25593e-13 Final line search alpha, max atom move = 1 1.25593e-13 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4938 | 2.4938 | 2.4938 | 0.0 | 94.64 Neigh | 0.0046887 | 0.0046887 | 0.0046887 | 0.0 | 0.18 Comm | 0.025543 | 0.025543 | 0.025543 | 0.0 | 0.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.03 Other | | 0.1098 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1383182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383182 -9.2920963 -9.2920963 -6.4135731 -1.2255053 -0.097137109 -17.918077 -9.2920963 0 1383200 -9.2922655 -9.2922655 -0.18959997 -0.58127084 1.3139926 -1.3015217 -9.2922655 0 1383300 -9.2922906 -9.2922906 -0.11208282 -0.12903183 -0.3253138 0.11809718 -9.2922906 0 1383400 -9.2922911 -9.2922911 -0.22188041 -0.31198163 -0.30095519 -0.052704405 -9.2922911 0 1383500 -9.2922923 -9.2922923 0.12320404 0.23127151 0.062776244 0.075564362 -9.2922923 0 1383600 -9.2922929 -9.2922929 0.0020765743 -0.01491218 0.012768205 0.0083736986 -9.2922929 0 1383700 -9.2922929 -9.2922929 0.010895364 0.012089961 0.015108465 0.0054876669 -9.2922929 0 1383800 -9.2922929 -9.2922929 0.0012439288 0.0028835916 0.00033346435 0.00051473046 -9.2922929 0 1383900 -9.2922929 -9.2922929 0.011190504 0.0098917516 0.012200184 0.011479577 -9.2922929 0 1384000 -9.2922929 -9.2922929 -6.7663765e-05 -0.00013478811 -8.8330266e-05 2.0127079e-05 -9.2922929 0 1384100 -9.2922929 -9.2922929 -2.6612981e-06 -1.4310428e-06 -1.0995512e-06 -5.4533003e-06 -9.2922929 0 1384200 -9.2922929 -9.2922929 1.5529884e-07 1.7124642e-07 1.4142448e-07 1.5322561e-07 -9.2922929 0 1384245 -9.2922929 -9.2922929 6.7184902e-10 3.5930854e-10 5.0761502e-10 1.1486235e-09 -9.2922929 0 Loop time of 2.44202 on 1 procs for 1063 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29209626494 -9.29229294472 -9.29229294472 Force two-norm initial, final = 0.0487069 3.28481e-11 Force max component initial, final = 0.0474272 8.29973e-12 Final line search alpha, max atom move = 0.5 4.14987e-12 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 94.13 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 0.42 Comm | 0.047115 | 0.047115 | 0.047115 | 0.0 | 1.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.08486 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1384245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384245 -9.2883551 -9.2883551 7.9590896 -5.4926465 7.3981863 21.971729 -9.2883551 0 1384300 -9.2886063 -9.2886063 -1.663838 -1.6919747 -1.4857471 -1.8137922 -9.2886063 0 1384400 -9.2886107 -9.2886107 -0.0059744907 -0.0028092496 -0.0011426779 -0.013971544 -9.2886107 0 1384500 -9.2886108 -9.2886108 -0.0017499341 -0.0046394419 -0.00057557889 -3.4781528e-05 -9.2886108 0 1384600 -9.2886108 -9.2886108 0.00013832742 0.00013472488 0.00012912956 0.00015112783 -9.2886108 0 1384610 -9.2886108 -9.2886108 6.2563829e-06 1.1795122e-05 1.4181299e-05 -7.2072719e-06 -9.2886108 0 Loop time of 1.12681 on 1 procs for 365 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28835507802 -9.28861078014 -9.28861078014 Force two-norm initial, final = 0.0642837 1.43483e-07 Force max component initial, final = 0.0581395 3.75325e-08 Final line search alpha, max atom move = 0.5 1.87663e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 90.67 Neigh | 0.0035491 | 0.0035491 | 0.0035491 | 0.0 | 0.31 Comm | 0.010267 | 0.010267 | 0.010267 | 0.0 | 0.91 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.015639 | 0.015639 | 0.015639 | 0.0 | 1.39 Other | | 0.07566 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1384610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384610 -9.2843762 -9.2843762 7.9641117 -5.4735901 6.715326 22.650599 -9.2843762 0 1384700 -9.2846402 -9.2846402 -0.17964286 -0.47910039 0.11075463 -0.17058282 -9.2846402 0 1384800 -9.2846408 -9.2846408 -0.050705969 -0.0746863 -0.066339146 -0.011092462 -9.2846408 0 1384900 -9.2846412 -9.2846412 -0.060149337 -0.089301669 -0.012725647 -0.078420694 -9.2846412 0 1385000 -9.2846416 -9.2846416 0.011730983 0.010038234 0.0073185265 0.017836187 -9.2846416 0 1385100 -9.2846417 -9.2846417 0.022808187 0.018938891 0.013295617 0.036190052 -9.2846417 0 1385200 -9.2846417 -9.2846417 7.1949634e-05 8.398009e-05 1.066924e-05 0.00012119957 -9.2846417 0 1385223 -9.2846417 -9.2846417 -7.4967327e-05 0.00048124896 -0.00021707808 -0.00048907286 -9.2846417 0 Loop time of 1.67945 on 1 procs for 613 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2843762122 -9.28464167 -9.28464167 Force two-norm initial, final = 0.0655742 1.90858e-06 Force max component initial, final = 0.059954 1.29446e-06 Final line search alpha, max atom move = 1 1.29446e-06 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5956 | 1.5956 | 1.5956 | 0.0 | 95.01 Neigh | 0.0048003 | 0.0048003 | 0.0048003 | 0.0 | 0.29 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 1.09 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.04 Other | | 0.05993 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1385223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385223 -9.2806421 -9.2806421 7.5819698 -4.5599479 5.7530771 21.55278 -9.2806421 0 1385300 -9.2808777 -9.2808777 0.038326344 0.046148824 0.19561537 -0.12678516 -9.2808777 0 1385400 -9.280879 -9.280879 -0.22890942 -0.253219 -0.13537941 -0.29812985 -9.280879 0 1385500 -9.2808793 -9.2808793 -0.0090644051 -0.090549444 0.0026210832 0.060735146 -9.2808793 0 1385600 -9.2808794 -9.2808794 0.14008172 0.12914029 0.15750241 0.13360245 -9.2808794 0 1385700 -9.2808794 -9.2808794 -0.0041398014 -0.0014411639 -0.00084999694 -0.010128243 -9.2808794 0 1385800 -9.2808795 -9.2808795 -0.00035255418 -0.00096465791 -0.0013083069 0.0012153022 -9.2808795 0 1385900 -9.2808795 -9.2808795 0.00041184418 0.00043627214 0.00036294313 0.00043631727 -9.2808795 0 1385984 -9.2808795 -9.2808795 -2.743921e-07 1.0656804e-07 2.0562811e-07 -1.1353725e-06 -9.2808795 0 Loop time of 2.35098 on 1 procs for 761 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 = -9.28064207755 -9.28087945012 -9.28087945012 Force two-norm initial, final = 0.0615946 2.46591e-08 Force max component initial, final = 0.0570647 5.64999e-09 Final line search alpha, max atom move = 0.5 2.825e-09 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2074 | 2.2074 | 2.2074 | 0.0 | 93.89 Neigh | 0.005506 | 0.005506 | 0.005506 | 0.0 | 0.23 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 1.62 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Other | | 0.09896 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385984 -9.2774507 -9.2774507 6.2326035 -4.161835 4.3549904 18.504655 -9.2774507 0 1386000 -9.2775997 -9.2775997 -1.7034207 0.43617067 -2.3818444 -3.1645883 -9.2775997 0 1386100 -9.2776234 -9.2776234 0.14958087 0.0058178358 0.4017427 0.041182066 -9.2776234 0 1386200 -9.2776241 -9.2776241 0.064454867 0.1236312 0.084060176 -0.014326778 -9.2776241 0 1386300 -9.2776246 -9.2776246 0.096898773 0.19290302 0.075098091 0.022695209 -9.2776246 0 1386400 -9.2776252 -9.2776252 -0.0077957343 -0.0013713339 -0.0032616168 -0.018754252 -9.2776252 0 1386500 -9.2776252 -9.2776252 -0.00045283721 -4.1274296e-05 0.00018273591 -0.0014999732 -9.2776252 0 1386600 -9.2776252 -9.2776252 -0.0012785021 -0.00014331148 -0.0015972376 -0.0020949571 -9.2776252 0 1386669 -9.2776252 -9.2776252 6.0707528e-06 -1.2640422e-05 3.2507467e-06 2.7601933e-05 -9.2776252 0 Loop time of 2.11599 on 1 procs for 685 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27745066488 -9.27762516082 -9.27762516082 Force two-norm initial, final = 0.0526497 1.72382e-07 Force max component initial, final = 0.0490081 7.30985e-08 Final line search alpha, max atom move = 1 7.30985e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9927 | 1.9927 | 1.9927 | 0.0 | 94.18 Neigh | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.11 Comm | 0.034175 | 0.034175 | 0.034175 | 0.0 | 1.62 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.08604 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1386669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386669 -9.2749438 -9.2749438 5.1496436 -2.7215756 3.4983617 14.672145 -9.2749438 0 1386700 -9.2750465 -9.2750465 0.10610441 -0.3185428 0.28270531 0.35415071 -9.2750465 0 1386800 -9.2750537 -9.2750537 -0.051067824 0.0073581243 -0.12072776 -0.039833834 -9.2750537 0 1386900 -9.2750537 -9.2750537 -0.0091283602 0.061959642 0.001540778 -0.0908855 -9.2750537 0 1387000 -9.2750538 -9.2750538 -0.00055605405 -0.0021591958 0.0011522474 -0.00066121374 -9.2750538 0 1387096 -9.2750538 -9.2750538 -0.00019071968 -0.00070302645 -1.1881656e-06 0.00013205557 -9.2750538 0 Loop time of 0.951997 on 1 procs for 427 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27494379034 -9.2750537566 -9.2750537566 Force two-norm initial, final = 0.0414739 1.90803e-06 Force max component initial, final = 0.0388673 1.86282e-06 Final line search alpha, max atom move = 1 1.86282e-06 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89339 | 0.89339 | 0.89339 | 0.0 | 93.84 Neigh | 0.0059497 | 0.0059497 | 0.0059497 | 0.0 | 0.62 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 1.13 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.04142 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1387096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387096 -9.2731837 -9.2731837 3.5888241 -1.5404103 2.0858131 10.22107 -9.2731837 0 1387100 -9.2731908 -9.2731908 -4.1052289 -7.8506168 -7.9749013 3.5098315 -9.2731908 0 1387200 -9.2732372 -9.2732372 0.24979382 0.49170366 0.62553938 -0.36786156 -9.2732372 0 1387300 -9.2732374 -9.2732374 -0.013135733 -0.012157043 -0.025267906 -0.0019822504 -9.2732374 0 1387400 -9.2732374 -9.2732374 0.00077971255 0.00051575731 0.0017050362 0.00011834416 -9.2732374 0 1387451 -9.2732374 -9.2732374 -6.7450713e-06 -5.5201957e-06 -7.3542405e-06 -7.3607778e-06 -9.2732374 0 Loop time of 0.79627 on 1 procs for 355 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27318369872 -9.27323738225 -9.27323738225 Force two-norm initial, final = 0.0285447 6.76324e-07 Force max component initial, final = 0.0270816 1.59697e-07 Final line search alpha, max atom move = 0.5 7.98485e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75723 | 0.75723 | 0.75723 | 0.0 | 95.10 Neigh | 0.0032773 | 0.0032773 | 0.0032773 | 0.0 | 0.41 Comm | 0.0087719 | 0.0087719 | 0.0087719 | 0.0 | 1.10 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.04 Other | | 0.02663 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387451 -9.272206 -9.272206 2.5848448 -0.34936752 1.6520106 6.4518912 -9.272206 0 1387500 -9.2722242 -9.2722242 0.073621755 0.17561802 0.040429617 0.004817624 -9.2722242 0 1387600 -9.2722249 -9.2722249 -0.0056430042 0.0037373351 -0.010014164 -0.010652184 -9.2722249 0 1387700 -9.2722249 -9.2722249 -0.0064032266 0.016272311 -0.023487082 -0.011994908 -9.2722249 0 1387800 -9.2722249 -9.2722249 -3.7673862e-05 -2.9969119e-06 -7.265449e-05 -3.7370185e-05 -9.2722249 0 1387900 -9.2722249 -9.2722249 -2.8698381e-06 7.9027814e-06 -1.7305442e-05 7.9314655e-07 -9.2722249 0 1388000 -9.2722249 -9.2722249 5.9835664e-07 1.1761507e-05 -1.8751856e-05 8.7854182e-06 -9.2722249 0 1388100 -9.2722249 -9.2722249 2.838688e-06 6.9718978e-06 -9.4110595e-06 1.0955226e-05 -9.2722249 0 1388157 -9.2722249 -9.2722249 1.0103567e-09 -2.3048674e-08 1.1805587e-08 1.4274157e-08 -9.2722249 0 Loop time of 1.4748 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 = -9.2722059579 -9.27222487462 -9.27222487462 Force two-norm initial, final = 0.0179769 1.23972e-09 Force max component initial, final = 0.0170973 2.49235e-10 Final line search alpha, max atom move = 0.5 1.24617e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 94.62 Neigh | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 0.22 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 1.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.05721 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1388157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388157 -9.2720573 -9.2720573 -0.318874 -0.54341139 -0.37678479 -0.036425816 -9.2720573 0 1388200 -9.2720575 -9.2720575 0.00045910721 0.0023485252 0.0010295946 -0.0020007981 -9.2720575 0 1388300 -9.2720575 -9.2720575 1.3140867e-05 -3.2081489e-07 3.2648944e-05 7.0944724e-06 -9.2720575 0 1388400 -9.2720575 -9.2720575 1.1724547e-05 1.4194552e-05 3.2977862e-06 1.7681302e-05 -9.2720575 0 1388417 -9.2720575 -9.2720575 -8.4701881e-07 1.9522385e-06 -2.385435e-06 -2.1078599e-06 -9.2720575 0 Loop time of 0.574228 on 1 procs for 260 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27205733461 -9.27205746745 -9.27205746745 Force two-norm initial, final = 0.0017933 1.13043e-08 Force max component initial, final = 0.00144017 6.32195e-09 Final line search alpha, max atom move = 1 6.32195e-09 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067194 | 0.0067194 | 0.0067194 | 0.0 | 1.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.04 Other | | 0.02128 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388417 -9.2726815 -9.2726815 -1.2748739 0.68476857 -0.79589034 -3.7134998 -9.2726815 0 1388500 -9.2726888 -9.2726888 0.031769755 0.12399695 0.16090216 -0.18958985 -9.2726888 0 1388600 -9.272689 -9.272689 -0.019274855 -0.048491348 -0.0081249235 -0.0012082922 -9.272689 0 1388700 -9.272689 -9.272689 0.010574394 0.0098616344 0.0043767495 0.0174848 -9.272689 0 1388800 -9.272689 -9.272689 0.0065044107 0.0029979401 0.0048828747 0.011632417 -9.272689 0 1388900 -9.272689 -9.272689 0.0017284477 0.0016022291 0.0013225504 0.0022605636 -9.272689 0 1389000 -9.272689 -9.272689 0.00065617429 0.00093887296 0.00086369115 0.00016595877 -9.272689 0 1389100 -9.272689 -9.272689 0.00013330045 0.0002428279 0.00021550446 -5.8431025e-05 -9.272689 0 1389123 -9.272689 -9.272689 -1.1354751e-07 -3.0369795e-07 1.5121217e-07 -1.8815676e-07 -9.272689 0 Loop time of 1.68188 on 1 procs for 706 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2726815021 -9.27268900574 -9.27268900574 Force two-norm initial, final = 0.0104467 3.88483e-08 Force max component initial, final = 0.00984158 8.13727e-09 Final line search alpha, max atom move = 0.5 4.06864e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5888 | 1.5888 | 1.5888 | 0.0 | 94.47 Neigh | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 1.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.04 Other | | 0.07395 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389123 -9.2740743 -9.2740743 -2.7905268 1.1921811 -1.4975523 -8.0662093 -9.2740743 0 1389200 -9.2741099 -9.2741099 -0.26283644 0.027806853 -0.34652811 -0.46978806 -9.2741099 0 1389300 -9.2741102 -9.2741102 0.052707219 0.020516151 0.074832832 0.062772674 -9.2741102 0 1389400 -9.2741103 -9.2741103 -0.055362205 -0.09033684 -0.017984045 -0.05776573 -9.2741103 0 1389500 -9.2741103 -9.2741103 -0.051633473 -0.054223414 -0.066219273 -0.034457732 -9.2741103 0 1389600 -9.2741103 -9.2741103 -7.484296e-05 -0.00048181281 -0.00023746798 0.00049475191 -9.2741103 0 1389700 -9.2741103 -9.2741103 0.00024941808 3.6779265e-05 -0.00012766773 0.00083914272 -9.2741103 0 1389800 -9.2741103 -9.2741103 0.00014804909 0.00020271341 0.00015380056 8.7633289e-05 -9.2741103 0 1389829 -9.2741103 -9.2741103 -5.5474262e-09 -5.8609624e-07 6.5693119e-07 -8.7477232e-08 -9.2741103 0 Loop time of 1.42589 on 1 procs for 706 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27407429638 -9.27411034158 -9.27411034158 Force two-norm initial, final = 0.0224526 2.03445e-08 Force max component initial, final = 0.0213761 4.17011e-09 Final line search alpha, max atom move = 0.5 2.08506e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 94.72 Neigh | 0.0022185 | 0.0022185 | 0.0022185 | 0.0 | 0.16 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 1.25 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.04 Other | | 0.05441 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389829 -9.2762292 -9.2762292 -4.2150628 2.2486165 -2.7795737 -12.114231 -9.2762292 0 1389900 -9.2763112 -9.2763112 0.16441478 0.4774918 0.09382969 -0.07807714 -9.2763112 0 1390000 -9.2763122 -9.2763122 0.034399999 -0.0040597255 0.053244149 0.054015573 -9.2763122 0 1390100 -9.2763122 -9.2763122 -0.0026023043 -0.0036663554 -0.0065249283 0.0023843709 -9.2763122 0 1390199 -9.2763122 -9.2763122 -0.00033747802 -0.0012861167 0.00044721985 -0.00017353721 -9.2763122 0 Loop time of 0.838606 on 1 procs for 370 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27622922196 -9.27631222735 -9.27631222735 Force two-norm initial, final = 0.0341884 3.64629e-06 Force max component initial, final = 0.0320998 3.40715e-06 Final line search alpha, max atom move = 1 3.40715e-06 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79477 | 0.79477 | 0.79477 | 0.0 | 94.77 Neigh | 0.0039628 | 0.0039628 | 0.0039628 | 0.0 | 0.47 Comm | 0.0095627 | 0.0095627 | 0.0095627 | 0.0 | 1.14 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.04 Other | | 0.02991 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390199 -9.2790897 -9.2790897 -4.5347873 4.3048339 -3.2151899 -14.694006 -9.2790897 0 1390200 -9.2790959 -9.2790959 2.4147849 4.5375795 2.0126136 0.69416156 -9.2790959 0 1390300 -9.2792186 -9.2792186 0.56841798 0.66052109 0.023264794 1.021468 -9.2792186 0 1390400 -9.2792217 -9.2792217 -0.20916129 -0.24926712 -0.34177837 -0.036438389 -9.2792217 0 1390500 -9.2792219 -9.2792219 0.00029508519 0.0032585561 -0.056495843 0.054122542 -9.2792219 0 1390600 -9.2792219 -9.2792219 -0.01751999 -0.025176379 -0.0020811392 -0.025302452 -9.2792219 0 1390700 -9.2792219 -9.2792219 -0.003049562 -0.007140255 -0.00057570784 -0.0014327232 -9.2792219 0 1390800 -9.2792219 -9.2792219 -0.005385542 -0.00079126624 -0.0077455957 -0.0076197639 -9.2792219 0 1390900 -9.2792219 -9.2792219 -0.0010062766 -0.00034842526 -0.0025268846 -0.00014351983 -9.2792219 0 1391000 -9.2792219 -9.2792219 -2.3633662e-05 0.00029867732 0.00023853105 -0.00060810935 -9.2792219 0 1391010 -9.2792219 -9.2792219 -0.0003618209 -0.00058995021 -0.00066440205 0.00016888954 -9.2792219 0 Loop time of 2.54662 on 1 procs for 811 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 = -9.27908974281 -9.27922190886 -9.27922190886 Force two-norm initial, final = 0.0423896 2.6496e-06 Force max component initial, final = 0.0389286 1.7599e-06 Final line search alpha, max atom move = 1 1.7599e-06 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3693 | 2.3693 | 2.3693 | 0.0 | 93.04 Neigh | 0.022989 | 0.022989 | 0.022989 | 0.0 | 0.90 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 1.69 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.1103 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1391010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391010 -9.2825447 -9.2825447 -6.451832 3.7402467 -4.667686 -18.428057 -9.2825447 0 1391100 -9.2827444 -9.2827444 0.13119854 0.23796958 0.13005501 0.025571028 -9.2827444 0 1391200 -9.2827449 -9.2827449 -0.037618614 -0.059742447 0.03707038 -0.090183775 -9.2827449 0 1391300 -9.282745 -9.282745 -0.020150408 -0.033982471 0.037889115 -0.06435787 -9.282745 0 1391400 -9.2827451 -9.2827451 0.00045163963 -0.030386631 0.049118166 -0.017376616 -9.2827451 0 1391500 -9.2827451 -9.2827451 -0.0077769339 -0.02622848 0.0044022179 -0.0015045391 -9.2827451 0 1391600 -9.2827451 -9.2827451 0.0049868479 0.0025864379 0.0090001762 0.0033739298 -9.2827451 0 1391700 -9.2827451 -9.2827451 -0.0047078299 -0.0049450667 -0.0046019533 -0.0045764698 -9.2827451 0 1391800 -9.2827451 -9.2827451 0.0013155458 0.0036771771 -0.0012434461 0.0015129065 -9.2827451 0 1391810 -9.2827451 -9.2827451 0.00011885994 0.00025531255 6.3015609e-05 3.8251676e-05 -9.2827451 0 Loop time of 2.57776 on 1 procs for 800 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 = -9.28254474183 -9.282745082 -9.282745082 Force two-norm initial, final = 0.0524251 9.5732e-07 Force max component initial, final = 0.0488115 6.76017e-07 Final line search alpha, max atom move = 1 6.76017e-07 Iterations, force evaluations = 800 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4515 | 2.4515 | 2.4515 | 0.0 | 95.10 Neigh | 0.0078788 | 0.0078788 | 0.0078788 | 0.0 | 0.31 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Other | | 0.09603 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1391810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391810 -9.2863925 -9.2863925 -7.6151194 3.4785216 -5.5197618 -20.804118 -9.2863925 0 1391900 -9.2866402 -9.2866402 0.17447864 -0.2502246 0.18289492 0.59076561 -9.2866402 0 1392000 -9.2866418 -9.2866418 0.0019916106 0.0026829114 0.035596738 -0.032304818 -9.2866418 0 1392100 -9.2866419 -9.2866419 0.0024942028 -0.022096023 0.025219887 0.0043587433 -9.2866419 0 1392200 -9.2866419 -9.2866419 0.013972329 0.015847022 0.012921054 0.013148912 -9.2866419 0 1392300 -9.2866419 -9.2866419 -2.5713329e-05 -3.2757372e-05 4.3406347e-05 -8.7788963e-05 -9.2866419 0 1392400 -9.2866419 -9.2866419 -1.716706e-06 -1.4567941e-05 -2.9924747e-05 3.934257e-05 -9.2866419 0 1392486 -9.2866419 -9.2866419 -7.6905143e-07 -8.3004052e-07 -6.1952952e-07 -8.5758425e-07 -9.2866419 0 Loop time of 1.66799 on 1 procs for 676 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 = -9.28639252004 -9.28664190989 -9.28664190989 Force two-norm initial, final = 0.0589303 3.63729e-09 Force max component initial, final = 0.0550902 2.27101e-09 Final line search alpha, max atom move = 1 2.27101e-09 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 94.85 Neigh | 0.0085526 | 0.0085526 | 0.0085526 | 0.0 | 0.51 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.11 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.05822 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1392486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392486 -9.2902354 -9.2902354 -6.8090803 5.2685027 -6.2312719 -19.464472 -9.2902354 0 1392500 -9.2904261 -9.2904261 -0.57862902 3.0923039 -0.024786041 -4.803405 -9.2904261 0 1392600 -9.2904646 -9.2904646 -0.4103424 -0.44115137 -0.32334403 -0.4665318 -9.2904646 0 1392700 -9.2904663 -9.2904663 -0.0011381575 0.021394305 0.08498164 -0.10979042 -9.2904663 0 1392800 -9.2904664 -9.2904664 0.077395667 0.093294757 0.093028656 0.045863587 -9.2904664 0 1392900 -9.2904664 -9.2904664 -0.0023419533 -0.01908813 0.0029947201 0.0090675498 -9.2904664 0 1393000 -9.2904664 -9.2904664 -0.0028214535 -0.0048908103 -0.0019585391 -0.0016150111 -9.2904664 0 1393100 -9.2904664 -9.2904664 -0.00064899059 -0.0012091236 0.00064764331 -0.0013854915 -9.2904664 0 1393200 -9.2904664 -9.2904664 -0.0013400478 0.0013695425 -0.0015825148 -0.0038071711 -9.2904664 0 1393300 -9.2904664 -9.2904664 -8.5553947e-06 -3.1880625e-06 3.5208402e-06 -2.5998962e-05 -9.2904664 0 1393326 -9.2904664 -9.2904664 -0.00011008886 -1.7511393e-05 -0.00021534579 -9.7409401e-05 -9.2904664 0 Loop time of 2.72952 on 1 procs for 840 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29023543576 -9.29046641594 -9.29046641594 Force two-norm initial, final = 0.0570415 6.28149e-07 Force max component initial, final = 0.0515267 5.69972e-07 Final line search alpha, max atom move = 1 5.69972e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5281 | 2.5281 | 2.5281 | 0.0 | 92.62 Neigh | 0.004715 | 0.004715 | 0.004715 | 0.0 | 0.17 Comm | 0.05427 | 0.05427 | 0.05427 | 0.0 | 1.99 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.03 Other | | 0.1414 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1393326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393326 -9.2934338 -9.2934338 -5.8467492 5.1315088 -6.6509227 -16.020834 -9.2934338 0 1393400 -9.2935927 -9.2935927 -0.43063138 -0.70696936 0.30071621 -0.88564098 -9.2935927 0 1393500 -9.2935965 -9.2935965 -0.13417188 -0.25546301 -0.13018202 -0.016870624 -9.2935965 0 1393600 -9.2935972 -9.2935972 -0.095774467 0.21913104 -0.44912438 -0.057330056 -9.2935972 0 1393700 -9.2935977 -9.2935977 0.10319324 0.1059182 0.081435195 0.12222633 -9.2935977 0 1393800 -9.2935978 -9.2935978 -0.0011671639 -0.00046192879 -0.00079275709 -0.0022468058 -9.2935978 0 1393900 -9.2935978 -9.2935978 0.0028929689 0.0017473243 -0.0010144192 0.0079460016 -9.2935978 0 1394000 -9.2935978 -9.2935978 -0.00013657314 -5.4078421e-05 3.9046242e-05 -0.00039468725 -9.2935978 0 1394100 -9.2935978 -9.2935978 1.3573144e-05 3.3473309e-05 8.6686415e-06 -1.4225194e-06 -9.2935978 0 1394178 -9.2935978 -9.2935978 2.7373549e-06 3.1006091e-06 -8.0122071e-09 5.1194679e-06 -9.2935978 0 Loop time of 1.98931 on 1 procs for 852 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29343378981 -9.29359776825 -9.29359776825 Force two-norm initial, final = 0.0488165 1.65302e-08 Force max component initial, final = 0.042399 1.35492e-08 Final line search alpha, max atom move = 1 1.35492e-08 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8938 | 1.8938 | 1.8938 | 0.0 | 95.20 Neigh | 0.0044503 | 0.0044503 | 0.0044503 | 0.0 | 0.22 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 1.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.06832 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394178 -9.2951791 -9.2951791 -2.2224944 6.7723801 -5.8374446 -7.6024187 -9.2951791 0 1394200 -9.2952166 -9.2952166 -0.23514501 -1.8516495 -1.0673134 2.2135279 -9.2952166 0 1394300 -9.2952202 -9.2952202 0.015373215 0.055088315 0.021978038 -0.030946708 -9.2952202 0 1394400 -9.2952204 -9.2952204 0.038577418 -0.13140385 0.15637729 0.090758814 -9.2952204 0 1394500 -9.2952205 -9.2952205 0.023585564 -0.051090349 0.061992823 0.059854218 -9.2952205 0 1394600 -9.2952206 -9.2952206 -0.00040639452 0.00038193335 -0.00024770829 -0.0013534086 -9.2952206 0 1394645 -9.2952206 -9.2952206 -0.00059669292 -0.00060493818 -0.00059707833 -0.00058806225 -9.2952206 0 Loop time of 1.33293 on 1 procs for 467 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29517914631 -9.29522059004 -9.29522059004 Force two-norm initial, final = 0.031441 3.22074e-06 Force max component initial, final = 0.0201147 1.6001e-06 Final line search alpha, max atom move = 1 1.6001e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 93.27 Neigh | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.14 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 0.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.03 Other | | 0.0755 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394645 -9.2945519 -9.2945519 1.3461352 6.6996687 -5.918995 3.2577321 -9.2945519 0 1394700 -9.2945603 -9.2945603 0.007443777 0.021142582 -0.051204479 0.052393229 -9.2945603 0 1394800 -9.2945605 -9.2945605 -0.0019647472 -0.012334165 0.018498694 -0.012058771 -9.2945605 0 1394900 -9.2945605 -9.2945605 -0.0012836175 0.011749537 -0.022735967 0.0071355774 -9.2945605 0 1395000 -9.2945605 -9.2945605 0.0007851698 0.00077789916 0.00081615489 0.00076145535 -9.2945605 0 1395043 -9.2945605 -9.2945605 0.00026567973 0.00047102167 0.00084256215 -0.00051654462 -9.2945605 0 Loop time of 1.11185 on 1 procs for 398 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29455185747 -9.29456049191 -9.29456049191 Force two-norm initial, final = 0.0252488 2.90646e-06 Force max component initial, final = 0.0177247 2.22955e-06 Final line search alpha, max atom move = 1 2.22955e-06 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 1.97 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.03 Other | | 0.03321 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395043 -9.2911976 -9.2911976 6.3316922 6.4582435 -4.8495839 17.386417 -9.2911976 0 1395100 -9.2913594 -9.2913594 0.046094514 -0.87120636 1.2607622 -0.25127229 -9.2913594 0 1395200 -9.2913645 -9.2913645 0.10414668 0.19315023 -0.095970154 0.21525995 -9.2913645 0 1395300 -9.2913652 -9.2913652 -0.0030327529 -0.20065188 0.16685727 0.024696358 -9.2913652 0 1395400 -9.2913656 -9.2913656 -0.0022655129 -0.01030654 -0.009015661 0.012525662 -9.2913656 0 1395500 -9.2913656 -9.2913656 0.021331387 0.013113413 0.0084861454 0.042394604 -9.2913656 0 1395600 -9.2913656 -9.2913656 -0.0088591211 -0.0038384254 -0.0056578716 -0.017081066 -9.2913656 0 1395700 -9.2913656 -9.2913656 0.0039449157 0.0026897576 0.0015976663 0.0075473233 -9.2913656 0 1395753 -9.2913656 -9.2913656 1.5089437e-05 3.2206045e-05 0.00026365659 -0.00025059432 -9.2913656 0 Loop time of 2.23134 on 1 procs for 710 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29119762014 -9.29136563864 -9.29136563864 Force two-norm initial, final = 0.0517845 1.54291e-06 Force max component initial, final = 0.0459998 6.97822e-07 Final line search alpha, max atom move = 1 6.97822e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0959 | 2.0959 | 2.0959 | 0.0 | 93.93 Neigh | 0.0035367 | 0.0035367 | 0.0035367 | 0.0 | 0.16 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.03 Other | | 0.1124 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1395753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395753 -9.285661 -9.285661 10.148769 4.148284 -3.2984629 29.596486 -9.285661 0 1395800 -9.2861102 -9.2861102 0.089881035 -0.01215774 0.1052333 0.17656754 -9.2861102 0 1395900 -9.2861233 -9.2861233 0.010815156 0.011494069 0.010675849 0.010275551 -9.2861233 0 1396000 -9.2861235 -9.2861235 0.012785463 0.011883317 0.016632103 0.0098409679 -9.2861235 0 1396100 -9.2861235 -9.2861235 0.02312464 0.0095238196 0.01393431 0.045915791 -9.2861235 0 1396200 -9.2861235 -9.2861235 0.0010425507 0.0020175925 0.00046848594 0.00064157357 -9.2861235 0 1396249 -9.2861235 -9.2861235 -8.6519562e-05 -0.00014393886 -7.7584307e-05 -3.8035517e-05 -9.2861235 0 Loop time of 1.0752 on 1 procs for 496 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28566097166 -9.28612350382 -9.28612350382 Force two-norm initial, final = 0.0815959 5.17945e-07 Force max component initial, final = 0.0783234 3.81069e-07 Final line search alpha, max atom move = 1 3.81069e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 94.36 Neigh | 0.0071604 | 0.0071604 | 0.0071604 | 0.0 | 0.67 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 1.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.04 Other | | 0.03991 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396249 -9.2788412 -9.2788412 13.485592 2.5382913 -1.7844808 39.702965 -9.2788412 0 1396300 -9.2795752 -9.2795752 -1.1004585 5.5094292 -8.0408907 -0.76991394 -9.2795752 0 1396400 -9.2796069 -9.2796069 -0.018860039 -0.10638948 -0.0083556502 0.058165008 -9.2796069 0 1396500 -9.2796071 -9.2796071 0.032837493 0.028355449 0.051849517 0.018307514 -9.2796071 0 1396600 -9.2796072 -9.2796072 0.0013916613 0.0021071842 0.0025722941 -0.00050449444 -9.2796072 0 1396700 -9.2796072 -9.2796072 2.5109717e-05 2.2563426e-06 2.5810603e-06 7.0491748e-05 -9.2796072 0 1396718 -9.2796072 -9.2796072 -1.2290166e-05 0.00010698764 -4.8629371e-05 -9.522877e-05 -9.2796072 0 Loop time of 1.16251 on 1 procs for 469 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27884115242 -9.27960718573 -9.27960718573 Force two-norm initial, final = 0.108003 4.44647e-07 Force max component initial, final = 0.105106 2.83397e-07 Final line search alpha, max atom move = 1 2.83397e-07 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 92.65 Neigh | 0.021623 | 0.021623 | 0.021623 | 0.0 | 1.86 Comm | 0.017158 | 0.017158 | 0.017158 | 0.0 | 1.48 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.04 Other | | 0.04619 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396718 -9.2717324 -9.2717324 15.661149 2.5668529 -0.039784853 44.456379 -9.2717324 0 1396800 -9.272645 -9.272645 -1.8315576 -2.0033719 -0.29001738 -3.2012834 -9.272645 0 1396900 -9.2726503 -9.2726503 0.01000207 -0.19494559 0.2654883 -0.040536503 -9.2726503 0 1397000 -9.2726524 -9.2726524 0.30461517 0.4636095 0.55891444 -0.10867843 -9.2726524 0 1397100 -9.2726558 -9.2726558 0.029863943 0.020997432 0.050760119 0.017834279 -9.2726558 0 1397200 -9.2726562 -9.2726562 0.0025641696 -0.0047795501 0.0040688532 0.0084032056 -9.2726562 0 1397300 -9.2726562 -9.2726562 -0.010744944 -0.0078863571 -0.0034115833 -0.020936893 -9.2726562 0 1397400 -9.2726562 -9.2726562 0.0020598316 0.0013155447 0.001748796 0.003115154 -9.2726562 0 1397494 -9.2726562 -9.2726562 -0.00045340341 -0.00083161475 -0.0010341438 0.00050554829 -9.2726562 0 Loop time of 2.00856 on 1 procs for 776 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27173242708 -9.27265619892 -9.27265619892 Force two-norm initial, final = 0.120746 3.82914e-06 Force max component initial, final = 0.117747 2.74046e-06 Final line search alpha, max atom move = 1 2.74046e-06 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8975 | 1.8975 | 1.8975 | 0.0 | 94.47 Neigh | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 0.45 Comm | 0.028641 | 0.028641 | 0.028641 | 0.0 | 1.43 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.04 Other | | 0.07244 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 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 : 1397494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397494 -9.2650121 -9.2650121 14.803226 0.031531729 -0.022670952 44.400817 -9.2650121 0 1397500 -9.2656189 -9.2656189 -7.6908804 -11.136313 -11.080637 -0.85569078 -9.2656189 0 1397600 -9.2659111 -9.2659111 0.29270477 0.88145204 -1.0167931 1.0134554 -9.2659111 0 1397700 -9.2659134 -9.2659134 0.16383828 0.066942689 0.19304437 0.23152779 -9.2659134 0 1397800 -9.2659134 -9.2659134 -0.0064465357 0.002185425 -0.027339423 0.0058143905 -9.2659134 0 1397900 -9.2659134 -9.2659134 0.00080306375 0.0010490925 0.0004877984 0.00087230033 -9.2659134 0 1398000 -9.2659134 -9.2659134 -0.00075366533 0.00044390546 -0.0024120985 -0.00029280297 -9.2659134 0 1398100 -9.2659134 -9.2659134 -1.4690927e-07 4.2955542e-07 -6.5897973e-07 -2.1130352e-07 -9.2659134 0 1398132 -9.2659134 -9.2659134 -8.2472444e-09 4.8367894e-07 -4.4590311e-07 -6.2517559e-08 -9.2659134 0 Loop time of 1.86516 on 1 procs for 638 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26501213697 -9.26591342056 -9.26591342056 Force two-norm initial, final = 0.120383 1.86266e-09 Force max component initial, final = 0.117667 1.28267e-09 Final line search alpha, max atom move = 1 1.28267e-09 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 93.66 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.18 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 1.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.03 Other | | 0.06234 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1398132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398132 -9.2589314 -9.2589314 14.34493 -0.44588499 0.73057116 42.750103 -9.2589314 0 1398200 -9.2597322 -9.2597322 -0.18531192 -1.1732163 1.5964718 -0.97919121 -9.2597322 0 1398300 -9.2597444 -9.2597444 0.18674838 0.062962824 1.0084527 -0.51117042 -9.2597444 0 1398400 -9.2597455 -9.2597455 0.039899592 -0.019644571 0.084462214 0.054881134 -9.2597455 0 1398500 -9.2597464 -9.2597464 0.03136104 -0.014682603 0.10101473 0.0077509969 -9.2597464 0 1398600 -9.2597465 -9.2597465 -3.5945907e-05 -0.00026592702 0.00052733516 -0.00036924587 -9.2597465 0 1398700 -9.2597465 -9.2597465 9.1288961e-05 0.00040737806 9.8815484e-05 -0.00023232666 -9.2597465 0 1398800 -9.2597465 -9.2597465 -7.7899222e-05 -4.0884944e-05 -0.00010267202 -9.0140697e-05 -9.2597465 0 1398848 -9.2597465 -9.2597465 2.1404109e-07 4.9197731e-07 3.4231793e-08 1.1591416e-07 -9.2597465 0 Loop time of 2.39487 on 1 procs for 716 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25893144141 -9.25974652486 -9.25974652486 Force two-norm initial, final = 0.115837 1.88288e-08 Force max component initial, final = 0.113356 3.63565e-09 Final line search alpha, max atom move = 0.5 1.81782e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2075 | 2.2075 | 2.2075 | 0.0 | 92.18 Neigh | 0.037501 | 0.037501 | 0.037501 | 0.0 | 1.57 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.1296 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1398848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398848 -9.2536918 -9.2536918 11.810374 -2.2610101 0.24689378 37.445239 -9.2536918 0 1398900 -9.2542943 -9.2542943 -1.6493546 0.60169434 1.1062377 -6.6559959 -9.2542943 0 1399000 -9.2543262 -9.2543262 -0.52489637 -0.52989472 -0.52047233 -0.52432205 -9.2543262 0 1399100 -9.2543267 -9.2543267 0.21729445 0.10719494 0.18113126 0.36355715 -9.2543267 0 1399200 -9.254327 -9.254327 0.028681605 0.069338129 0.051197131 -0.034490444 -9.254327 0 1399300 -9.2543272 -9.2543272 0.0019015919 0.024889338 0.0075076363 -0.026692199 -9.2543272 0 1399400 -9.2543272 -9.2543272 0.00013226158 0.0016587853 -0.00046445718 -0.00079754339 -9.2543272 0 1399500 -9.2543272 -9.2543272 1.1140633e-05 0.00015662457 4.0657728e-05 -0.0001638604 -9.2543272 0 1399530 -9.2543272 -9.2543272 -2.5049411e-06 -2.9509917e-06 3.3152419e-06 -7.8790734e-06 -9.2543272 0 Loop time of 1.48888 on 1 procs for 682 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2536917542 -9.25432720677 -9.25432720677 Force two-norm initial, final = 0.101686 3.48449e-08 Force max component initial, final = 0.0993475 2.09036e-08 Final line search alpha, max atom move = 1 2.09036e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 93.80 Neigh | 0.00488 | 0.00488 | 0.00488 | 0.0 | 0.33 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 1.20 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.06878 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1399530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399530 -9.2491856 -9.2491856 10.432877 -1.9075467 0.47599315 32.730185 -9.2491856 0 1399600 -9.2496525 -9.2496525 -0.010043644 1.9177617 -1.0343628 -0.91352983 -9.2496525 0 1399700 -9.2496725 -9.2496725 0.060209749 0.13890575 0.062622134 -0.02089864 -9.2496725 0 1399800 -9.2496727 -9.2496727 0.043814024 0.057313271 0.0078618136 0.066266989 -9.2496727 0 1399900 -9.2496728 -9.2496728 0.044419171 0.06029594 0.028789999 0.044171573 -9.2496728 0 1400000 -9.2496728 -9.2496728 0.042381333 0.021128595 0.044268001 0.061747402 -9.2496728 0 1400100 -9.2496728 -9.2496728 0.01553512 0.0047193897 0.023299742 0.018586227 -9.2496728 0 1400200 -9.2496728 -9.2496728 0.0061876764 0.003994528 0.0026238993 0.011944602 -9.2496728 0 1400300 -9.2496728 -9.2496728 0.0014349861 0.0016378245 0.0019241589 0.00074297489 -9.2496728 0 1400400 -9.2496728 -9.2496728 -5.6098378e-05 -1.9135948e-05 -4.5867326e-05 -0.00010329186 -9.2496728 0 1400414 -9.2496728 -9.2496728 -0.00014654845 -0.00021549294 -0.00016737054 -5.6781864e-05 -9.2496728 0 Loop time of 1.86161 on 1 procs for 884 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 = -9.24918557353 -9.24967277974 -9.24967277974 Force two-norm initial, final = 0.0888727 7.44922e-07 Force max component initial, final = 0.0868807 5.72307e-07 Final line search alpha, max atom move = 1 5.72307e-07 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7598 | 1.7598 | 1.7598 | 0.0 | 94.53 Neigh | 0.0065503 | 0.0065503 | 0.0065503 | 0.0 | 0.35 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 1.22 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.07143 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400414 -9.2454526 -9.2454526 8.0666498 -2.4748831 0.056799767 26.618033 -9.2454526 0 1400500 -9.2457842 -9.2457842 -0.44285782 -0.32806904 -0.50580883 -0.49469559 -9.2457842 0 1400600 -9.2457882 -9.2457882 0.02526666 0.056528642 -0.04461514 0.063886477 -9.2457882 0 1400700 -9.2457882 -9.2457882 -0.0012373306 -0.013175121 0.017941261 -0.0084781325 -9.2457882 0 1400800 -9.2457882 -9.2457882 -0.0034368859 -0.00048067242 -0.018267623 0.0084376377 -9.2457882 0 1400900 -9.2457882 -9.2457882 -0.00052388456 -0.0015865641 0.0010742964 -0.001059386 -9.2457882 0 1401000 -9.2457882 -9.2457882 -0.0013414465 -0.0022382712 0.002606168 -0.0043922362 -9.2457882 0 1401100 -9.2457882 -9.2457882 -0.00023287529 0.00055630843 -0.0015111076 0.0002561733 -9.2457882 0 1401155 -9.2457882 -9.2457882 -1.9528657e-06 -2.9814416e-05 4.9424961e-06 1.9013323e-05 -9.2457882 0 Loop time of 1.54412 on 1 procs for 741 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 = -9.24545259963 -9.2457882383 -9.2457882383 Force two-norm initial, final = 0.0725255 3.27262e-07 Force max component initial, final = 0.0706882 7.92097e-08 Final line search alpha, max atom move = 0.5 3.96049e-08 Iterations, force evaluations = 741 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 94.31 Neigh | 0.0087621 | 0.0087621 | 0.0087621 | 0.0 | 0.57 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 1.25 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.04 Other | | 0.05895 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1401155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401155 -9.2424384 -9.2424384 7.0028332 -1.7577586 0.36651784 22.39974 -9.2424384 0 1401200 -9.2426634 -9.2426634 -0.31277453 1.1651976 -2.1087845 0.0052633586 -9.2426634 0 1401300 -9.2426683 -9.2426683 -0.14827814 -0.069795112 -0.22284794 -0.15219136 -9.2426683 0 1401400 -9.2426691 -9.2426691 -0.19956816 -0.16708812 -0.0068698342 -0.42474652 -9.2426691 0 1401500 -9.2426699 -9.2426699 -0.10901154 -0.11186452 0.045580107 -0.26075022 -9.2426699 0 1401600 -9.242671 -9.242671 -0.033266311 0.080832525 -0.025156147 -0.15547531 -9.242671 0 1401700 -9.2426711 -9.2426711 -0.0025106189 -0.0036378886 -0.00050783507 -0.0033861331 -9.2426711 0 1401800 -9.2426711 -9.2426711 0.00011131905 -3.3388945e-05 0.00089819355 -0.00053084747 -9.2426711 0 1401861 -9.2426711 -9.2426711 -3.0765131e-07 -1.7172073e-06 -1.0639544e-06 1.8582078e-06 -9.2426711 0 Loop time of 1.77849 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24243843186 -9.24267105727 -9.24267105727 Force two-norm initial, final = 0.0609057 1.88749e-07 Force max component initial, final = 0.0595077 4.07716e-08 Final line search alpha, max atom move = 0.5 2.03858e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6976 | 1.6976 | 1.6976 | 0.0 | 95.45 Neigh | 0.0032804 | 0.0032804 | 0.0032804 | 0.0 | 0.18 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 1.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.04 Other | | 0.0584 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401861 -9.2401267 -9.2401267 5.3769727 -1.4667775 0.2885455 17.30915 -9.2401267 0 1401900 -9.2402597 -9.2402597 -1.6377282 -0.41058196 -2.728061 -1.7745415 -9.2402597 0 1402000 -9.2402671 -9.2402671 0.12537222 0.20333988 0.078252905 0.094523877 -9.2402671 0 1402100 -9.2402673 -9.2402673 0.00033594545 -0.037859756 0.044350409 -0.0054828164 -9.2402673 0 1402200 -9.2402674 -9.2402674 -0.034740137 -0.080405894 -0.038938775 0.015124259 -9.2402674 0 1402300 -9.2402675 -9.2402675 0.0070769652 0.01417582 0.0044356965 0.002619379 -9.2402675 0 1402400 -9.2402675 -9.2402675 -0.0015861258 -0.0071242841 -0.0012775465 0.0036434532 -9.2402675 0 1402500 -9.2402675 -9.2402675 -0.00013356947 -0.00010683776 0.00025282498 -0.00054669562 -9.2402675 0 1402600 -9.2402675 -9.2402675 8.9701862e-06 1.2412045e-05 1.7569987e-05 -3.0714735e-06 -9.2402675 0 1402700 -9.2402675 -9.2402675 -5.4344263e-07 3.5901353e-07 -1.3607228e-07 -1.8532691e-06 -9.2402675 0 1402800 -9.2402675 -9.2402675 -1.1780412e-06 -1.5343361e-06 -1.7205351e-06 -2.7925225e-07 -9.2402675 0 1402849 -9.2402675 -9.2402675 -7.4750128e-07 -2.9831949e-07 -2.7905087e-07 -1.6651335e-06 -9.2402675 0 Loop time of 2.17241 on 1 procs for 988 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 = -9.24012665802 -9.24026748047 -9.24026748047 Force two-norm initial, final = 0.0470882 4.63493e-09 Force max component initial, final = 0.0459988 4.42508e-09 Final line search alpha, max atom move = 1 4.42508e-09 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0578 | 2.0578 | 2.0578 | 0.0 | 94.72 Neigh | 0.0060751 | 0.0060751 | 0.0060751 | 0.0 | 0.28 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 1.20 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.08139 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402849 -9.2384729 -9.2384729 3.8273489 -1.0994925 0.20366843 12.377871 -9.2384729 0 1402900 -9.2385444 -9.2385444 -0.043868644 -1.0617534 0.24469149 0.68545596 -9.2385444 0 1403000 -9.2385459 -9.2385459 -0.0048525625 0.010628365 -0.033582342 0.0083962896 -9.2385459 0 1403100 -9.238546 -9.238546 -0.01349719 -0.06134714 0.039034704 -0.018179135 -9.238546 0 1403200 -9.238546 -9.238546 -0.0045818434 -0.012448678 0.0025420227 -0.0038388749 -9.238546 0 1403300 -9.238546 -9.238546 -0.00072158659 3.6598742e-06 -0.00020687728 -0.0019615424 -9.238546 0 1403322 -9.238546 -9.238546 4.3571494e-05 0.00042503424 0.00043636579 -0.00073068555 -9.238546 0 Loop time of 1.09967 on 1 procs for 473 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 = -9.23847285995 -9.23854598062 -9.23854598062 Force two-norm initial, final = 0.033685 3.57334e-06 Force max component initial, final = 0.0329024 1.94229e-06 Final line search alpha, max atom move = 1 1.94229e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 93.61 Neigh | 0.0032499 | 0.0032499 | 0.0032499 | 0.0 | 0.30 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 1.13 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.04 Other | | 0.05405 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403322 -9.2374528 -9.2374528 2.3485071 -0.68865016 0.11747015 7.6167013 -9.2374528 0 1403400 -9.2374802 -9.2374802 -0.078728893 0.10638852 -0.19576247 -0.14681274 -9.2374802 0 1403500 -9.2374807 -9.2374807 -0.01735784 -0.083531886 -0.018120424 0.049578789 -9.2374807 0 1403600 -9.2374809 -9.2374809 -0.036850698 -0.025302587 0.0025609435 -0.08781045 -9.2374809 0 1403700 -9.237481 -9.237481 -0.0067256829 -0.010617701 -0.0073109369 -0.0022484113 -9.237481 0 1403800 -9.237481 -9.237481 -0.00044013365 0.00018169323 -0.00035023135 -0.0011518628 -9.237481 0 1403860 -9.237481 -9.237481 -2.1648144e-05 -3.5337628e-05 2.2839112e-05 -5.2445915e-05 -9.237481 0 Loop time of 1.18699 on 1 procs for 538 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 = -9.23745284579 -9.23748099041 -9.23748099041 Force two-norm initial, final = 0.0207309 3.22959e-07 Force max component initial, final = 0.0202502 1.39436e-07 Final line search alpha, max atom move = 0.5 6.9718e-08 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 94.76 Neigh | 0.0033503 | 0.0033503 | 0.0033503 | 0.0 | 0.28 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 1.18 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.04 Other | | 0.04432 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403860 -9.2370511 -9.2370511 0.92904835 -0.26111711 0.031150481 3.0171117 -9.2370511 0 1403900 -9.2370552 -9.2370552 0.15981828 0.1184291 0.27291306 0.08811269 -9.2370552 0 1404000 -9.2370555 -9.2370555 -0.016462661 -0.018767114 0.047919067 -0.078539936 -9.2370555 0 1404100 -9.2370556 -9.2370556 -0.0058219029 4.2651877e-05 0.0042058062 -0.021714167 -9.2370556 0 1404200 -9.2370556 -9.2370556 0.0044061292 0.005034861 0.0063480261 0.0018355004 -9.2370556 0 1404300 -9.2370556 -9.2370556 -0.00014989087 -1.9249772e-05 0.00012577568 -0.00055619851 -9.2370556 0 1404400 -9.2370556 -9.2370556 7.539059e-05 0.00024643275 0.00019106803 -0.00021132901 -9.2370556 0 1404499 -9.2370556 -9.2370556 0.00015729987 0.0003108704 -0.00030066023 0.00046168945 -9.2370556 0 Loop time of 1.59356 on 1 procs for 639 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2370510853 -9.23705557974 -9.23705557974 Force two-norm initial, final = 0.00820895 1.70079e-06 Force max component initial, final = 0.00802241 1.22762e-06 Final line search alpha, max atom move = 1 1.22762e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 94.11 Neigh | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.10 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 1.78 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.06311 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404499 -9.2372616 -9.2372616 -0.44428245 0.1642757 -0.053251462 -1.4438716 -9.2372616 0 1404500 -9.2372617 -9.2372617 0.22284196 0.34759588 0.27085973 0.050070268 -9.2372617 0 1404600 -9.2372627 -9.2372627 -0.0097514868 0.0088156155 -0.0026772628 -0.035392813 -9.2372627 0 1404700 -9.2372627 -9.2372627 -0.0099402723 0.0043327854 -0.0040014618 -0.030152141 -9.2372627 0 1404800 -9.2372627 -9.2372627 -0.0025528867 -0.0049620058 -0.0001801031 -0.0025165511 -9.2372627 0 1404877 -9.2372627 -9.2372627 -0.00051275136 0.00056975212 -0.0012368003 -0.00087120591 -9.2372627 0 Loop time of 0.793294 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23726164024 -9.23726268698 -9.23726268698 Force two-norm initial, final = 0.00394079 4.48971e-06 Force max component initial, final = 0.00383939 3.2887e-06 Final line search alpha, max atom move = 1 3.2887e-06 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095494 | 0.0095494 | 0.0095494 | 0.0 | 1.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.04 Other | | 0.03108 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404877 -9.2380884 -9.2380884 -1.7864328 0.56889952 -0.13585729 -5.7923407 -9.2380884 0 1404900 -9.2381038 -9.2381038 -0.48496168 0.080937308 -1.3280759 -0.20774646 -9.2381038 0 1405000 -9.2381055 -9.2381055 -0.0084663591 0.0028462478 -0.026743398 -0.0015019269 -9.2381055 0 1405100 -9.2381055 -9.2381055 -0.023573043 -0.026919193 0.0091827763 -0.052982713 -9.2381055 0 1405200 -9.2381055 -9.2381055 -0.0035479732 -0.0055003113 -0.005127716 -1.5892385e-05 -9.2381055 0 1405232 -9.2381055 -9.2381055 0.00054666918 0.00048935518 0.00056170026 0.00058895209 -9.2381055 0 Loop time of 0.737115 on 1 procs for 355 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 = -9.23808836615 -9.23810552408 -9.23810552408 Force two-norm initial, final = 0.0157788 4.74164e-06 Force max component initial, final = 0.015402 1.56604e-06 Final line search alpha, max atom move = 1 1.56604e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 93.93 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Comm | 0.0089622 | 0.0089622 | 0.0089622 | 0.0 | 1.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.03461 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405232 -9.2395447 -9.2395447 -3.1076317 0.93570175 -0.21258463 -10.046012 -9.2395447 0 1405300 -9.2395967 -9.2395967 0.09509804 -0.16037926 0.22785214 0.21782124 -9.2395967 0 1405400 -9.2395972 -9.2395972 0.023428272 -0.013172589 0.080512992 0.0029444136 -9.2395972 0 1405500 -9.2395973 -9.2395973 0.034913432 0.10702637 -0.049149764 0.046863687 -9.2395973 0 1405600 -9.2395974 -9.2395974 0.016778402 0.041904002 -0.012195483 0.020626687 -9.2395974 0 1405700 -9.2395974 -9.2395974 -0.0023737785 0.00041053558 0.0015981714 -0.0091300424 -9.2395974 0 1405800 -9.2395974 -9.2395974 -0.00018131694 -0.0027396396 0.0020511938 0.00014449497 -9.2395974 0 1405900 -9.2395974 -9.2395974 0.00021834864 0.00018691548 0.00056873037 -0.00010059992 -9.2395974 0 1405936 -9.2395974 -9.2395974 2.7088909e-05 -2.8188258e-05 9.4540352e-05 1.4914634e-05 -9.2395974 0 Loop time of 1.4833 on 1 procs for 704 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2395447437 -9.23959737719 -9.23959737719 Force two-norm initial, final = 0.0273521 4.15763e-07 Force max component initial, final = 0.0267102 2.51326e-07 Final line search alpha, max atom move = 0.5 1.25663e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4063 | 1.4063 | 1.4063 | 0.0 | 94.81 Neigh | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 0.15 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 1.20 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.04 Other | | 0.05615 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1405936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405936 -9.2416529 -9.2416529 -4.4212893 1.2468562 -0.28684742 -14.223877 -9.2416529 0 1406000 -9.2417586 -9.2417586 -0.039404253 -0.15588886 0.10121935 -0.063543252 -9.2417586 0 1406100 -9.2417604 -9.2417604 0.078113074 -0.001245801 -0.038237485 0.27382251 -9.2417604 0 1406200 -9.2417606 -9.2417606 0.018790663 0.061411066 -0.071232399 0.066193321 -9.2417606 0 1406300 -9.2417607 -9.2417607 -0.029646923 -5.5286831e-05 -0.0098650525 -0.079020429 -9.2417607 0 1406400 -9.2417607 -9.2417607 -0.00062516744 -0.00030801533 -0.00086160982 -0.00070587719 -9.2417607 0 1406500 -9.2417607 -9.2417607 1.4363036e-05 5.4190888e-05 1.9003261e-05 -3.0105041e-05 -9.2417607 0 1406503 -9.2417607 -9.2417607 2.478463e-05 -1.0136166e-05 0.00012167737 -3.7187317e-05 -9.2417607 0 Loop time of 1.88642 on 1 procs for 567 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 = -9.24165290102 -9.2417606944 -9.2417606944 Force two-norm initial, final = 0.0387078 3.47547e-07 Force max component initial, final = 0.0378121 3.23394e-07 Final line search alpha, max atom move = 1 3.23394e-07 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7951 | 1.7951 | 1.7951 | 0.0 | 95.16 Neigh | 0.003989 | 0.003989 | 0.003989 | 0.0 | 0.21 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 0.86 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.03 Other | | 0.07049 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1406503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406503 -9.2444423 -9.2444423 -5.7317023 1.4832614 -0.35263957 -18.325729 -9.2444423 0 1406600 -9.2446238 -9.2446238 -0.69974039 -0.97608821 -0.37242493 -0.75070801 -9.2446238 0 1406700 -9.2446249 -9.2446249 0.022821657 -0.025781813 0.043174299 0.051072485 -9.2446249 0 1406800 -9.244625 -9.244625 0.049568127 0.018469291 0.071440352 0.058794739 -9.244625 0 1406900 -9.244625 -9.244625 0.0079659457 0.008222496 0.010246914 0.005428427 -9.244625 0 1407000 -9.244625 -9.244625 0.005849976 0.0075092513 0.0057891606 0.0042515162 -9.244625 0 1407100 -9.244625 -9.244625 0.0005906324 0.0004647121 0.00056270871 0.00074447637 -9.244625 0 1407116 -9.244625 -9.244625 -1.5009022e-06 2.5870364e-05 6.2916299e-05 -9.3289369e-05 -9.244625 0 Loop time of 1.69499 on 1 procs for 613 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 = -9.2444422601 -9.24462500008 -9.24462500008 Force two-norm initial, final = 0.0498419 3.17998e-07 Force max component initial, final = 0.048705 2.47939e-07 Final line search alpha, max atom move = 1 2.47939e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6056 | 1.6056 | 1.6056 | 0.0 | 94.73 Neigh | 0.023313 | 0.023313 | 0.023313 | 0.0 | 1.38 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 0.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.03 Other | | 0.04962 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1407116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407116 -9.2479689 -9.2479689 -6.4330035 2.4154003 -0.29111931 -21.423291 -9.2479689 0 1407200 -9.2482315 -9.2482315 0.092850044 -0.34190864 0.24834767 0.37211111 -9.2482315 0 1407300 -9.2482345 -9.2482345 0.00075688029 -0.0021109186 -0.013058881 0.017440441 -9.2482345 0 1407400 -9.2482346 -9.2482346 -0.00079203385 0.0010204994 0.0037942495 -0.0071908504 -9.2482346 0 1407471 -9.2482346 -9.2482346 -1.0433405e-08 -2.525748e-07 -1.641385e-07 3.8541309e-07 -9.2482346 0 Loop time of 0.849719 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24796894353 -9.24823460017 -9.24823460017 Force two-norm initial, final = 0.0585035 1.60925e-07 Force max component initial, final = 0.0569205 3.14812e-08 Final line search alpha, max atom move = 0.5 1.57406e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80304 | 0.80304 | 0.80304 | 0.0 | 94.51 Neigh | 0.0069389 | 0.0069389 | 0.0069389 | 0.0 | 0.82 Comm | 0.0097935 | 0.0097935 | 0.0097935 | 0.0 | 1.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.04 Other | | 0.02955 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1407471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407471 -9.2522347 -9.2522347 -8.3362745 1.5928415 -0.43783666 -26.163828 -9.2522347 0 1407500 -9.2525944 -9.2525944 0.90997905 5.327852 -1.2412096 -1.3567053 -9.2525944 0 1407600 -9.2526176 -9.2526176 0.15862675 0.6132697 -0.11062774 -0.026761714 -9.2526176 0 1407700 -9.2526199 -9.2526199 0.12996795 0.33449266 0.060888698 -0.0054775031 -9.2526199 0 1407800 -9.2526218 -9.2526218 0.14015856 0.20911692 -0.08855982 0.29991859 -9.2526218 0 1407900 -9.252624 -9.252624 0.00059807598 -0.040216163 0.12121748 -0.079207093 -9.252624 0 1408000 -9.2526242 -9.2526242 -0.026473999 0.038422333 -0.018017164 -0.099827167 -9.2526242 0 1408100 -9.2526242 -9.2526242 0.034082811 0.00019342076 0.058884155 0.043170857 -9.2526242 0 1408200 -9.2526243 -9.2526243 -0.0039717396 -0.0046876701 -0.0043762809 -0.0028512677 -9.2526243 0 1408261 -9.2526243 -9.2526243 -3.3520731e-05 -3.1884227e-06 -1.6110401e-05 -8.126337e-05 -9.2526243 0 Loop time of 1.86677 on 1 procs for 790 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25223469767 -9.25262425739 -9.25262425739 Force two-norm initial, final = 0.0710552 4.84832e-07 Force max component initial, final = 0.0694919 2.1584e-07 Final line search alpha, max atom move = 1 2.1584e-07 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 94.95 Neigh | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 0.43 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 1.12 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.04 Other | | 0.06424 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1408261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408261 -9.2572636 -9.2572636 -9.5687293 1.4284257 -0.41927898 -29.715335 -9.2572636 0 1408300 -9.2577402 -9.2577402 2.1624593 -0.42837829 2.7115437 4.2042125 -9.2577402 0 1408400 -9.2577737 -9.2577737 0.20879444 0.31157149 0.11375332 0.20105852 -9.2577737 0 1408500 -9.2577754 -9.2577754 0.21608439 0.10338226 0.22736163 0.31750929 -9.2577754 0 1408600 -9.257777 -9.257777 0.21072453 0.40263306 0.07684595 0.15269457 -9.257777 0 1408700 -9.257778 -9.257778 0.038463105 0.096576923 0.061355548 -0.042543157 -9.257778 0 1408800 -9.2577781 -9.2577781 0.036696644 0.052876627 0.061016586 -0.003803281 -9.2577781 0 1408900 -9.2577781 -9.2577781 0.011537971 0.011206365 0.01349364 0.009913909 -9.2577781 0 1409000 -9.2577781 -9.2577781 -0.00037494359 -0.00040750094 -0.0010348729 0.00031754309 -9.2577781 0 1409100 -9.2577781 -9.2577781 -0.00013357092 -8.4392936e-05 -0.00017129762 -0.00014502222 -9.2577781 0 1409193 -9.2577781 -9.2577781 -3.3721024e-05 -8.5088755e-06 6.187191e-06 -9.8841386e-05 -9.2577781 0 Loop time of 2.82097 on 1 procs for 932 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25726364659 -9.25777807353 -9.25777807353 Force two-norm initial, final = 0.0806455 2.80158e-07 Force max component initial, final = 0.0788908 2.62417e-07 Final line search alpha, max atom move = 1 2.62417e-07 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6692 | 2.6692 | 2.6692 | 0.0 | 94.62 Neigh | 0.010731 | 0.010731 | 0.010731 | 0.0 | 0.38 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 0.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.03 Other | | 0.1149 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1409193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409193 -9.2631048 -9.2631048 -10.431865 1.5879773 -0.15187651 -32.731694 -9.2631048 0 1409200 -9.263528 -9.263528 -1.1924561 -1.5456439 -1.584132 -0.44759245 -9.263528 0 1409300 -9.2637258 -9.2637258 -0.22456419 -0.77046077 -0.46151842 0.55828664 -9.2637258 0 1409400 -9.2637348 -9.2637348 0.067243642 -0.31184596 0.13019281 0.38338408 -9.2637348 0 1409500 -9.2637384 -9.2637384 -0.13061974 0.28544852 -0.52688671 -0.15042103 -9.2637384 0 1409600 -9.2637424 -9.2637424 0.15339152 0.19347048 0.21976625 0.04693783 -9.2637424 0 1409700 -9.2637424 -9.2637424 0.0046005606 -0.0083352945 -0.013414788 0.035551764 -9.2637424 0 1409800 -9.2637425 -9.2637425 -0.029466064 -0.030337828 -0.031592363 -0.026468002 -9.2637425 0 1409900 -9.2637425 -9.2637425 0.0023979938 0.0015412361 0.0040309313 0.0016218141 -9.2637425 0 1410000 -9.2637425 -9.2637425 0.00057879915 -0.00045599037 0.0015895593 0.0006028285 -9.2637425 0 1410050 -9.2637425 -9.2637425 0.00045733837 0.00073787346 0.00011101338 0.00052312828 -9.2637425 0 Loop time of 2.83508 on 1 procs for 857 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26310484206 -9.26374246163 -9.26374246163 Force two-norm initial, final = 0.0888226 2.42259e-06 Force max component initial, final = 0.0868566 1.95679e-06 Final line search alpha, max atom move = 1 1.95679e-06 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6848 | 2.6848 | 2.6848 | 0.0 | 94.70 Neigh | 0.01051 | 0.01051 | 0.01051 | 0.0 | 0.37 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 0.82 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.1154 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1410050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410050 -9.2696249 -9.2696249 -12.580423 -1.4090398 -0.26744566 -36.064784 -9.2696249 0 1410100 -9.2703675 -9.2703675 -0.50465356 -0.85305217 -1.3680115 0.70710299 -9.2703675 0 1410200 -9.2703954 -9.2703954 0.27948885 0.12580779 0.45591507 0.2567437 -9.2703954 0 1410300 -9.270396 -9.270396 -0.0058533592 -0.15645154 0.095986473 0.042904988 -9.270396 0 1410400 -9.2703961 -9.2703961 -0.066323057 -0.11527325 -0.015612483 -0.068083443 -9.2703961 0 1410500 -9.2703962 -9.2703962 -0.056380947 -0.055746042 -0.039795098 -0.073601702 -9.2703962 0 1410600 -9.2703962 -9.2703962 -0.05520452 -0.042886386 -0.068082438 -0.054644737 -9.2703962 0 1410700 -9.2703963 -9.2703963 -0.025343064 -0.037034173 -0.022372114 -0.016622906 -9.2703963 0 1410800 -9.2703963 -9.2703963 0.0055911674 0.0062059764 0.0057795986 0.0047879273 -9.2703963 0 1410900 -9.2703963 -9.2703963 0.010087447 0.0042797927 0.012883122 0.013099427 -9.2703963 0 1411000 -9.2703963 -9.2703963 0.0012795567 -0.0019050743 0.0058398957 -9.6151378e-05 -9.2703963 0 1411100 -9.2703963 -9.2703963 0.00025358222 0.00017814862 0.00021589381 0.00036670423 -9.2703963 0 1411200 -9.2703963 -9.2703963 8.0082338e-05 6.9622778e-05 9.7123055e-05 7.3501181e-05 -9.2703963 0 1411214 -9.2703963 -9.2703963 3.4463418e-06 1.0766272e-05 7.6246225e-05 -7.6673471e-05 -9.2703963 0 Loop time of 2.69436 on 1 procs for 1164 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26962491148 -9.2703962761 -9.2703962761 Force two-norm initial, final = 0.0977592 2.8877e-07 Force max component initial, final = 0.0956511 2.03359e-07 Final line search alpha, max atom move = 1 2.03359e-07 Iterations, force evaluations = 1164 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5438 | 2.5438 | 2.5438 | 0.0 | 94.41 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.62 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 1.20 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.04 Other | | 0.1002 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 36 Dangerous builds = 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 : 1411214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411214 -9.2766382 -9.2766382 -12.753589 -1.8378303 -0.31546801 -36.107469 -9.2766382 0 1411300 -9.2774288 -9.2774288 -0.53793805 -0.20545867 -1.2279721 -0.18038334 -9.2774288 0 1411400 -9.277441 -9.277441 0.16278096 0.54971502 0.11465195 -0.17602407 -9.277441 0 1411500 -9.2774418 -9.2774418 -0.028916898 -0.065604772 -0.048821867 0.027675945 -9.2774418 0 1411600 -9.277442 -9.277442 0.020228887 0.047709485 0.062961586 -0.049984409 -9.277442 0 1411700 -9.277442 -9.277442 0.044476643 0.060354564 0.077501004 -0.0044256382 -9.277442 0 1411800 -9.277442 -9.277442 0.0019136316 0.0022670102 0.0024094872 0.0010643974 -9.277442 0 1411900 -9.277442 -9.277442 0.00021209333 0.00021934342 0.00019899149 0.00021794508 -9.277442 0 1411933 -9.277442 -9.277442 2.4194557e-08 4.9041589e-05 -5.9711712e-05 1.0742707e-05 -9.277442 0 Loop time of 1.63624 on 1 procs for 719 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27663817254 -9.27744199858 -9.27744199858 Force two-norm initial, final = 0.0980063 3.14385e-07 Force max component initial, final = 0.095707 1.58189e-07 Final line search alpha, max atom move = 1 1.58189e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 93.81 Neigh | 0.018167 | 0.018167 | 0.018167 | 0.0 | 1.11 Comm | 0.021066 | 0.021066 | 0.021066 | 0.0 | 1.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.04 Other | | 0.06118 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1411933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411933 -9.2835897 -9.2835897 -11.462012 -1.4314896 1.0947874 -34.049334 -9.2835897 0 1412000 -9.2843036 -9.2843036 -0.26803812 0.44680593 -0.95353267 -0.29738763 -9.2843036 0 1412100 -9.2843164 -9.2843164 0.0043630728 0.0029843392 -0.010858799 0.020963678 -9.2843164 0 1412200 -9.2843166 -9.2843166 -0.073476172 -0.041426001 -0.061701481 -0.11730103 -9.2843166 0 1412300 -9.2843166 -9.2843166 0.001057605 0.00068813152 0.0014631006 0.001021583 -9.2843166 0 1412400 -9.2843166 -9.2843166 -0.00053273643 -0.0010485983 -8.03746e-05 -0.00046923637 -9.2843166 0 1412500 -9.2843166 -9.2843166 1.6826315e-05 -2.7383152e-05 6.3226118e-05 1.463598e-05 -9.2843166 0 1412537 -9.2843166 -9.2843166 -3.9599401e-06 -1.3360089e-05 -3.2345842e-05 3.3826111e-05 -9.2843166 0 Loop time of 1.88314 on 1 procs for 604 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 = -9.28358971864 -9.28431661521 -9.28431661521 Force two-norm initial, final = 0.0924398 1.29242e-07 Force max component initial, final = 0.0901989 8.96154e-08 Final line search alpha, max atom move = 1 8.96154e-08 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7834 | 1.7834 | 1.7834 | 0.0 | 94.70 Neigh | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.89 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 1.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.03 Other | | 0.04968 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 40 Dangerous builds = 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 : 1412537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412537 -9.2897088 -9.2897088 -9.8956231 -2.9921114 2.2072583 -28.902016 -9.2897088 0 1412600 -9.2902037 -9.2902037 0.84859984 1.532505 -0.35538818 1.3686827 -9.2902037 0 1412700 -9.2902298 -9.2902298 0.092333191 -0.0006331271 0.19195128 0.085681415 -9.2902298 0 1412800 -9.2902305 -9.2902305 0.050045201 0.1052281 -0.0084274245 0.053334926 -9.2902305 0 1412900 -9.2902306 -9.2902306 0.0042583024 -0.0027415607 -0.0071248624 0.02264133 -9.2902306 0 1413000 -9.2902306 -9.2902306 0.029763784 0.036871484 0.019682061 0.032737806 -9.2902306 0 1413100 -9.2902306 -9.2902306 -0.0063231336 0.014750636 -0.018393603 -0.015326434 -9.2902306 0 1413200 -9.2902306 -9.2902306 -0.0030336881 -0.0025104281 -0.013305151 0.0067145148 -9.2902306 0 1413300 -9.2902306 -9.2902306 -0.0016770534 0.0018969275 0.0013784412 -0.008306529 -9.2902306 0 1413400 -9.2902306 -9.2902306 6.55146e-05 -0.00043615846 0.00021986138 0.00041284088 -9.2902306 0 1413500 -9.2902306 -9.2902306 -5.9752771e-05 2.1755974e-05 -1.0682711e-05 -0.00019033158 -9.2902306 0 1413600 -9.2902306 -9.2902306 -6.0038744e-08 -1.8804391e-05 1.7899024e-05 7.2525099e-07 -9.2902306 0 1413608 -9.2902306 -9.2902306 9.6353406e-10 2.8465693e-07 5.3211373e-07 -8.1388006e-07 -9.2902306 0 Loop time of 2.63557 on 1 procs for 1071 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28970879587 -9.2902305999 -9.2902305999 Force two-norm initial, final = 0.0789929 7.51824e-09 Force max component initial, final = 0.0765235 2.15512e-09 Final line search alpha, max atom move = 0.5 1.07756e-09 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.478 | 2.478 | 2.478 | 0.0 | 94.02 Neigh | 0.0078993 | 0.0078993 | 0.0078993 | 0.0 | 0.30 Comm | 0.057427 | 0.057427 | 0.057427 | 0.0 | 2.18 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Other | | 0.09093 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1413608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413608 -9.2940361 -9.2940361 -7.1716232 -5.2110941 3.600028 -19.903804 -9.2940361 0 1413700 -9.294282 -9.294282 1.4238252 1.2071877 2.2348353 0.82945255 -9.294282 0 1413800 -9.2942864 -9.2942864 0.20306654 0.37547156 0.19175041 0.041977662 -9.2942864 0 1413900 -9.2942874 -9.2942874 -0.062873849 -0.20347181 0.28953973 -0.27468946 -9.2942874 0 1414000 -9.2942892 -9.2942892 0.0044069161 0.0086522847 -0.026347884 0.030916347 -9.2942892 0 1414100 -9.2942892 -9.2942892 -0.0013534411 -0.013868761 0.016840963 -0.0070325253 -9.2942892 0 1414200 -9.2942892 -9.2942892 -0.00014422275 2.5532552e-05 -0.00040783976 -5.0361042e-05 -9.2942892 0 1414300 -9.2942892 -9.2942892 6.9457979e-05 3.6601142e-05 0.00013564512 3.6127676e-05 -9.2942892 0 1414314 -9.2942892 -9.2942892 -3.6212742e-09 -5.0298664e-07 6.9909874e-07 -2.0697593e-07 -9.2942892 0 Loop time of 1.69203 on 1 procs for 706 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2940361096 -9.29428918619 -9.29428918619 Force two-norm initial, final = 0.0565296 2.64563e-08 Force max component initial, final = 0.0526772 5.4347e-09 Final line search alpha, max atom move = 0.5 2.71735e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 94.77 Neigh | 0.0057459 | 0.0057459 | 0.0057459 | 0.0 | 0.34 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 1.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.04 Other | | 0.06231 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1414314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414314 -9.2958366 -9.2958366 -2.9494364 -6.3977421 5.3105466 -7.7611138 -9.2958366 0 1414400 -9.2958733 -9.2958733 -0.043829356 0.078035949 -0.15707932 -0.052444696 -9.2958733 0 1414500 -9.295874 -9.295874 0.00082722012 0.013445716 -0.039590322 0.028626267 -9.295874 0 1414600 -9.295874 -9.295874 -0.02895822 -0.045974613 -0.024460747 -0.0164393 -9.295874 0 1414700 -9.295874 -9.295874 0.00040849764 0.0018963681 0.0096849066 -0.010355782 -9.295874 0 1414800 -9.295874 -9.295874 -0.00014658105 -0.0004440824 -0.00015795614 0.0001622954 -9.295874 0 1414875 -9.295874 -9.295874 0.00022197365 0.00019081515 0.00048353171 -8.4259135e-06 -9.295874 0 Loop time of 1.37819 on 1 procs for 561 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29583655895 -9.29587404345 -9.29587404345 Force two-norm initial, final = 0.030449 1.39647e-06 Force max component initial, final = 0.020534 1.27897e-06 Final line search alpha, max atom move = 1 1.27897e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 94.92 Neigh | 0.0034809 | 0.0034809 | 0.0034809 | 0.0 | 0.25 Comm | 0.015849 | 0.015849 | 0.015849 | 0.0 | 1.15 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.04 Other | | 0.05002 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1414875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414875 -9.2949716 -9.2949716 1.5920399 -6.9285236 6.7192963 4.985347 -9.2949716 0 1414900 -9.2949882 -9.2949882 0.06896929 0.089156943 0.034485507 0.083265419 -9.2949882 0 1415000 -9.2949891 -9.2949891 0.0043710002 -0.01079897 -0.0057545601 0.029666531 -9.2949891 0 1415100 -9.2949891 -9.2949891 0.00027670002 0.00010867741 0.00037741239 0.00034401025 -9.2949891 0 1415200 -9.2949891 -9.2949891 0.00015100133 0.00010960164 0.00019680956 0.00014659278 -9.2949891 0 1415234 -9.2949891 -9.2949891 8.2823005e-08 1.7873457e-07 4.1688935e-08 2.804551e-08 -9.2949891 0 Loop time of 0.896985 on 1 procs for 359 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2949715685 -9.29498908882 -9.29498908882 Force two-norm initial, final = 0.0288951 1.41006e-08 Force max component initial, final = 0.0183292 4.26927e-09 Final line search alpha, max atom move = 0.5 2.13464e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85459 | 0.85459 | 0.85459 | 0.0 | 95.27 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Comm | 0.0097206 | 0.0097206 | 0.0097206 | 0.0 | 1.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.03152 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415234 -9.2921283 -9.2921283 5.2442668 -6.8198074 7.4413376 15.11127 -9.2921283 0 1415300 -9.2922487 -9.2922487 0.23329975 -0.065024268 0.1005615 0.66436201 -9.2922487 0 1415400 -9.2922552 -9.2922552 -0.048038791 -0.036813214 -0.001422678 -0.10588048 -9.2922552 0 1415500 -9.2922553 -9.2922553 0.0042306393 -0.022131175 0.017677264 0.017145829 -9.2922553 0 1415600 -9.2922553 -9.2922553 -0.00013364433 0.0072760752 -0.0050009159 -0.0026760923 -9.2922553 0 1415670 -9.2922553 -9.2922553 5.5095038e-05 5.6421736e-05 4.6646947e-05 6.221643e-05 -9.2922553 0 Loop time of 0.965955 on 1 procs for 436 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 = -9.29212825765 -9.29225528711 -9.29225528711 Force two-norm initial, final = 0.0489269 3.0312e-07 Force max component initial, final = 0.0399787 1.64592e-07 Final line search alpha, max atom move = 1 1.64592e-07 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91384 | 0.91384 | 0.91384 | 0.0 | 94.60 Neigh | 0.0044622 | 0.0044622 | 0.0044622 | 0.0 | 0.46 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 1.19 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.04 Other | | 0.03567 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1415670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415670 -9.2955152 -9.2955152 -6.1424247 -1.1549885 -0.27515854 -16.997127 -9.2955152 0 1415700 -9.2956786 -9.2956786 0.23582316 -1.4225842 0.21180425 1.9182495 -9.2956786 0 1415800 -9.29569 -9.29569 -0.069565708 -0.095644142 -0.10717937 -0.005873614 -9.29569 0 1415900 -9.29569 -9.29569 -0.014801785 -0.013818028 -0.017351087 -0.01323624 -9.29569 0 1416000 -9.29569 -9.29569 -0.00073554933 0.00014299631 -0.0017112608 -0.00063838349 -9.29569 0 1416100 -9.29569 -9.29569 -0.00024524594 0.00079974684 -0.0012039747 -0.00033151 -9.29569 0 1416200 -9.29569 -9.29569 -5.7031836e-06 4.319161e-06 -1.7790158e-05 -3.6385536e-06 -9.29569 0 1416229 -9.29569 -9.29569 6.6570775e-05 6.7893305e-05 2.5527503e-05 0.00010629152 -9.29569 0 Loop time of 1.39888 on 1 procs for 559 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2955151742 -9.29569003711 -9.29569003711 Force two-norm initial, final = 0.0462116 3.43184e-07 Force max component initial, final = 0.0449763 2.81276e-07 Final line search alpha, max atom move = 1 2.81276e-07 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 94.80 Neigh | 0.0079474 | 0.0079474 | 0.0079474 | 0.0 | 0.57 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 1.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.04853 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1416229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416229 -9.2921797 -9.2921797 6.8310342 -6.2221417 8.2568913 18.458353 -9.2921797 0 1416300 -9.2923634 -9.2923634 -0.15674373 -0.048142917 -0.26237164 -0.15971663 -9.2923634 0 1416400 -9.2923648 -9.2923648 0.012146135 -0.003973963 -0.042780654 0.083193022 -9.2923648 0 1416500 -9.2923649 -9.2923649 -1.7324542e-05 0.0029417456 -0.00014764079 -0.0028460784 -9.2923649 0 1416596 -9.2923649 -9.2923649 7.6433485e-05 6.3797733e-05 3.4290692e-05 0.00013121203 -9.2923649 0 Loop time of 0.840935 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29217974357 -9.29236486008 -9.29236486008 Force two-norm initial, final = 0.0570594 6.1361e-07 Force max component initial, final = 0.0488313 3.47102e-07 Final line search alpha, max atom move = 0.5 1.73551e-07 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79322 | 0.79322 | 0.79322 | 0.0 | 94.33 Neigh | 0.0043066 | 0.0043066 | 0.0043066 | 0.0 | 0.51 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 1.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.04 Other | | 0.03271 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1416596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416596 -9.2883339 -9.2883339 7.8670888 -6.1084952 7.6222808 22.087481 -9.2883339 0 1416600 -9.2884606 -9.2884606 -27.31428 -17.740679 -43.390138 -20.812024 -9.2884606 0 1416700 -9.288591 -9.288591 0.39909677 0.081674307 0.079063285 1.0365527 -9.288591 0 1416800 -9.2885916 -9.2885916 0.051341977 0.20077147 0.054366551 -0.10111209 -9.2885916 0 1416900 -9.2885918 -9.2885918 0.021808327 -0.032040195 0.0050518343 0.092413342 -9.2885918 0 1417000 -9.2885919 -9.2885919 -0.0017602015 -0.002876653 0.0006429343 -0.0030468859 -9.2885919 0 1417100 -9.2885919 -9.2885919 -0.00027011632 -0.0005067211 0.0003756716 -0.00067929947 -9.2885919 0 1417200 -9.2885919 -9.2885919 -0.00024192118 -9.6525577e-05 -0.0002094229 -0.00041981506 -9.2885919 0 1417231 -9.2885919 -9.2885919 6.5107004e-05 0.00013453592 -4.9086969e-05 0.00010987206 -9.2885919 0 Loop time of 1.71442 on 1 procs for 635 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 = -9.28833388771 -9.28859186377 -9.28859186377 Force two-norm initial, final = 0.0651407 9.68664e-07 Force max component initial, final = 0.058446 3.56164e-07 Final line search alpha, max atom move = 1 3.56164e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 93.83 Neigh | 0.0048602 | 0.0048602 | 0.0048602 | 0.0 | 0.28 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 0.97 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.08356 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417231 -9.2846929 -9.2846929 7.3694248 -5.0196669 6.5293754 20.598566 -9.2846929 0 1417300 -9.2849109 -9.2849109 -0.077437367 -0.063458827 -0.069575003 -0.099278271 -9.2849109 0 1417400 -9.2849137 -9.2849137 -0.033718561 -0.032880172 -0.061021161 -0.007254351 -9.2849137 0 1417500 -9.2849138 -9.2849138 -0.055904425 0.044861914 -0.065598679 -0.14697651 -9.2849138 0 1417600 -9.2849139 -9.2849139 -0.066153367 -0.087440958 -0.081930933 -0.029088211 -9.2849139 0 1417700 -9.2849139 -9.2849139 8.245778e-05 0.0020148811 0.0019901921 -0.0037576999 -9.2849139 0 1417800 -9.2849139 -9.2849139 0.00042401564 0.00027754607 0.00030361755 0.0006908833 -9.2849139 0 1417893 -9.2849139 -9.2849139 -9.0058943e-07 -9.6356429e-06 -1.1872838e-05 1.8806713e-05 -9.2849139 0 Loop time of 1.73689 on 1 procs for 662 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28469290701 -9.28491390826 -9.28491390826 Force two-norm initial, final = 0.0599697 6.91482e-08 Force max component initial, final = 0.0545225 4.97773e-08 Final line search alpha, max atom move = 1 4.97773e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 95.31 Neigh | 0.0039973 | 0.0039973 | 0.0039973 | 0.0 | 0.23 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 1.06 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.04 Other | | 0.05841 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417893 -9.2815081 -9.2815081 6.1604208 -4.1077314 4.6196404 17.969353 -9.2815081 0 1417900 -9.2816212 -9.2816212 0.76349322 0.046545561 2.3613917 -0.11745757 -9.2816212 0 1418000 -9.2816706 -9.2816706 0.63028968 0.46416476 0.28512941 1.1415749 -9.2816706 0 1418100 -9.2816756 -9.2816756 -0.52083931 -0.28961579 -0.85089032 -0.42201183 -9.2816756 0 1418200 -9.2816769 -9.2816769 0.1377653 0.1155618 0.18080459 0.11692952 -9.2816769 0 1418300 -9.2816772 -9.2816772 0.054536213 0.087060319 0.11719811 -0.040649793 -9.2816772 0 1418400 -9.2816772 -9.2816772 -0.0052928831 -0.00049612725 -0.0042262002 -0.011156322 -9.2816772 0 1418500 -9.2816772 -9.2816772 -0.00012282759 -0.00013558241 -0.00014811901 -8.4781339e-05 -9.2816772 0 1418547 -9.2816772 -9.2816772 0.0001954791 -0.00027460771 -0.00052590418 0.0013869492 -9.2816772 0 Loop time of 1.56242 on 1 procs for 654 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28150813442 -9.28167722084 -9.28167722084 Force two-norm initial, final = 0.0514042 4.01971e-06 Force max component initial, final = 0.047576 3.67199e-06 Final line search alpha, max atom move = 1 3.67199e-06 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 94.76 Neigh | 0.0053542 | 0.0053542 | 0.0053542 | 0.0 | 0.34 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 1.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.05745 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418547 -9.2790045 -9.2790045 4.5017162 -3.617774 2.9882117 14.134711 -9.2790045 0 1418600 -9.2791044 -9.2791044 0.26593944 0.32482952 0.32391808 0.14907071 -9.2791044 0 1418700 -9.2791068 -9.2791068 0.027094589 -0.016014296 0.022105038 0.075193026 -9.2791068 0 1418800 -9.2791075 -9.2791075 0.039649655 -0.067123751 0.075975855 0.11009686 -9.2791075 0 1418900 -9.279108 -9.279108 0.040453196 0.071405438 -0.51787902 0.56783317 -9.279108 0 1419000 -9.2791082 -9.2791082 0.0080673509 0.015273297 -0.0084202778 0.017349034 -9.2791082 0 1419100 -9.2791082 -9.2791082 0.0040125687 -0.0022237926 0.0035842109 0.010677288 -9.2791082 0 1419200 -9.2791082 -9.2791082 0.00027862124 0.00034166765 0.00066877731 -0.00017458123 -9.2791082 0 1419273 -9.2791082 -9.2791082 -2.0623768e-06 -1.5403546e-05 -2.6619624e-06 1.1878378e-05 -9.2791082 0 Loop time of 1.93121 on 1 procs for 726 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27900451563 -9.27910818824 -9.27910818824 Force two-norm initial, final = 0.0402888 2.92503e-07 Force max component initial, final = 0.0374324 6.43033e-08 Final line search alpha, max atom move = 0.5 3.21517e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8254 | 1.8254 | 1.8254 | 0.0 | 94.52 Neigh | 0.0033727 | 0.0033727 | 0.0033727 | 0.0 | 0.17 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 1.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.06544 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1419273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419273 -9.2772279 -9.2772279 3.5967647 -1.9600523 2.6923506 10.057996 -9.2772279 0 1419300 -9.2772775 -9.2772775 0.78536531 0.50964941 1.2725578 0.57388867 -9.2772775 0 1419400 -9.2772802 -9.2772802 -0.043505436 -0.10921658 -0.025157663 0.0038579308 -9.2772802 0 1419500 -9.2772805 -9.2772805 -0.030858669 0.10806242 -0.17150563 -0.029132796 -9.2772805 0 1419600 -9.2772806 -9.2772806 -0.0043682214 -0.011026391 0.0044010869 -0.0064793598 -9.2772806 0 1419700 -9.2772806 -9.2772806 0.00078007144 0.0013260778 -0.0031196079 0.0041337445 -9.2772806 0 1419800 -9.2772806 -9.2772806 -0.00069714585 -0.0010347358 4.7276342e-05 -0.0011039781 -9.2772806 0 1419900 -9.2772806 -9.2772806 7.7545291e-05 0.00012113417 6.5926985e-05 4.5574716e-05 -9.2772806 0 1419979 -9.2772806 -9.2772806 5.1474724e-09 3.6398124e-08 6.9697989e-11 -2.1025405e-08 -9.2772806 0 Loop time of 1.91989 on 1 procs for 706 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27722789584 -9.27728061759 -9.27728061759 Force two-norm initial, final = 0.0286575 3.4636e-08 Force max component initial, final = 0.0266408 7.53007e-09 Final line search alpha, max atom move = 0.5 3.76504e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8161 | 1.8161 | 1.8161 | 0.0 | 94.60 Neigh | 0.0048428 | 0.0048428 | 0.0048428 | 0.0 | 0.25 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 1.02 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.04 Other | | 0.07847 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1419979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419979 -9.2762381 -9.2762381 2.2796211 -0.5966792 1.8375506 5.5979917 -9.2762381 0 1420000 -9.2762526 -9.2762526 0.062456728 -0.055249002 -0.023248032 0.26586722 -9.2762526 0 1420100 -9.2762539 -9.2762539 0.053606399 -0.12848521 0.11308972 0.17621468 -9.2762539 0 1420200 -9.2762543 -9.2762543 0.028371407 -0.007144568 0.036100833 0.056157957 -9.2762543 0 1420300 -9.2762544 -9.2762544 -0.027339409 -0.054664823 0.024468169 -0.051821574 -9.2762544 0 1420400 -9.2762545 -9.2762545 -0.00041387117 -0.00078321448 -0.00060797418 0.00014957514 -9.2762545 0 1420500 -9.2762545 -9.2762545 -0.00012042907 2.893056e-05 -0.00025101247 -0.00013920529 -9.2762545 0 1420600 -9.2762545 -9.2762545 -7.3552871e-06 -1.2256538e-05 2.3697804e-06 -1.2179104e-05 -9.2762545 0 1420615 -9.2762545 -9.2762545 7.9164892e-07 2.7903329e-06 -7.4090278e-06 6.9936416e-06 -9.2762545 0 Loop time of 1.55479 on 1 procs for 636 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27623806011 -9.27625446519 -9.27625446519 Force two-norm initial, final = 0.0160108 2.82747e-08 Force max component initial, final = 0.0148296 1.96287e-08 Final line search alpha, max atom move = 1 1.96287e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 95.08 Neigh | 0.0028582 | 0.0028582 | 0.0028582 | 0.0 | 0.18 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 1.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.04 Other | | 0.05566 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1420615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420615 -9.2760583 -9.2760583 0.31759459 0.10108291 0.017588296 0.83411256 -9.2760583 0 1420700 -9.2760586 -9.2760586 0.036958396 0.041088162 0.038259765 0.031527262 -9.2760586 0 1420800 -9.2760587 -9.2760587 0.0023743896 0.011705337 0.0064601545 -0.011042323 -9.2760587 0 1420900 -9.2760587 -9.2760587 -0.0011149598 -0.0011428969 0.00011495498 -0.0023169375 -9.2760587 0 1421000 -9.2760587 -9.2760587 -0.00032849773 -0.0010968128 -0.001033671 0.0011449906 -9.2760587 0 1421100 -9.2760587 -9.2760587 5.327118e-05 8.0154116e-05 6.7851909e-05 1.1807516e-05 -9.2760587 0 1421131 -9.2760587 -9.2760587 -5.0924494e-06 2.1138953e-05 -2.8839858e-05 -7.5764437e-06 -9.2760587 0 Loop time of 1.33744 on 1 procs for 516 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27605830213 -9.2760586528 -9.2760586528 Force two-norm initial, final = 0.00227238 1.02552e-07 Force max component initial, final = 0.00220984 7.64077e-08 Final line search alpha, max atom move = 1 7.64077e-08 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2772 | 1.2772 | 1.2772 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 1.04 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.04 Other | | 0.04571 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421131 -9.2767007 -9.2767007 -1.3064014 0.749119 -0.92965876 -3.7386643 -9.2767007 0 1421200 -9.2767081 -9.2767081 0.056541576 0.22539355 0.015524857 -0.071293677 -9.2767081 0 1421300 -9.2767084 -9.2767084 -0.098964612 -0.12707796 -0.083354734 -0.086461138 -9.2767084 0 1421400 -9.2767084 -9.2767084 0.0076693831 0.0012243536 -0.0063450998 0.028128896 -9.2767084 0 1421500 -9.2767084 -9.2767084 0.0012063136 0.0019173897 0.0017486992 -4.7148021e-05 -9.2767084 0 1421600 -9.2767084 -9.2767084 -0.0020443617 -0.0045305219 -0.0019229478 0.00032038466 -9.2767084 0 1421700 -9.2767084 -9.2767084 0.00170327 0.0012891393 0.0023692351 0.0014514357 -9.2767084 0 1421711 -9.2767084 -9.2767084 0.00027153952 0.00090559013 0.00088810565 -0.00097907722 -9.2767084 0 Loop time of 1.30957 on 1 procs for 580 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27670072677 -9.27670842779 -9.27670842779 Force two-norm initial, final = 0.0106204 5.10458e-06 Force max component initial, final = 0.00990509 2.59395e-06 Final line search alpha, max atom move = 1 2.59395e-06 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 94.87 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.08 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 1.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.04 Other | | 0.04971 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421711 -9.2781291 -9.2781291 -3.1506283 1.1690353 -2.4607963 -8.160124 -9.2781291 0 1421800 -9.2781662 -9.2781662 0.35861026 0.35789499 0.50973172 0.20820406 -9.2781662 0 1421900 -9.2781664 -9.2781664 0.0091721132 0.0084105835 0.016129273 0.0029764827 -9.2781664 0 1422000 -9.2781664 -9.2781664 0.028396838 0.027341935 0.044641641 0.013206939 -9.2781664 0 1422100 -9.2781664 -9.2781664 0.0087647021 0.0033977889 0.012649743 0.010246575 -9.2781664 0 1422200 -9.2781664 -9.2781664 -8.5847427e-05 -0.0021630437 -0.00039129743 0.0022967988 -9.2781664 0 1422300 -9.2781664 -9.2781664 -0.0002282627 -0.00025443322 -0.00042023957 -1.0115315e-05 -9.2781664 0 1422400 -9.2781664 -9.2781664 -2.1370145e-05 -8.0274817e-06 -1.6792786e-05 -3.9290167e-05 -9.2781664 0 1422416 -9.2781664 -9.2781664 -5.5838974e-08 -2.1511691e-06 1.3374791e-06 6.4617302e-07 -9.2781664 0 Loop time of 1.86809 on 1 procs for 705 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.27812906422 -9.27816642057 -9.27816642057 Force two-norm initial, final = 0.0232761 8.38075e-09 Force max component initial, final = 0.021618 5.69809e-09 Final line search alpha, max atom move = 0.5 2.84904e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7686 | 1.7686 | 1.7686 | 0.0 | 94.67 Neigh | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 0.14 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 1.02 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.07706 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1422416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422416 -9.2802978 -9.2802978 -4.240509 2.4547459 -3.1774934 -11.998779 -9.2802978 0 1422500 -9.2803797 -9.2803797 0.056868723 0.19835179 0.16042323 -0.18816885 -9.2803797 0 1422600 -9.2803801 -9.2803801 -0.12239348 -0.11040996 -0.11766281 -0.13910766 -9.2803801 0 1422700 -9.2803802 -9.2803802 0.0027365837 -0.014577495 -0.014526347 0.037313593 -9.2803802 0 1422800 -9.2803802 -9.2803802 0.027695449 0.023641579 0.024754951 0.034689816 -9.2803802 0 1422900 -9.2803802 -9.2803802 -0.0078222342 0.0095656048 -0.022344352 -0.010687956 -9.2803802 0 1423000 -9.2803802 -9.2803802 1.1017942e-06 -2.8090364e-05 2.7073421e-05 4.3223256e-06 -9.2803802 0 1423100 -9.2803802 -9.2803802 5.9433625e-06 2.6489711e-05 -1.1260345e-05 2.6007216e-06 -9.2803802 0 1423129 -9.2803802 -9.2803802 5.4346421e-07 -1.0948158e-07 5.713686e-07 1.1685056e-06 -9.2803802 0 Loop time of 1.88506 on 1 procs for 713 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28029775649 -9.28038018371 -9.28038018371 Force two-norm initial, final = 0.0342339 3.86961e-09 Force max component initial, final = 0.0317834 3.0953e-09 Final line search alpha, max atom move = 0.5 1.54765e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7817 | 1.7817 | 1.7817 | 0.0 | 94.52 Neigh | 0.019585 | 0.019585 | 0.019585 | 0.0 | 1.04 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 0.99 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.06425 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1423129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423129 -9.2831764 -9.2831764 -4.2261116 4.7381373 -3.0946195 -14.321853 -9.2831764 0 1423200 -9.2832983 -9.2832983 0.22336859 0.37221362 0.29543192 0.0024602265 -9.2832983 0 1423300 -9.283301 -9.283301 -0.010189769 0.27421101 -0.01285475 -0.29192557 -9.283301 0 1423400 -9.283302 -9.283302 -0.073731462 -0.093210718 -0.29818431 0.17020064 -9.283302 0 1423500 -9.2833034 -9.2833034 0.099240259 0.27228333 0.023406295 0.0020311479 -9.2833034 0 1423600 -9.2833036 -9.2833036 0.028999418 0.0074862132 0.027312575 0.052199465 -9.2833036 0 1423700 -9.2833036 -9.2833036 0.017344868 0.039606207 -0.012126849 0.024555245 -9.2833036 0 1423800 -9.2833036 -9.2833036 0.0085342345 0.026422358 0.0073483983 -0.0081680524 -9.2833036 0 1423900 -9.2833036 -9.2833036 -0.0078245502 -0.0039665964 -0.01577816 -0.0037288944 -9.2833036 0 1424000 -9.2833036 -9.2833036 0.001287959 0.0018083173 0.00033433572 0.001721224 -9.2833036 0 1424100 -9.2833036 -9.2833036 -3.2088788e-05 0.00017712226 -0.00012590559 -0.00014748304 -9.2833036 0 1424186 -9.2833036 -9.2833036 -1.058374e-06 -1.1583185e-06 -1.0431521e-06 -9.7365144e-07 -9.2833036 0 Loop time of 2.3605 on 1 procs for 1057 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 = -9.28317638193 -9.28330363632 -9.28330363632 Force two-norm initial, final = 0.0417095 1.71638e-07 Force max component initial, final = 0.0379303 5.63011e-08 Final line search alpha, max atom move = 0.5 2.81505e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2296 | 2.2296 | 2.2296 | 0.0 | 94.46 Neigh | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.12 Comm | 0.028405 | 0.028405 | 0.028405 | 0.0 | 1.20 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.04 Other | | 0.09848 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1424186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424186 -9.2865872 -9.2865872 -6.3535872 4.1509181 -5.3596703 -17.852009 -9.2865872 0 1424200 -9.2867439 -9.2867439 0.6037196 0.9104067 0.28582978 0.61492231 -9.2867439 0 1424300 -9.286777 -9.286777 -0.056080131 -0.13666259 -0.016147969 -0.01542983 -9.286777 0 1424400 -9.2867776 -9.2867776 0.030369178 0.067769882 0.00095271564 0.022384937 -9.2867776 0 1424500 -9.2867776 -9.2867776 -0.0079433058 -0.0087530221 -0.013904255 -0.0011726399 -9.2867776 0 1424600 -9.2867776 -9.2867776 0.00078132641 0.0020433183 0.00068875809 -0.0003880972 -9.2867776 0 1424700 -9.2867776 -9.2867776 4.2707192e-05 7.3228529e-05 4.3647233e-05 1.1245814e-05 -9.2867776 0 1424778 -9.2867776 -9.2867776 1.0199947e-06 1.5251459e-06 1.1275122e-06 4.0732606e-07 -9.2867776 0 Loop time of 1.54213 on 1 procs for 592 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28658722699 -9.28677763966 -9.28677763966 Force two-norm initial, final = 0.0516384 1.0948e-08 Force max component initial, final = 0.047271 4.03702e-09 Final line search alpha, max atom move = 1 4.03702e-09 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 94.36 Neigh | 0.0085835 | 0.0085835 | 0.0085835 | 0.0 | 0.56 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 1.04 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.04 Other | | 0.06154 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1424778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424778 -9.2903108 -9.2903108 -7.3569142 3.9996426 -6.3176494 -19.752736 -9.2903108 0 1424800 -9.2905157 -9.2905157 -0.54975609 -1.4961562 -0.2284912 0.075379134 -9.2905157 0 1424900 -9.290534 -9.290534 -0.17324426 -0.46333301 -0.09538091 0.038981141 -9.290534 0 1425000 -9.2905359 -9.2905359 0.16639697 0.40338713 -0.0098208317 0.10562461 -9.2905359 0 1425100 -9.2905368 -9.2905368 -0.10233825 -0.21024225 0.023410416 -0.12018291 -9.2905368 0 1425200 -9.2905376 -9.2905376 -0.022632288 -0.089958567 0.037906679 -0.015844977 -9.2905376 0 1425300 -9.2905376 -9.2905376 0.001632458 0.0015853358 -0.0010773273 0.0043893656 -9.2905376 0 1425400 -9.2905376 -9.2905376 -0.00092104533 -0.00031306842 -0.0011511384 -0.0012989292 -9.2905376 0 1425426 -9.2905376 -9.2905376 2.8091095e-05 2.0556057e-05 6.2265422e-05 1.4518056e-06 -9.2905376 0 Loop time of 1.49111 on 1 procs for 648 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 = -9.29031076935 -9.29053761184 -9.29053761184 Force two-norm initial, final = 0.0570392 2.03494e-07 Force max component initial, final = 0.0522904 1.64797e-07 Final line search alpha, max atom move = 1 1.64797e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 95.03 Neigh | 0.0048816 | 0.0048816 | 0.0048816 | 0.0 | 0.33 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 1.11 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.04 Other | | 0.05186 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425426 -9.2938566 -9.2938566 -6.8847991 5.721539 -7.888305 -18.487631 -9.2938566 0 1425500 -9.2940564 -9.2940564 0.051216153 0.62166106 -0.082551923 -0.38546068 -9.2940564 0 1425600 -9.2940579 -9.2940579 0.0048220625 0.06158408 -0.012317924 -0.034799969 -9.2940579 0 1425700 -9.294058 -9.294058 0.038495224 0.12312175 0.062227726 -0.069863806 -9.294058 0 1425800 -9.2940581 -9.2940581 -0.1028595 -0.12137918 -0.12044099 -0.06675834 -9.2940581 0 1425900 -9.2940582 -9.2940582 -0.0016163071 -0.0032664983 -0.0032212708 0.0016388478 -9.2940582 0 1426000 -9.2940582 -9.2940582 -0.00053827968 -0.0020140714 -0.0019434213 0.0023426537 -9.2940582 0 1426100 -9.2940582 -9.2940582 0.0014776446 -0.00042987744 -0.00035806338 0.0052208747 -9.2940582 0 1426145 -9.2940582 -9.2940582 8.6503544e-07 -2.5303723e-06 -3.4265184e-07 5.4681304e-06 -9.2940582 0 Loop time of 1.55659 on 1 procs for 719 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 = -9.29385657464 -9.2940581948 -9.2940581948 Force two-norm initial, final = 0.0563209 1.89161e-07 Force max component initial, final = 0.0489271 3.61846e-08 Final line search alpha, max atom move = 0.5 1.80923e-08 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 94.48 Neigh | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 0.50 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 1.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.05845 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1426145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426145 -9.2965451 -9.2965451 -4.9054906 6.0033759 -7.5503784 -13.169469 -9.2965451 0 1426200 -9.2966476 -9.2966476 1.1963309 0.026513942 1.9692113 1.5932673 -9.2966476 0 1426300 -9.296653 -9.296653 0.050577238 -0.0022471894 -0.10457931 0.25855821 -9.296653 0 1426400 -9.2966533 -9.2966533 -0.024208117 0.036092003 -0.096406139 -0.012310215 -9.2966533 0 1426500 -9.2966535 -9.2966535 0.0090972222 0.0096398032 0.0069407008 0.010711163 -9.2966535 0 1426600 -9.2966535 -9.2966535 -0.00092917915 -0.0025036565 -0.00093876867 0.00065488768 -9.2966535 0 1426700 -9.2966535 -9.2966535 -6.295598e-06 -1.3437795e-05 4.5776229e-06 -1.0026622e-05 -9.2966535 0 1426772 -9.2966535 -9.2966535 -7.7357959e-06 3.9424689e-06 -1.465428e-05 -1.2495577e-05 -9.2966535 0 Loop time of 1.51347 on 1 procs for 627 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29654514758 -9.29665350812 -9.29665350812 Force two-norm initial, final = 0.0439073 5.43248e-08 Force max component initial, final = 0.0348434 3.8771e-08 Final line search alpha, max atom move = 1 3.8771e-08 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 95.27 Neigh | 0.0033405 | 0.0033405 | 0.0033405 | 0.0 | 0.22 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 1.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.04 Other | | 0.05117 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1426772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426772 -9.2974297 -9.2974297 -1.3664195 7.4998527 -7.3756646 -4.2234466 -9.2974297 0 1426800 -9.2974436 -9.2974436 -0.044322108 -0.013876478 -0.055322321 -0.063767526 -9.2974436 0 1426900 -9.2974444 -9.2974444 0.014826512 0.013683697 0.024199332 0.0065965077 -9.2974444 0 1427000 -9.2974444 -9.2974444 -0.031665602 -0.071607851 -0.039755948 0.016366993 -9.2974444 0 1427100 -9.2974444 -9.2974444 0.005150324 0.0042387488 0.0048667964 0.0063454269 -9.2974444 0 1427200 -9.2974444 -9.2974444 0.00051974534 0.0010195791 -0.00014802872 0.00068768567 -9.2974444 0 1427252 -9.2974444 -9.2974444 0.00049333514 0.00030394035 0.00051843968 0.0006576254 -9.2974444 0 Loop time of 1.19959 on 1 procs for 480 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29742966739 -9.29744443262 -9.29744443262 Force two-norm initial, final = 0.0300935 2.37113e-06 Force max component initial, final = 0.0198392 1.73965e-06 Final line search alpha, max atom move = 1 1.73965e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 95.55 Neigh | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.13 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 1.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.04 Other | | 0.03897 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427252 -9.2957453 -9.2957453 3.857188 7.9400353 -5.7125234 9.344052 -9.2957453 0 1427300 -9.2957915 -9.2957915 0.24275178 0.35323594 0.37931674 -0.0042973341 -9.2957915 0 1427400 -9.2957928 -9.2957928 -0.20119427 -0.26884321 -0.27525951 -0.059480074 -9.2957928 0 1427500 -9.295793 -9.295793 0.075986356 0.093174126 0.090560623 0.044224318 -9.295793 0 1427600 -9.295793 -9.295793 -0.037568991 -0.037157779 -0.043390541 -0.032158653 -9.295793 0 1427700 -9.2957931 -9.2957931 0.001179043 -0.00034808147 0.0020726588 0.0018125516 -9.2957931 0 1427800 -9.2957931 -9.2957931 0.00065475981 0.00010658342 0.00082004685 0.0010376492 -9.2957931 0 1427900 -9.2957931 -9.2957931 0.00013715621 -0.00033280879 0.00049856861 0.00024570882 -9.2957931 0 1427958 -9.2957931 -9.2957931 -1.5855563e-07 -1.872481e-07 -1.1743232e-07 -1.7098645e-07 -9.2957931 0 Loop time of 1.68747 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29574534436 -9.2957930571 -9.2957930571 Force two-norm initial, final = 0.0361673 2.09456e-08 Force max component initial, final = 0.0247164 3.69268e-09 Final line search alpha, max atom move = 0.5 1.84634e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 94.73 Neigh | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.05 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 1.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.06941 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427958 -9.2913686 -9.2913686 8.2829148 7.0367105 -5.0227614 22.834795 -9.2913686 0 1428000 -9.2916418 -9.2916418 -0.11466668 -0.3974399 0.0083565807 0.045083292 -9.2916418 0 1428100 -9.2916564 -9.2916564 0.0045424046 0.1355531 -0.095938064 -0.025987827 -9.2916564 0 1428200 -9.2916566 -9.2916566 0.036047285 0.0039137905 0.078769226 0.025458837 -9.2916566 0 1428300 -9.2916567 -9.2916567 -0.018175174 -0.091743282 0.054706629 -0.017488867 -9.2916567 0 1428400 -9.2916568 -9.2916568 -0.0052424645 -0.022000019 -0.0095555434 0.015828169 -9.2916568 0 1428500 -9.2916568 -9.2916568 0.0025847657 -0.0005753861 0.00046711022 0.007862573 -9.2916568 0 1428600 -9.2916568 -9.2916568 0.0037027648 0.00437132 0.0037387745 0.0029981999 -9.2916568 0 1428700 -9.2916568 -9.2916568 0.001494882 0.0029041483 0.00015146095 0.0014290367 -9.2916568 0 1428800 -9.2916568 -9.2916568 0.00020015602 -1.8322179e-05 0.00015332508 0.00046546516 -9.2916568 0 1428900 -9.2916568 -9.2916568 0.0001644802 4.9468335e-05 -0.00012881224 0.00057278449 -9.2916568 0 1429000 -9.2916568 -9.2916568 0.00097862168 0.001568986 7.4608066e-05 0.001292271 -9.2916568 0 1429022 -9.2916568 -9.2916568 -9.5850581e-07 2.0241724e-05 -1.2648008e-05 -1.0469234e-05 -9.2916568 0 Loop time of 2.4032 on 1 procs for 1064 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 = -9.29136855796 -9.29165675722 -9.29165675722 Force two-norm initial, final = 0.0660415 3.70306e-07 Force max component initial, final = 0.0604095 6.92807e-08 Final line search alpha, max atom move = 0.5 3.46404e-08 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2554 | 2.2554 | 2.2554 | 0.0 | 93.85 Neigh | 0.0073578 | 0.0073578 | 0.0073578 | 0.0 | 0.31 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 1.12 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.04 Other | | 0.1122 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1429022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429022 -9.2850577 -9.2850577 11.802634 4.7326747 -3.6007262 34.275954 -9.2850577 0 1429100 -9.285659 -9.285659 -0.011232455 0.38046306 -0.37279237 -0.041368058 -9.285659 0 1429200 -9.2856631 -9.2856631 -0.14424953 0.11472099 0.11275307 -0.66022266 -9.2856631 0 1429300 -9.2856639 -9.2856639 0.041131948 0.025830028 0.33007026 -0.23250444 -9.2856639 0 1429400 -9.285665 -9.285665 0.032508208 -0.013329784 -0.079655085 0.19050949 -9.285665 0 1429500 -9.285665 -9.285665 0.010164539 0.014260563 0.0051160207 0.011117034 -9.285665 0 1429600 -9.285665 -9.285665 0.0032258172 0.0045542847 0.0021935335 0.0029296334 -9.285665 0 1429700 -9.2856651 -9.2856651 0.0011538314 0.001375215 0.0010283036 0.0010579756 -9.2856651 0 1429800 -9.2856651 -9.2856651 -0.00014675757 -0.00017721957 -0.00022297101 -4.0082111e-05 -9.2856651 0 1429900 -9.2856651 -9.2856651 -0.00023478422 -0.00057241969 -0.00018784558 5.5912619e-05 -9.2856651 0 1429907 -9.2856651 -9.2856651 0.00010068075 0.00017724611 -5.119842e-05 0.00017599455 -9.2856651 0 Loop time of 1.93225 on 1 procs for 885 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28505766313 -9.28566505109 -9.28566505109 Force two-norm initial, final = 0.0943956 8.72253e-07 Force max component initial, final = 0.090705 4.69267e-07 Final line search alpha, max atom move = 1 4.69267e-07 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8303 | 1.8303 | 1.8303 | 0.0 | 94.72 Neigh | 0.0077538 | 0.0077538 | 0.0077538 | 0.0 | 0.40 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 1.19 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.07034 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429907 -9.2777699 -9.2777699 14.648827 2.9154004 -2.045884 43.076964 -9.2777699 0 1430000 -9.27865 -9.27865 -0.010189976 -0.17907697 0.24230068 -0.093793638 -9.27865 0 1430100 -9.2786588 -9.2786588 0.025477102 0.061163666 -0.01371254 0.028980182 -9.2786588 0 1430200 -9.2786589 -9.2786589 0.058515275 -0.053301822 0.13037055 0.098477098 -9.2786589 0 1430300 -9.278659 -9.278659 -0.0012702914 0.003598871 -0.0050241204 -0.0023856247 -9.278659 0 1430400 -9.278659 -9.278659 -0.00026189195 -0.00033658625 -0.00035736783 -9.172178e-05 -9.278659 0 1430462 -9.278659 -9.278659 -0.00011586286 -5.183592e-05 -0.00028846058 -7.2920877e-06 -9.278659 0 Loop time of 1.26505 on 1 procs for 555 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27776990087 -9.27865904174 -9.27865904174 Force two-norm initial, final = 0.117219 7.89793e-07 Force max component initial, final = 0.114042 7.64062e-07 Final line search alpha, max atom move = 1 7.64062e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.19 | 1.19 | 1.19 | 0.0 | 94.07 Neigh | 0.012384 | 0.012384 | 0.012384 | 0.0 | 0.98 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 1.22 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.04 Other | | 0.04664 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1430462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430462 -9.2704503 -9.2704503 16.035951 2.0155641 -0.36484607 46.457134 -9.2704503 0 1430500 -9.2713801 -9.2713801 -0.058656826 0.27522873 1.3716377 -1.8228369 -9.2713801 0 1430600 -9.2714215 -9.2714215 -0.49527478 -0.089949135 -1.0167124 -0.37916278 -9.2714215 0 1430700 -9.2714316 -9.2714316 -0.16900261 0.076245727 -0.40577835 -0.17747521 -9.2714316 0 1430800 -9.2714392 -9.2714392 -0.2402435 -0.21667765 0.10341454 -0.60746738 -9.2714392 0 1430900 -9.2714502 -9.2714502 -0.018889601 -0.030367437 -0.015597592 -0.010703775 -9.2714502 0 1431000 -9.2714502 -9.2714502 -0.0016401469 0.00019140512 -0.0018293413 -0.0032825046 -9.2714502 0 1431100 -9.2714502 -9.2714502 0.00013137548 0.00011402469 0.0002170554 6.3046353e-05 -9.2714502 0 1431116 -9.2714502 -9.2714502 -4.7215052e-05 -5.2558726e-05 3.8048942e-05 -0.00012713537 -9.2714502 0 Loop time of 1.40099 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 = -9.27045034278 -9.27145017286 -9.27145017286 Force two-norm initial, final = 0.126093 3.87522e-07 Force max component initial, final = 0.123054 3.36735e-07 Final line search alpha, max atom move = 1 3.36735e-07 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 94.14 Neigh | 0.0097003 | 0.0097003 | 0.0097003 | 0.0 | 0.69 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 1.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.05408 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1431116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431116 -9.2636375 -9.2636375 15.171564 0.1848739 -0.25958851 45.589408 -9.2636375 0 1431200 -9.2645692 -9.2645692 -0.0004966448 0.094561535 -0.098541533 0.002490063 -9.2645692 0 1431300 -9.2645803 -9.2645803 -0.19200219 -0.28945186 -0.27303374 -0.013520976 -9.2645803 0 1431400 -9.2645809 -9.2645809 0.062592276 0.031437913 0.038377673 0.11796124 -9.2645809 0 1431500 -9.264581 -9.264581 -0.051143925 0.11425927 -0.3035412 0.035850149 -9.264581 0 1431600 -9.264581 -9.264581 -0.0020002035 -0.0021606153 -0.0051878302 0.0013478352 -9.264581 0 1431700 -9.264581 -9.264581 -1.4475697e-05 -8.4928805e-05 6.015674e-05 -1.8655027e-05 -9.264581 0 1431800 -9.264581 -9.264581 2.0724752e-05 2.1508088e-05 2.926116e-05 1.1405007e-05 -9.264581 0 1431822 -9.264581 -9.264581 -7.4182311e-08 -9.4426068e-08 -6.5848862e-08 -6.2272003e-08 -9.264581 0 Loop time of 1.49701 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 = -9.26363752143 -9.26458104088 -9.26458104088 Force two-norm initial, final = 0.123604 1.27781e-08 Force max component initial, final = 0.120828 3.32401e-09 Final line search alpha, max atom move = 0.5 1.66201e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 93.87 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 0.90 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 1.28 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.05833 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1431822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431822 -9.2575987 -9.2575987 13.817094 -0.75417453 -0.087604952 42.293061 -9.2575987 0 1431900 -9.2583752 -9.2583752 -1.8897831 -2.6525688 -0.3386019 -2.6781786 -9.2583752 0 1432000 -9.258405 -9.258405 -0.16299506 -0.1777411 -0.38874234 0.077498259 -9.258405 0 1432100 -9.2584056 -9.2584056 0.056759731 0.038898959 0.0070060884 0.12437415 -9.2584056 0 1432200 -9.2584058 -9.2584058 -0.0046012222 -0.0047869124 -0.0021358882 -0.006880866 -9.2584058 0 1432300 -9.2584058 -9.2584058 -0.0096577806 -0.008630862 -0.0067917521 -0.013550728 -9.2584058 0 1432400 -9.2584058 -9.2584058 0.00012427331 0.0001214651 0.00017125967 8.0095169e-05 -9.2584058 0 1432500 -9.2584058 -9.2584058 -5.8163898e-05 -0.00016799107 -5.9547605e-06 -5.4585945e-07 -9.2584058 0 1432527 -9.2584058 -9.2584058 3.7734916e-06 2.3995078e-05 -9.0440346e-06 -3.6305682e-06 -9.2584058 0 Loop time of 1.57369 on 1 procs for 705 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2575986599 -9.25840578108 -9.25840578108 Force two-norm initial, final = 0.114672 8.54813e-08 Force max component initial, final = 0.11216 6.3675e-08 Final line search alpha, max atom move = 0.5 3.18375e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 94.40 Neigh | 0.010451 | 0.010451 | 0.010451 | 0.0 | 0.66 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 1.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.05803 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1432527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432527 -9.2523463 -9.2523463 12.177241 -1.5571004 0.24347805 37.845344 -9.2523463 0 1432600 -9.2529849 -9.2529849 -0.043564254 -0.059007339 -0.023027852 -0.048657569 -9.2529849 0 1432700 -9.2529923 -9.2529923 0.1035741 0.24797901 0.18382198 -0.12107868 -9.2529923 0 1432800 -9.2529923 -9.2529923 0.0040897668 0.010450546 0.0098782012 -0.0080594465 -9.2529923 0 1432882 -9.2529923 -9.2529923 -2.9987469e-07 -2.159932e-06 1.1471011e-06 1.1320685e-07 -9.2529923 0 Loop time of 0.766145 on 1 procs for 355 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 = -9.25234629221 -9.25299228899 -9.25299228899 Force two-norm initial, final = 0.102674 3.33259e-07 Force max component initial, final = 0.10042 6.69319e-08 Final line search alpha, max atom move = 0.5 3.3466e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71942 | 0.71942 | 0.71942 | 0.0 | 93.90 Neigh | 0.0080791 | 0.0080791 | 0.0080791 | 0.0 | 1.05 Comm | 0.0096233 | 0.0096233 | 0.0096233 | 0.0 | 1.26 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.05 Other | | 0.02858 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432882 -9.2478814 -9.2478814 9.7938762 -2.4117521 -0.061875143 31.855256 -9.2478814 0 1432900 -9.2482918 -9.2482918 -1.0250245 -1.2213285 -1.1378359 -0.71590922 -9.2482918 0 1433000 -9.2483601 -9.2483601 -0.015470711 0.02399148 0.22194178 -0.29234539 -9.2483601 0 1433100 -9.2483613 -9.2483613 -0.069127003 -0.11661251 -0.11187596 0.021107463 -9.2483613 0 1433200 -9.2483614 -9.2483614 -0.0018085262 -0.0093791295 0.0060100508 -0.0020564999 -9.2483614 0 1433300 -9.2483614 -9.2483614 0.0062723371 -0.0043090848 0.016411606 0.0067144905 -9.2483614 0 1433400 -9.2483614 -9.2483614 0.000312745 -0.00049110035 0.00048809916 0.00094123619 -9.2483614 0 1433500 -9.2483614 -9.2483614 0.00017206915 -7.9250781e-06 8.1793267e-05 0.00044233926 -9.2483614 0 1433588 -9.2483614 -9.2483614 -3.5872137e-08 1.7716604e-06 -5.7218862e-07 -1.3070882e-06 -9.2483614 0 Loop time of 1.65501 on 1 procs for 706 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24788143496 -9.24836139748 -9.24836139748 Force two-norm initial, final = 0.0866606 2.01121e-07 Force max component initial, final = 0.084569 5.23114e-08 Final line search alpha, max atom move = 0.5 2.61557e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 94.86 Neigh | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 0.58 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 1.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.04 Other | | 0.05633 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1433588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433588 -9.2441897 -9.2441897 8.0183065 -2.4247864 -0.073423967 26.55313 -9.2441897 0 1433600 -9.2444594 -9.2444594 0.2418923 0.079988788 0.30543446 0.34025366 -9.2444594 0 1433700 -9.244523 -9.244523 0.02376552 -0.12015914 0.028858237 0.16259747 -9.244523 0 1433800 -9.2445232 -9.2445232 -0.023588666 -0.027597281 -0.040320999 -0.0028477179 -9.2445232 0 1433900 -9.2445232 -9.2445232 -0.0026382902 -0.002657873 -0.00082006006 -0.0044369376 -9.2445232 0 1434000 -9.2445232 -9.2445232 0.00018294854 0.00021472495 0.00016549954 0.00016862113 -9.2445232 0 1434085 -9.2445232 -9.2445232 -6.9840084e-07 -7.8095228e-07 -7.4680146e-07 -5.6744878e-07 -9.2445232 0 Loop time of 1.17808 on 1 procs for 497 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24418966729 -9.24452315923 -9.24452315923 Force two-norm initial, final = 0.0723398 3.62355e-09 Force max component initial, final = 0.070525 2.07507e-09 Final line search alpha, max atom move = 1 2.07507e-09 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 94.98 Neigh | 0.0059805 | 0.0059805 | 0.0059805 | 0.0 | 0.51 Comm | 0.012898 | 0.012898 | 0.012898 | 0.0 | 1.09 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.03975 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1434085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434085 -9.2412084 -9.2412084 6.9563201 -1.7072731 0.25818019 22.318053 -9.2412084 0 1434100 -9.2414053 -9.2414053 -4.5862234 2.1343939 -2.6846837 -13.208381 -9.2414053 0 1434200 -9.2414319 -9.2414319 -0.45277953 0.27337672 -0.50498068 -1.1267346 -9.2414319 0 1434300 -9.241437 -9.241437 -0.32627574 -0.20063552 -0.41766489 -0.3605268 -9.241437 0 1434400 -9.241438 -9.241438 0.271831 0.23049754 0.23542146 0.34957402 -9.241438 0 1434500 -9.2414389 -9.2414389 0.052905154 0.070784357 0.060434168 0.027496936 -9.2414389 0 1434600 -9.2414389 -9.2414389 0.022810707 0.0013312427 0.048288768 0.018812109 -9.2414389 0 1434700 -9.2414389 -9.2414389 0.00011704957 0.0025831594 -0.0035636426 0.0013316319 -9.2414389 0 1434800 -9.2414389 -9.2414389 -0.0028055052 -0.0043770178 -0.0024123539 -0.001627144 -9.2414389 0 1434860 -9.2414389 -9.2414389 -1.2034821e-06 0.00016472666 -0.00012805928 -4.0277825e-05 -9.2414389 0 Loop time of 1.92276 on 1 procs for 775 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24120841643 -9.24143888494 -9.24143888494 Force two-norm initial, final = 0.060671 5.74928e-07 Force max component initial, final = 0.0592984 4.37829e-07 Final line search alpha, max atom move = 1 4.37829e-07 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8326 | 1.8326 | 1.8326 | 0.0 | 95.31 Neigh | 0.0077188 | 0.0077188 | 0.0077188 | 0.0 | 0.40 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 1.06 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.0612 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434860 -9.2389259 -9.2389259 5.3312185 -1.427092 0.2059775 17.21477 -9.2389259 0 1434900 -9.2390576 -9.2390576 0.09793071 -0.045422585 -0.031092011 0.37030673 -9.2390576 0 1435000 -9.2390649 -9.2390649 -0.17753345 -0.16093071 -0.16005797 -0.21161167 -9.2390649 0 1435100 -9.2390649 -9.2390649 0.061213789 0.054157905 0.066930231 0.062553233 -9.2390649 0 1435200 -9.2390649 -9.2390649 -0.0080576143 -0.0061900076 -0.008474661 -0.0095081742 -9.2390649 0 1435274 -9.2390649 -9.2390649 0.0010709105 0.00032173461 0.001120337 0.0017706598 -9.2390649 0 Loop time of 0.917769 on 1 procs for 414 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 = -9.23892587591 -9.23906492707 -9.23906492707 Force two-norm initial, final = 0.0468218 6.01758e-06 Force max component initial, final = 0.0457539 4.70613e-06 Final line search alpha, max atom move = 1 4.70613e-06 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86438 | 0.86438 | 0.86438 | 0.0 | 94.18 Neigh | 0.0061543 | 0.0061543 | 0.0061543 | 0.0 | 0.67 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 1.24 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.04 Other | | 0.03541 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1435274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435274 -9.2372958 -9.2372958 3.7885862 -1.0698366 0.14646078 12.289134 -9.2372958 0 1435300 -9.2373618 -9.2373618 0.57460185 0.53395171 0.61844684 0.571407 -9.2373618 0 1435400 -9.2373677 -9.2373677 -6.8314304e-05 -0.0095004912 0.0055689442 0.0037266041 -9.2373677 0 1435500 -9.2373677 -9.2373677 0.0077789508 0.0096771309 0.039097018 -0.025437297 -9.2373677 0 1435600 -9.2373677 -9.2373677 -0.00027372837 -4.5191198e-05 -0.00078209476 6.10085e-06 -9.2373677 0 1435629 -9.2373677 -9.2373677 -1.0520035e-06 -5.3565441e-07 -2.0183425e-06 -6.0201357e-07 -9.2373677 0 Loop time of 0.7211 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 = -9.23729580532 -9.23736774186 -9.23736774186 Force two-norm initial, final = 0.0334365 2.49918e-07 Force max component initial, final = 0.0326708 4.69655e-08 Final line search alpha, max atom move = 0.5 2.34828e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 94.39 Neigh | 0.0031972 | 0.0031972 | 0.0031972 | 0.0 | 0.44 Comm | 0.0089753 | 0.0089753 | 0.0089753 | 0.0 | 1.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.04 Other | | 0.02787 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435629 -9.2362933 -9.2362933 2.3170969 -0.6693452 0.081234369 7.5394016 -9.2362933 0 1435700 -9.2363206 -9.2363206 -0.14109556 -0.089556102 -0.099162896 -0.23456768 -9.2363206 0 1435800 -9.2363208 -9.2363208 0.01941027 0.066053972 0.064192688 -0.072015852 -9.2363208 0 1435900 -9.2363208 -9.2363208 0.017880599 0.019299638 0.013153639 0.02118852 -9.2363208 0 1436000 -9.2363208 -9.2363208 0.0011177902 0.0010502723 0.0013897625 0.0009133357 -9.2363208 0 1436100 -9.2363208 -9.2363208 0.0091122886 0.013251292 0.013838458 0.00024711613 -9.2363208 0 1436200 -9.2363208 -9.2363208 0.00083966183 0.00082982148 0.00058493716 0.0011042269 -9.2363208 0 1436300 -9.2363208 -9.2363208 0.0045195759 0.0022551062 -0.00085782752 0.012161449 -9.2363208 0 1436400 -9.2363208 -9.2363208 8.2829948e-05 -0.0001818084 -4.0226425e-05 0.00047052467 -9.2363208 0 1436500 -9.2363208 -9.2363208 -0.00058288232 -0.0018535398 -0.00032610586 0.00043099869 -9.2363208 0 1436555 -9.2363208 -9.2363208 6.1292878e-06 -9.5446248e-06 -2.9581834e-05 5.7514322e-05 -9.2363208 0 Loop time of 2.08147 on 1 procs for 926 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23629327696 -9.23632081445 -9.23632081445 Force two-norm initial, final = 0.0205167 2.02788e-07 Force max component initial, final = 0.0200473 1.52931e-07 Final line search alpha, max atom move = 1 1.52931e-07 Iterations, force evaluations = 926 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9653 | 1.9653 | 1.9653 | 0.0 | 94.42 Neigh | 0.0030572 | 0.0030572 | 0.0030572 | 0.0 | 0.15 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 1.15 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.08821 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436555 -9.2359025 -9.2359025 0.90713001 -0.2505274 0.016553259 2.9553642 -9.2359025 0 1436600 -9.2359066 -9.2359066 0.037744518 0.082749898 0.027505664 0.0029779913 -9.2359066 0 1436700 -9.2359068 -9.2359068 0.003226392 0.078233944 -0.050223133 -0.018331635 -9.2359068 0 1436800 -9.2359068 -9.2359068 0.0026597369 0.010694975 -0.0017954466 -0.00092031782 -9.2359068 0 1436900 -9.2359068 -9.2359068 -0.00097252563 -0.00019096231 -0.0017929571 -0.00093365752 -9.2359068 0 1437000 -9.2359068 -9.2359068 -5.0208275e-06 -1.6072319e-06 -1.351718e-06 -1.2103533e-05 -9.2359068 0 1437019 -9.2359068 -9.2359068 3.0861165e-05 2.3452281e-05 2.9870489e-05 3.9260724e-05 -9.2359068 0 Loop time of 0.984236 on 1 procs for 464 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 = -9.23590253837 -9.23590684514 -9.23590684514 Force two-norm initial, final = 0.00803953 1.64523e-07 Force max component initial, final = 0.00785923 1.04407e-07 Final line search alpha, max atom move = 1 1.04407e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93231 | 0.93231 | 0.93231 | 0.0 | 94.72 Neigh | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.15 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 1.20 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.04 Other | | 0.03805 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437019 -9.2361176 -9.2361176 -0.45686435 0.16559075 -0.047140724 -1.4890431 -9.2361176 0 1437100 -9.2361187 -9.2361187 -0.0047673959 -0.0094743293 0.011548161 -0.016376019 -9.2361187 0 1437200 -9.2361187 -9.2361187 -0.0013283048 -0.00027889661 -0.0018275511 -0.0018784668 -9.2361187 0 1437300 -9.2361187 -9.2361187 -4.6175816e-05 -2.280591e-05 -9.4703308e-05 -2.101823e-05 -9.2361187 0 1437363 -9.2361187 -9.2361187 7.1565711e-06 9.3587848e-06 7.1954567e-06 4.9154717e-06 -9.2361187 0 Loop time of 0.723274 on 1 procs for 344 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 = -9.23611761829 -9.23611872999 -9.23611872999 Force two-norm initial, final = 0.00406237 3.83775e-08 Force max component initial, final = 0.00396001 2.48884e-08 Final line search alpha, max atom move = 1 2.48884e-08 Iterations, force evaluations = 344 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68503 | 0.68503 | 0.68503 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087392 | 0.0087392 | 0.0087392 | 0.0 | 1.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.05 Other | | 0.02911 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437363 -9.2369426 -9.2369426 -1.789471 0.56093557 -0.10908332 -5.8202651 -9.2369426 0 1437400 -9.236959 -9.236959 0.38660429 0.96259981 0.11365997 0.083553069 -9.236959 0 1437500 -9.2369597 -9.2369597 -0.046227767 -0.023542535 -0.093957468 -0.021183297 -9.2369597 0 1437600 -9.2369598 -9.2369598 0.0086809554 0.083709816 0.0047811476 -0.062448097 -9.2369598 0 1437700 -9.2369599 -9.2369599 -0.00087865345 -0.0050848927 0.0080638269 -0.0056148946 -9.2369599 0 1437800 -9.2369599 -9.2369599 0.00028190155 0.00079983798 0.00015119026 -0.00010532358 -9.2369599 0 1437900 -9.2369599 -9.2369599 -1.5641921e-05 3.5618972e-06 -1.1712878e-05 -3.8774784e-05 -9.2369599 0 1438000 -9.2369599 -9.2369599 8.9878454e-06 1.1855304e-05 1.9398728e-05 -4.2904961e-06 -9.2369599 0 1438069 -9.2369599 -9.2369599 2.8931637e-09 1.3830933e-08 9.9417101e-09 -1.5093152e-08 -9.2369599 0 Loop time of 1.4828 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 = -9.23694255506 -9.2369598747 -9.2369598747 Force two-norm initial, final = 0.015851 4.1231e-09 Force max component initial, final = 0.0154782 9.52484e-10 Final line search alpha, max atom move = 0.5 4.76242e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 94.68 Neigh | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.10 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 1.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.05856 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438069 -9.2383912 -9.2383912 -3.1040594 0.91846811 -0.16810381 -10.062543 -9.2383912 0 1438100 -9.2384397 -9.2384397 1.6759769 2.3651711 0.75662204 1.9061376 -9.2384397 0 1438200 -9.2384438 -9.2384438 -0.088095303 -0.057380723 -0.070270836 -0.13663435 -9.2384438 0 1438300 -9.238444 -9.238444 0.00040812171 0.0014365482 0.014876269 -0.015088452 -9.238444 0 1438400 -9.238444 -9.238444 -0.00087518334 0.015901302 -0.00176249 -0.016764362 -9.238444 0 1438500 -9.238444 -9.238444 -0.0011189007 -0.00088951799 -0.00087115828 -0.0015960258 -9.238444 0 1438600 -9.238444 -9.238444 3.762674e-05 0.00024072576 9.2273008e-05 -0.00022011855 -9.238444 0 1438700 -9.238444 -9.238444 1.0425485e-05 6.3601919e-06 1.9881041e-05 5.0352206e-06 -9.238444 0 1438775 -9.238444 -9.238444 6.3778897e-10 -2.8268426e-08 2.1546461e-08 8.6353315e-09 -9.238444 0 Loop time of 1.69277 on 1 procs for 706 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23839123201 -9.23844402949 -9.23844402949 Force two-norm initial, final = 0.0273909 2.17154e-09 Force max component initial, final = 0.0267575 4.05179e-10 Final line search alpha, max atom move = 0.5 2.02589e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 94.45 Neigh | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.13 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 1.06 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.04 Other | | 0.073 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1438775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438775 -9.2404867 -9.2404867 -4.4118989 1.2202623 -0.22233849 -14.23362 -9.2404867 0 1438800 -9.2405835 -9.2405835 0.40138148 0.54474879 0.31573493 0.3436607 -9.2405835 0 1438900 -9.2405901 -9.2405901 0.32597251 0.59338188 0.052576501 0.33195915 -9.2405901 0 1439000 -9.2405924 -9.2405924 -0.21598462 -0.044362627 -0.27509706 -0.32849416 -9.2405924 0 1439100 -9.2405939 -9.2405939 -0.10399741 -0.046824587 -0.40840655 0.14323892 -9.2405939 0 1439200 -9.2405945 -9.2405945 -0.009088324 -0.0040236235 -0.013733917 -0.0095074319 -9.2405945 0 1439300 -9.2405945 -9.2405945 0.00025282428 0.00077870888 -4.5898195e-05 2.5662166e-05 -9.2405945 0 1439391 -9.2405945 -9.2405945 3.3608488e-05 2.794782e-05 -4.6775869e-05 0.00011965351 -9.2405945 0 Loop time of 1.33273 on 1 procs for 616 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24048674087 -9.24059454999 -9.24059454999 Force two-norm initial, final = 0.0387256 3.55496e-07 Force max component initial, final = 0.0378428 3.1812e-07 Final line search alpha, max atom move = 1 3.1812e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 94.51 Neigh | 0.0044391 | 0.0044391 | 0.0044391 | 0.0 | 0.33 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 1.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.04 Other | | 0.05051 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1439391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439391 -9.2432599 -9.2432599 -5.7204797 1.4458061 -0.26833719 -18.338908 -9.2432599 0 1439400 -9.2434004 -9.2434004 -9.0650763 -13.937718 -9.7528906 -3.5046199 -9.2434004 0 1439500 -9.2434366 -9.2434366 -0.3349553 -0.72107917 -0.097350353 -0.18643638 -9.2434366 0 1439600 -9.2434395 -9.2434395 0.17148702 0.34250181 0.0081206142 0.16383864 -9.2434395 0 1439700 -9.2434414 -9.2434414 -0.019880966 -0.10856516 0.073261184 -0.02433892 -9.2434414 0 1439800 -9.2434426 -9.2434426 -0.067001692 0.09393134 -0.11068163 -0.18425479 -9.2434426 0 1439900 -9.2434427 -9.2434427 0.00057148996 0.00018662232 -0.00014092023 0.0016687678 -9.2434427 0 1440000 -9.2434427 -9.2434427 -0.0017705057 -0.0018368887 0.00067265792 -0.0041472864 -9.2434427 0 1440004 -9.2434427 -9.2434427 -0.00091945013 -0.0010235454 -0.00082536427 -0.00090944075 -9.2434427 0 Loop time of 1.28668 on 1 procs for 613 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24325989708 -9.24344267356 -9.24344267356 Force two-norm initial, final = 0.0498665 4.43135e-06 Force max component initial, final = 0.0487461 2.71976e-06 Final line search alpha, max atom move = 1 2.71976e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 94.66 Neigh | 0.003304 | 0.003304 | 0.003304 | 0.0 | 0.26 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 1.22 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.049 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1440004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440004 -9.2467645 -9.2467645 -6.4230336 2.3718426 -0.19364734 -21.447296 -9.2467645 0 1440100 -9.2470246 -9.2470246 0.18816603 0.079814349 -0.46394948 0.94863321 -9.2470246 0 1440200 -9.2470303 -9.2470303 -0.0050693038 -0.030371094 -0.020968169 0.036131351 -9.2470303 0 1440300 -9.2470305 -9.2470305 -0.005815853 -0.0095261842 0.001026596 -0.0089479709 -9.2470305 0 1440400 -9.2470305 -9.2470305 -0.0016703253 -0.0075104001 -0.0053542987 0.0078537227 -9.2470305 0 1440500 -9.2470305 -9.2470305 -0.00097096858 -0.0067555015 0.00068168706 0.0031609086 -9.2470305 0 1440600 -9.2470305 -9.2470305 -3.2744445e-05 -0.00019416083 -0.00054154203 0.00063746952 -9.2470305 0 1440700 -9.2470305 -9.2470305 0.00042703268 0.00083198208 -0.0019071722 0.0023562882 -9.2470305 0 1440800 -9.2470305 -9.2470305 -0.00057770684 -0.00029113031 -0.00074864517 -0.00069334505 -9.2470305 0 1440823 -9.2470305 -9.2470305 -0.00017527568 0.00016400765 -0.00036346181 -0.00032637287 -9.2470305 0 Loop time of 1.68468 on 1 procs for 819 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 = -9.24676452715 -9.24703050681 -9.24703050681 Force two-norm initial, final = 0.0585535 1.38481e-06 Force max component initial, final = 0.0569913 9.65524e-07 Final line search alpha, max atom move = 1 9.65524e-07 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5898 | 1.5898 | 1.5898 | 0.0 | 94.37 Neigh | 0.0055237 | 0.0055237 | 0.0055237 | 0.0 | 0.33 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 1.31 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.06644 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1440823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440823 -9.2510181 -9.2510181 -8.3433527 1.5288444 -0.31281134 -26.246091 -9.2510181 0 1440900 -9.2514051 -9.2514051 0.96114451 2.0143454 0.82559962 0.04348852 -9.2514051 0 1441000 -9.2514095 -9.2514095 0.0166246 0.010397576 0.034353119 0.0051231044 -9.2514095 0 1441100 -9.2514096 -9.2514096 0.0082144244 0.0078305396 0.0048577295 0.011955004 -9.2514096 0 1441200 -9.2514097 -9.2514097 0.0059955951 0.0069876114 0.0043922189 0.0066069549 -9.2514097 0 1441300 -9.2514097 -9.2514097 0.0054414242 0.02788874 0.0060846096 -0.017649077 -9.2514097 0 1441400 -9.2514097 -9.2514097 -0.00071624144 -0.0010319071 -0.00052165544 -0.00059516183 -9.2514097 0 1441500 -9.2514097 -9.2514097 -0.00021548712 -0.00063688263 -0.00040851801 0.00039893927 -9.2514097 0 1441600 -9.2514097 -9.2514097 7.6460234e-05 2.9822682e-05 0.00024124187 -4.1683848e-05 -9.2514097 0 1441609 -9.2514097 -9.2514097 0.00013574501 0.0004523129 -5.0332859e-05 5.2549837e-06 -9.2514097 0 Loop time of 1.72362 on 1 procs for 786 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25101814535 -9.25140966101 -9.25140966101 Force two-norm initial, final = 0.0712632 1.21895e-06 Force max component initial, final = 0.0697189 1.20092e-06 Final line search alpha, max atom move = 1 1.20092e-06 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6115 | 1.6115 | 1.6115 | 0.0 | 93.49 Neigh | 0.0094213 | 0.0094213 | 0.0094213 | 0.0 | 0.55 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 1.22 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.04 Other | | 0.08079 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1441609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441609 -9.2560556 -9.2560556 -8.9875498 2.239114 -0.22575512 -28.976008 -9.2560556 0 1441700 -9.2565675 -9.2565675 0.067509028 0.0023294625 0.1040829 0.09611472 -9.2565675 0 1441800 -9.2565686 -9.2565686 -0.0059203938 0.020095175 0.073654437 -0.11151079 -9.2565686 0 1441900 -9.2565689 -9.2565689 -0.017671579 -0.068415651 -0.026778667 0.042179579 -9.2565689 0 1442000 -9.256569 -9.256569 0.060215443 0.026849275 0.0032397314 0.15055732 -9.256569 0 1442100 -9.2565691 -9.2565691 0.013052934 0.01375521 -0.0061080866 0.031511677 -9.2565691 0 1442200 -9.2565691 -9.2565691 0.0065710186 0.01397899 0.0048888032 0.00084526233 -9.2565691 0 1442300 -9.2565691 -9.2565691 0.0095952358 0.0070010882 0.023847058 -0.0020624383 -9.2565691 0 1442400 -9.2565691 -9.2565691 -0.00048411792 -0.00046328563 -0.0004485415 -0.00054052662 -9.2565691 0 1442419 -9.2565691 -9.2565691 -0.00047491209 -0.00052046393 -0.00029783961 -0.00060643274 -9.2565691 0 Loop time of 1.73504 on 1 procs for 810 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25605555992 -9.25656912116 -9.25656912116 Force two-norm initial, final = 0.0788458 2.28574e-06 Force max component initial, final = 0.0769371 1.61022e-06 Final line search alpha, max atom move = 1 1.61022e-06 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 93.67 Neigh | 0.0085816 | 0.0085816 | 0.0085816 | 0.0 | 0.49 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 1.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.07907 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1442419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442419 -9.2619158 -9.2619158 -10.521987 1.500658 0.010272596 -33.076891 -9.2619158 0 1442500 -9.2625519 -9.2625519 0.86483258 1.9500524 1.9770089 -1.3325635 -9.2625519 0 1442600 -9.2625662 -9.2625662 -0.0036219938 0.014774669 0.018928236 -0.044568887 -9.2625662 0 1442700 -9.2625663 -9.2625663 -0.020606656 -0.009293818 -0.0024541579 -0.050071992 -9.2625663 0 1442800 -9.2625663 -9.2625663 0.0010090397 0.0018347453 0.00014495947 0.0010474142 -9.2625663 0 1442900 -9.2625663 -9.2625663 0.00079831527 1.0942868e-06 0.0015574961 0.0008363554 -9.2625663 0 1443000 -9.2625663 -9.2625663 0.00016574519 0.00036717046 -6.2053509e-06 0.00013627047 -9.2625663 0 1443100 -9.2625663 -9.2625663 0.00014494751 -7.3062341e-05 0.00033325467 0.00017465021 -9.2625663 0 1443123 -9.2625663 -9.2625663 2.6508257e-06 1.2196751e-05 -5.1921759e-06 9.4790165e-07 -9.2625663 0 Loop time of 1.51569 on 1 procs for 704 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 = -9.26191575344 -9.26256632001 -9.26256632001 Force two-norm initial, final = 0.0897447 6.87744e-08 Force max component initial, final = 0.0877824 3.23484e-08 Final line search alpha, max atom move = 0.5 1.61742e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 93.98 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 0.84 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 1.26 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.04 Other | | 0.05862 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1443123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443123 -9.268529 -9.268529 -12.778854 -1.5382171 -0.082820866 -36.715524 -9.268529 0 1443200 -9.2693114 -9.2693114 0.38118376 0.20969687 0.64795348 0.28590093 -9.2693114 0 1443300 -9.26932 -9.26932 0.38462257 0.25616314 0.55151209 0.34619249 -9.26932 0 1443400 -9.2693229 -9.2693229 0.33587977 0.63474445 0.26290171 0.10999314 -9.2693229 0 1443500 -9.2693271 -9.2693271 0.050272155 0.38932062 -0.12103873 -0.11746542 -9.2693271 0 1443600 -9.2693282 -9.2693282 0.23456379 0.17737004 0.20626905 0.32005227 -9.2693282 0 1443700 -9.2693285 -9.2693285 -0.022489237 -0.1236678 -0.0090017724 0.065201861 -9.2693285 0 1443800 -9.2693285 -9.2693285 -0.015514566 -0.016695048 0.0012601423 -0.031108793 -9.2693285 0 1443900 -9.2693285 -9.2693285 0.016599353 0.012972945 0.028509709 0.0083154063 -9.2693285 0 1444000 -9.2693285 -9.2693285 -0.00016391789 0.0013727519 -0.0019165004 5.1994842e-05 -9.2693285 0 1444100 -9.2693285 -9.2693285 -0.00020167372 -0.00036550792 -9.6227175e-05 -0.00014328607 -9.2693285 0 1444178 -9.2693285 -9.2693285 4.2456283e-06 2.0595236e-05 -1.1029101e-05 3.17075e-06 -9.2693285 0 Loop time of 2.34899 on 1 procs for 1055 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26852896514 -9.26932850081 -9.26932850081 Force two-norm initial, final = 0.0995309 8.19892e-08 Force max component initial, final = 0.097387 5.45909e-08 Final line search alpha, max atom move = 0.5 2.72955e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1996 | 2.1996 | 2.1996 | 0.0 | 93.64 Neigh | 0.015875 | 0.015875 | 0.015875 | 0.0 | 0.68 Comm | 0.028413 | 0.028413 | 0.028413 | 0.0 | 1.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.04 Other | | 0.1039 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1444178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444178 -9.2757386 -9.2757386 -12.808957 -1.739815 0.42373079 -37.110787 -9.2757386 0 1444200 -9.276484 -9.276484 -0.92865532 2.3620383 0.053338265 -5.2013425 -9.276484 0 1444300 -9.2765771 -9.2765771 -0.48243345 -0.29687156 -0.85696853 -0.29346026 -9.2765771 0 1444400 -9.2765834 -9.2765834 0.16223364 0.38930896 -0.29811762 0.39550956 -9.2765834 0 1444500 -9.2765866 -9.2765866 0.10281168 0.4033498 0.16775694 -0.26267172 -9.2765866 0 1444600 -9.2765889 -9.2765889 0.24769915 0.29926982 0.24922334 0.19460428 -9.2765889 0 1444700 -9.2765892 -9.2765892 -0.063713038 -0.056469919 -0.011642197 -0.123027 -9.2765892 0 1444800 -9.2765893 -9.2765893 0.00016125877 -0.0044377769 -0.010563885 0.015485439 -9.2765893 0 1444900 -9.2765893 -9.2765893 -0.0032894535 -0.007991408 -0.0033535547 0.0014766021 -9.2765893 0 1445000 -9.2765893 -9.2765893 -0.00062868943 -0.0038185578 -0.00028866035 0.0022211499 -9.2765893 0 1445100 -9.2765893 -9.2765893 0.0001313415 -9.1440213e-05 -0.00016216967 0.00064763438 -9.2765893 0 1445200 -9.2765893 -9.2765893 0.00021563179 0.00027440046 -2.8890733e-06 0.00037538399 -9.2765893 0 1445235 -9.2765893 -9.2765893 -7.0213349e-08 -2.4343557e-07 -3.6199026e-08 6.8994544e-08 -9.2765893 0 Loop time of 2.28048 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 = -9.27573863781 -9.27658926152 -9.27658926152 Force two-norm initial, final = 0.100711 4.45091e-08 Force max component initial, final = 0.0983752 9.68497e-09 Final line search alpha, max atom move = 0.5 4.84249e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1501 | 2.1501 | 2.1501 | 0.0 | 94.28 Neigh | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.59 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 1.24 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.05 Other | | 0.08739 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1445235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445235 -9.2830438 -9.2830438 -12.396743 -1.9587879 0.75989261 -35.991335 -9.2830438 0 1445300 -9.2838362 -9.2838362 1.2631176 1.4409211 0.96498754 1.3834443 -9.2838362 0 1445400 -9.2838537 -9.2838537 0.18634448 0.68149552 -0.30161824 0.17915615 -9.2838537 0 1445500 -9.2838552 -9.2838552 0.0066352894 0.26092116 -0.18366788 -0.05734741 -9.2838552 0 1445600 -9.2838562 -9.2838562 -0.0053691336 -0.0045765302 -0.0031953856 -0.008335485 -9.2838562 0 1445700 -9.2838564 -9.2838564 0.00056781455 0.025353871 0.0033777693 -0.027028197 -9.2838564 0 1445800 -9.2838564 -9.2838564 0.029887915 0.024539613 0.035369958 0.029754174 -9.2838564 0 1445900 -9.2838564 -9.2838564 0.0041039813 -0.0009210851 0.0052787103 0.0079543187 -9.2838564 0 1446000 -9.2838564 -9.2838564 -0.00034859673 -0.00020785149 -0.00048239487 -0.00035554382 -9.2838564 0 1446100 -9.2838564 -9.2838564 -5.9995478e-05 0.00023915775 -0.00014687715 -0.00027226704 -9.2838564 0 1446169 -9.2838564 -9.2838564 -3.8760171e-06 0.00026332243 -1.8679941e-05 -0.00025627054 -9.2838564 0 Loop time of 1.99427 on 1 procs for 934 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2830437536 -9.28385641634 -9.28385641634 Force two-norm initial, final = 0.097739 9.82097e-07 Force max component initial, final = 0.0953508 6.97143e-07 Final line search alpha, max atom move = 1 6.97143e-07 Iterations, force evaluations = 934 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 94.21 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 0.73 Comm | 0.024686 | 0.024686 | 0.024686 | 0.0 | 1.24 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.07517 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 34 Dangerous builds = 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 : 1446169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446169 -9.2897568 -9.2897568 -11.19023 -4.0470433 2.2957256 -31.819372 -9.2897568 0 1446200 -9.2903281 -9.2903281 -1.8421129 -0.72137943 -0.72332382 -4.0816353 -9.2903281 0 1446300 -9.2903939 -9.2903939 -0.21201278 -0.070692309 -0.17945059 -0.38589544 -9.2903939 0 1446400 -9.2903951 -9.2903951 -0.024368872 -0.019164496 -0.022287747 -0.031654373 -9.2903951 0 1446500 -9.2903952 -9.2903952 -0.014974712 -0.02088307 -0.035733456 0.011692389 -9.2903952 0 1446600 -9.2903952 -9.2903952 -0.0013516484 -0.0098433203 0.0011553255 0.0046330497 -9.2903952 0 1446677 -9.2903952 -9.2903952 8.9030106e-05 5.2216964e-05 0.00041637399 -0.00020150064 -9.2903952 0 Loop time of 1.19231 on 1 procs for 508 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2897568206 -9.29039523595 -9.29039523595 Force two-norm initial, final = 0.0871628 1.77851e-06 Force max component initial, final = 0.0842514 1.10192e-06 Final line search alpha, max atom move = 1 1.10192e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 93.18 Neigh | 0.024692 | 0.024692 | 0.024692 | 0.0 | 2.07 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 1.18 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.04208 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 30 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 : 1446677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446677 -9.2949294 -9.2949294 -8.5439787 -5.7115479 3.8481285 -23.768517 -9.2949294 0 1446700 -9.2952543 -9.2952543 0.45117356 0.6614943 0.22543795 0.46658843 -9.2952543 0 1446800 -9.2952997 -9.2952997 -0.14758803 -0.24757117 -0.25335486 0.058161949 -9.2952997 0 1446900 -9.2953 -9.2953 -0.024651169 -0.02630354 -0.0086049127 -0.039045055 -9.2953 0 1447000 -9.2953 -9.2953 -0.017049087 0.014198371 -0.027589129 -0.037756502 -9.2953 0 1447100 -9.2953001 -9.2953001 -0.00037143871 -0.004809125 -0.0048720337 0.0085668426 -9.2953001 0 1447200 -9.2953001 -9.2953001 0.0071244081 0.0088074029 0.010278603 0.0022872183 -9.2953001 0 1447300 -9.2953001 -9.2953001 -0.0012631673 -0.00061608772 -0.00047578269 -0.0026976314 -9.2953001 0 1447312 -9.2953001 -9.2953001 0.00055229048 0.0012310253 0.00086854696 -0.00044270085 -9.2953001 0 Loop time of 1.40709 on 1 procs for 635 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29492936464 -9.29530005599 -9.29530005599 Force two-norm initial, final = 0.0669974 4.29208e-06 Force max component initial, final = 0.0629047 3.25679e-06 Final line search alpha, max atom move = 1 3.25679e-06 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 94.45 Neigh | 0.0065634 | 0.0065634 | 0.0065634 | 0.0 | 0.47 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 1.20 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.04 Other | | 0.05388 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1447312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447312 -9.2977263 -9.2977263 -4.5795542 -7.0774414 5.6722379 -12.333459 -9.2977263 0 1447400 -9.2978197 -9.2978197 0.0099407706 0.016880184 0.024632709 -0.011690581 -9.2978197 0 1447500 -9.2978202 -9.2978202 -0.00036919041 0.0048830474 -0.0024186703 -0.0035719483 -9.2978202 0 1447600 -9.2978202 -9.2978202 -2.3788037e-06 -0.022625816 0.012393321 0.010225358 -9.2978202 0 1447700 -9.2978202 -9.2978202 0.0010996034 0.001762528 0.0010448893 0.00049139276 -9.2978202 0 1447769 -9.2978202 -9.2978202 -0.00029093153 -0.0007915261 -0.0002158191 0.00013455061 -9.2978202 0 Loop time of 1.02242 on 1 procs for 457 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29772631051 -9.29782018196 -9.29782018196 Force two-norm initial, final = 0.0411732 2.27794e-06 Force max component initial, final = 0.0326291 2.09394e-06 Final line search alpha, max atom move = 1 2.09394e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97051 | 0.97051 | 0.97051 | 0.0 | 94.92 Neigh | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.29 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 1.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.04 Other | | 0.03599 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1447769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447769 -9.2977707 -9.2977707 0.013597491 -7.7357586 7.2691548 0.50739623 -9.2977707 0 1447800 -9.2977748 -9.2977748 -0.079108019 -0.061171574 -0.098006107 -0.078146375 -9.2977748 0 1447900 -9.2977748 -9.2977748 -0.00016254684 -0.00023276694 -0.00013213227 -0.00012274132 -9.2977748 0 1448000 -9.2977748 -9.2977748 -1.3351318e-06 -1.5059748e-06 -1.1464203e-06 -1.3530002e-06 -9.2977748 0 1448003 -9.2977748 -9.2977748 -8.080142e-07 -1.8004573e-07 -4.3425688e-06 2.0985719e-06 -9.2977748 0 Loop time of 0.612752 on 1 procs for 234 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29777071644 -9.29777483816 -9.29777483816 Force two-norm initial, final = 0.0281123 1.30345e-08 Force max component initial, final = 0.020462 1.14844e-08 Final line search alpha, max atom move = 1 1.14844e-08 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Other | | 0.01886 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448003 -9.2955802 -9.2955802 4.0021148 -7.6405036 8.1888194 11.458029 -9.2955802 0 1448100 -9.2956564 -9.2956564 -0.05766777 -0.11043714 -0.010182138 -0.052384038 -9.2956564 0 1448200 -9.2956573 -9.2956573 0.092503494 0.053670879 0.12334146 0.10049814 -9.2956573 0 1448300 -9.2956573 -9.2956573 -0.0033740608 -0.0068034967 9.7874995e-05 -0.0034165608 -9.2956573 0 1448358 -9.2956573 -9.2956573 2.0230597e-08 1.5791998e-05 1.4437901e-05 -3.0169207e-05 -9.2956573 0 Loop time of 0.849803 on 1 procs for 355 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29558023467 -9.29565730098 -9.29565730098 Force two-norm initial, final = 0.0429437 2.68622e-07 Force max component initial, final = 0.0303079 7.97975e-08 Final line search alpha, max atom move = 0.5 3.98987e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80424 | 0.80424 | 0.80424 | 0.0 | 94.64 Neigh | 0.0024815 | 0.0024815 | 0.0024815 | 0.0 | 0.29 Comm | 0.0093224 | 0.0093224 | 0.0093224 | 0.0 | 1.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.04 Other | | 0.03339 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1448358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448358 -9.2986381 -9.2986381 -5.5966205 -1.0343989 -0.4054303 -15.350032 -9.2986381 0 1448400 -9.2987769 -9.2987769 -0.15307503 -0.20499395 0.12454291 -0.37877405 -9.2987769 0 1448500 -9.2987813 -9.2987813 0.088909348 -0.060258515 0.16966571 0.15732085 -9.2987813 0 1448600 -9.2987816 -9.2987816 0.026972225 -0.035597946 0.047147347 0.069367274 -9.2987816 0 1448700 -9.2987817 -9.2987817 0.03458434 0.072144385 0.048385011 -0.016776376 -9.2987817 0 1448800 -9.2987818 -9.2987818 -0.02251977 -0.032955485 -0.027874917 -0.00672891 -9.2987818 0 1448900 -9.2987818 -9.2987818 -0.0024006093 -0.0013077689 -0.00087037972 -0.0050236794 -9.2987818 0 1449000 -9.2987818 -9.2987818 0.0006564982 0.0009919773 0.00087440801 0.00010310928 -9.2987818 0 1449100 -9.2987818 -9.2987818 -0.00012649708 -0.00032393917 -0.0002777757 0.00022222363 -9.2987818 0 1449196 -9.2987818 -9.2987818 3.7089311e-05 -0.00018419616 -6.0751768e-05 0.00035621587 -9.2987818 0 Loop time of 1.77613 on 1 procs for 838 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 = -9.29863809704 -9.29878178936 -9.29878178936 Force two-norm initial, final = 0.0417465 1.10073e-06 Force max component initial, final = 0.0406084 9.42423e-07 Final line search alpha, max atom move = 1 9.42423e-07 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6796 | 1.6796 | 1.6796 | 0.0 | 94.56 Neigh | 0.0053563 | 0.0053563 | 0.0053563 | 0.0 | 0.30 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 1.23 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.0685 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1449196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449196 -9.2957086 -9.2957086 6.0112968 -6.9502543 9.0785795 15.905565 -9.2957086 0 1449200 -9.2957269 -9.2957269 -6.8533772 -13.005535 -9.0593189 1.5047223 -9.2957269 0 1449300 -9.2958504 -9.2958504 0.12509057 0.081389804 0.063123471 0.23075844 -9.2958504 0 1449400 -9.2958505 -9.2958505 -0.030545688 -0.054956454 -0.063738292 0.027057681 -9.2958505 0 1449500 -9.2958506 -9.2958506 -0.016751017 -0.0058477165 -0.0053902531 -0.039015081 -9.2958506 0 1449600 -9.2958506 -9.2958506 -0.010311796 -0.016582132 -0.010455412 -0.0038978432 -9.2958506 0 1449700 -9.2958506 -9.2958506 -0.0080339446 -0.0072173702 -0.0021380147 -0.014746449 -9.2958506 0 1449800 -9.2958506 -9.2958506 -0.00044629764 6.9971491e-06 0.0020143195 -0.0033602096 -9.2958506 0 1449900 -9.2958506 -9.2958506 0.0001057482 -0.00018565968 0.00064049251 -0.00013758824 -9.2958506 0 1449907 -9.2958506 -9.2958506 -7.6226252e-08 -1.7063958e-05 6.0441237e-06 1.0791155e-05 -9.2958506 0 Loop time of 1.51299 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 = -9.29570863244 -9.29585058998 -9.29585058998 Force two-norm initial, final = 0.0526976 1.59767e-07 Force max component initial, final = 0.0420693 4.51518e-08 Final line search alpha, max atom move = 0.5 2.25759e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 94.18 Neigh | 0.0040128 | 0.0040128 | 0.0040128 | 0.0 | 0.27 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 1.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.06547 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1449907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449907 -9.2920676 -9.2920676 7.0792392 -6.7201627 8.4684554 19.489425 -9.2920676 0 1450000 -9.2922719 -9.2922719 -0.013101006 -0.029041898 -0.025716267 0.015455148 -9.2922719 0 1450100 -9.2922726 -9.2922726 -0.012477795 -0.0032806011 -0.024554029 -0.0095987553 -9.2922726 0 1450200 -9.2922726 -9.2922726 -0.0083168715 -0.025110597 -0.013093039 0.013253021 -9.2922726 0 1450300 -9.2922726 -9.2922726 -0.0033929406 -0.0053358826 -0.001421543 -0.0034213964 -9.2922726 0 1450400 -9.2922726 -9.2922726 -0.0029521075 -0.0092204688 0.0028241294 -0.0024599832 -9.2922726 0 1450500 -9.2922726 -9.2922726 0.00015278958 0.00027588759 -0.00044289356 0.00062537472 -9.2922726 0 1450600 -9.2922726 -9.2922726 0.00015887146 0.00029590697 1.6746307e-05 0.00016396111 -9.2922726 0 1450616 -9.2922726 -9.2922726 5.3639642e-08 2.2074388e-06 1.6341887e-06 -3.6807086e-06 -9.2922726 0 Loop time of 2.11986 on 1 procs for 709 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29206759757 -9.29227261495 -9.29227261495 Force two-norm initial, final = 0.0601128 3.14633e-08 Force max component initial, final = 0.051559 9.73667e-09 Final line search alpha, max atom move = 0.5 4.86833e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.007 | 2.007 | 2.007 | 0.0 | 94.68 Neigh | 0.004003 | 0.004003 | 0.004003 | 0.0 | 0.19 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 1.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.04 Other | | 0.08663 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450616 -9.2884739 -9.2884739 7.7956004 -5.6837215 6.6704474 22.400075 -9.2884739 0 1450700 -9.2886969 -9.2886969 0.80546862 1.4800182 0.51135097 0.42503672 -9.2886969 0 1450800 -9.2886981 -9.2886981 -0.0040465118 0.041920513 -0.041173949 -0.012886099 -9.2886981 0 1450900 -9.2886983 -9.2886983 -0.031558051 -0.09004059 -0.024814641 0.020181079 -9.2886983 0 1451000 -9.2886984 -9.2886984 -0.0004663837 -0.0023119398 -0.0041693491 0.0050821377 -9.2886984 0 1451100 -9.2886984 -9.2886984 0.0021756676 0.0014750701 0.0017987951 0.0032531376 -9.2886984 0 1451200 -9.2886984 -9.2886984 -0.0028188308 -0.003642849 -0.0019610417 -0.0028526016 -9.2886984 0 1451300 -9.2886984 -9.2886984 0.0004308733 0.00073115965 0.00041677683 0.00014468342 -9.2886984 0 1451306 -9.2886984 -9.2886984 -0.00031890144 -0.00061401654 -0.00042889127 8.6203492e-05 -9.2886984 0 Loop time of 1.81234 on 1 procs for 690 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2884739036 -9.28869839813 -9.28869839813 Force two-norm initial, final = 0.0647471 2.05995e-06 Force max component initial, final = 0.0592736 1.62544e-06 Final line search alpha, max atom move = 1 1.62544e-06 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7181 | 1.7181 | 1.7181 | 0.0 | 94.80 Neigh | 0.0048316 | 0.0048316 | 0.0048316 | 0.0 | 0.27 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 1.15 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.06766 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451306 -9.2853471 -9.2853471 6.3724017 -4.2987356 5.912833 17.503108 -9.2853471 0 1451400 -9.2855084 -9.2855084 0.041916189 -0.14197792 0.19174477 0.075981714 -9.2855084 0 1451500 -9.2855086 -9.2855086 -0.02890647 -0.04101109 -0.027760297 -0.017948023 -9.2855086 0 1451600 -9.2855086 -9.2855086 -0.00086773337 -0.00082396843 0.0061781459 -0.0079573776 -9.2855086 0 1451700 -9.2855086 -9.2855086 0.0047481939 0.0069833144 0.0046257069 0.0026355605 -9.2855086 0 1451800 -9.2855086 -9.2855086 0.00020879403 -0.0010632623 -6.6384026e-05 0.0017560284 -9.2855086 0 1451900 -9.2855086 -9.2855086 -0.00030177927 -0.00019670462 -0.00031790991 -0.00039072327 -9.2855086 0 1452000 -9.2855086 -9.2855086 0.00014090436 0.00020886399 0.00025850591 -4.4656832e-05 -9.2855086 0 1452012 -9.2855086 -9.2855086 -6.9699067e-08 3.0308165e-06 2.3102414e-06 -5.5501551e-06 -9.2855086 0 Loop time of 1.86325 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28534710834 -9.28550856731 -9.28550856731 Force two-norm initial, final = 0.0512625 3.59223e-08 Force max component initial, final = 0.0463283 1.469e-08 Final line search alpha, max atom move = 0.5 7.34498e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7478 | 1.7478 | 1.7478 | 0.0 | 93.81 Neigh | 0.004405 | 0.004405 | 0.004405 | 0.0 | 0.24 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 1.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.04 Other | | 0.08923 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1452012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452012 -9.2828346 -9.2828346 4.7970779 -3.6891631 4.1540076 13.926389 -9.2828346 0 1452100 -9.2829322 -9.2829322 -0.39673746 -0.49069292 -0.30458345 -0.39493603 -9.2829322 0 1452200 -9.2829353 -9.2829353 -0.35590454 -0.28530934 -0.50377532 -0.27862897 -9.2829353 0 1452300 -9.2829361 -9.2829361 0.29254866 0.26204848 0.24060347 0.37499402 -9.2829361 0 1452400 -9.2829368 -9.2829368 0.0024200554 0.004501993 -0.0038742625 0.0066324356 -9.2829368 0 1452500 -9.2829368 -9.2829368 0.011323339 -0.00058197208 0.014715078 0.019836913 -9.2829368 0 1452600 -9.2829368 -9.2829368 -0.0003996127 -0.00025343167 -0.00079495124 -0.0001504552 -9.2829368 0 1452639 -9.2829368 -9.2829368 -3.4447463e-06 5.7408854e-05 -2.9741502e-06 -6.4768943e-05 -9.2829368 0 Loop time of 1.66574 on 1 procs for 627 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 = -9.2828345639 -9.2829368305 -9.2829368305 Force two-norm initial, final = 0.0405275 3.06327e-07 Force max component initial, final = 0.0368698 1.71468e-07 Final line search alpha, max atom move = 1 1.71468e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 94.48 Neigh | 0.0072763 | 0.0072763 | 0.0072763 | 0.0 | 0.44 Comm | 0.017201 | 0.017201 | 0.017201 | 0.0 | 1.03 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.06677 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452639 -9.2810527 -9.2810527 3.5952502 -2.1042414 3.0241455 9.8658465 -9.2810527 0 1452700 -9.2811026 -9.2811026 -0.063771185 0.29593064 -0.16600747 -0.32123673 -9.2811026 0 1452800 -9.2811042 -9.2811042 0.047034916 -0.09844179 0.075105022 0.16444152 -9.2811042 0 1452900 -9.2811042 -9.2811042 -0.018357356 0.0067400158 -0.02786655 -0.033945534 -9.2811042 0 1453000 -9.2811042 -9.2811042 -0.0014399764 -0.00099034728 0.00076204465 -0.0040916266 -9.2811042 0 1453100 -9.2811042 -9.2811042 -0.000690162 -0.00099222877 -0.00080834351 -0.00026991371 -9.2811042 0 1453141 -9.2811042 -9.2811042 -0.00026843442 -0.00034790546 -0.00041710951 -4.0288281e-05 -9.2811042 0 Loop time of 1.05055 on 1 procs for 502 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 = -9.28105273287 -9.28110423648 -9.28110423648 Force two-norm initial, final = 0.0284718 1.71624e-06 Force max component initial, final = 0.0261243 1.10462e-06 Final line search alpha, max atom move = 1 1.10462e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99437 | 0.99437 | 0.99437 | 0.0 | 94.65 Neigh | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 0.28 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 1.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.03985 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453141 -9.280045 -9.280045 2.2880412 -0.6428424 2.017261 5.4897049 -9.280045 0 1453200 -9.2800606 -9.2800606 -0.2019304 -0.087596218 -0.19859512 -0.31959987 -9.2800606 0 1453300 -9.2800609 -9.2800609 -0.0048841274 -0.021721192 -0.01414896 0.02121777 -9.2800609 0 1453400 -9.280061 -9.280061 0.026137396 0.026018922 0.022790863 0.029602404 -9.280061 0 1453500 -9.280061 -9.280061 -0.0041433228 -0.0068282159 -0.003881449 -0.0017203034 -9.280061 0 1453600 -9.280061 -9.280061 -0.00019351221 -9.6080726e-05 -0.00014926432 -0.00033519158 -9.280061 0 1453668 -9.280061 -9.280061 -1.0300215e-06 4.2993755e-06 -5.2386221e-06 -2.1508178e-06 -9.280061 0 Loop time of 1.28045 on 1 procs for 527 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28004496433 -9.28006096905 -9.28006096905 Force two-norm initial, final = 0.0159003 1.88669e-08 Force max component initial, final = 0.0145385 1.38746e-08 Final line search alpha, max atom move = 1 1.38746e-08 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 95.39 Neigh | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.17 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 1.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Other | | 0.04268 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453668 -9.2798447 -9.2798447 0.32233842 -0.12096415 0.27713302 0.81084638 -9.2798447 0 1453700 -9.279845 -9.279845 -0.0015512 0.0010437439 -0.0013813734 -0.0043159704 -9.279845 0 1453800 -9.279845 -9.279845 0.0030334452 0.0026201591 0.0039565365 0.0025236398 -9.279845 0 1453900 -9.279845 -9.279845 0.00015961489 -0.0011147251 0.00023475933 0.0013588104 -9.279845 0 1454000 -9.279845 -9.279845 -2.1924172e-06 -2.9225318e-06 -2.032939e-06 -1.6217809e-06 -9.279845 0 1454023 -9.279845 -9.279845 3.7572172e-09 -2.1689866e-09 1.8189701e-08 -4.7490629e-09 -9.279845 0 Loop time of 0.774999 on 1 procs for 355 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 = -9.27984469739 -9.27984501683 -9.27984501683 Force two-norm initial, final = 0.00233182 1.27495e-08 Force max component initial, final = 0.00214757 3.11721e-09 Final line search alpha, max atom move = 0.5 1.55861e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73882 | 0.73882 | 0.73882 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085721 | 0.0085721 | 0.0085721 | 0.0 | 1.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.04 Other | | 0.02719 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454023 -9.280503 -9.280503 -1.6480378 0.62783331 -1.7165713 -3.8553752 -9.280503 0 1454100 -9.2805112 -9.2805112 0.071434826 0.047213185 0.0779594 0.089131892 -9.2805112 0 1454200 -9.2805113 -9.2805113 -0.00018723234 0.0034672649 -0.0013496263 -0.0026793356 -9.2805113 0 1454300 -9.2805113 -9.2805113 4.1763053e-05 0.00038222608 -6.0829797e-05 -0.00019610713 -9.2805113 0 1454400 -9.2805113 -9.2805113 -6.5165074e-05 -0.00010151521 -2.3777351e-05 -7.0202661e-05 -9.2805113 0 1454401 -9.2805113 -9.2805113 0.00014584135 -0.00018037239 0.00048407889 0.00013381756 -9.2805113 0 Loop time of 0.803915 on 1 procs for 378 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 = -9.28050296074 -9.28051130699 -9.28051130699 Force two-norm initial, final = 0.0115237 1.41901e-06 Force max component initial, final = 0.0102113 1.28206e-06 Final line search alpha, max atom move = 1 1.28206e-06 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76174 | 0.76174 | 0.76174 | 0.0 | 94.75 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Comm | 0.0097413 | 0.0097413 | 0.0097413 | 0.0 | 1.21 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.05 Other | | 0.03125 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454401 -9.2819585 -9.2819585 -2.8789838 1.7336889 -2.3668487 -8.0037915 -9.2819585 0 1454500 -9.2819948 -9.2819948 -0.033011236 -0.0080279167 -0.034290186 -0.056715605 -9.2819948 0 1454600 -9.2819949 -9.2819949 -0.07168009 0.041820316 -0.13546627 -0.12139432 -9.2819949 0 1454700 -9.2819949 -9.2819949 -0.0048732976 -0.0089090404 -0.0060604658 0.00034961347 -9.2819949 0 1454800 -9.281995 -9.281995 0.005449442 0.0083883853 0.0058920952 0.0020678455 -9.281995 0 1454900 -9.281995 -9.281995 0.00040729356 0.00068315572 0.00045510377 8.3621191e-05 -9.281995 0 1454945 -9.281995 -9.281995 -0.00061315214 -0.00022932067 -0.00029219805 -0.0013179377 -9.281995 0 Loop time of 1.12377 on 1 procs for 544 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 = -9.28195852066 -9.28199495328 -9.28199495328 Force two-norm initial, final = 0.0230558 3.65188e-06 Force max component initial, final = 0.0211974 3.4905e-06 Final line search alpha, max atom move = 1 3.4905e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 94.60 Neigh | 0.0037582 | 0.0037582 | 0.0037582 | 0.0 | 0.33 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 1.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.04262 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1454945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454945 -9.2841494 -9.2841494 -3.9564962 3.1830923 -3.3139517 -11.738629 -9.2841494 0 1455000 -9.2842261 -9.2842261 -0.069755973 0.41564433 -0.33755189 -0.28736035 -9.2842261 0 1455100 -9.2842288 -9.2842288 0.054988991 0.13524065 -0.10956528 0.1392916 -9.2842288 0 1455200 -9.2842292 -9.2842292 0.1204881 -0.10190244 0.22788074 0.235486 -9.2842292 0 1455300 -9.2842294 -9.2842294 -0.001568373 -0.0033644387 -0.0085585658 0.0072178856 -9.2842294 0 1455400 -9.2842294 -9.2842294 0.0021271858 -0.011141988 0.002782747 0.014740798 -9.2842294 0 1455500 -9.2842294 -9.2842294 7.708823e-05 9.2100971e-05 -0.00016549601 0.00030465973 -9.2842294 0 1455600 -9.2842294 -9.2842294 2.189121e-06 1.4319808e-07 2.3139597e-06 4.1102053e-06 -9.2842294 0 1455700 -9.2842294 -9.2842294 2.601662e-07 3.1542265e-07 4.5885824e-08 4.1919012e-07 -9.2842294 0 1455759 -9.2842294 -9.2842294 -8.988653e-08 -1.0167424e-07 -1.207636e-07 -4.7221746e-08 -9.2842294 0 Loop time of 1.84695 on 1 procs for 814 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28414940336 -9.28422943763 -9.28422943763 Force two-norm initial, final = 0.034084 4.37654e-10 Force max component initial, final = 0.0310852 3.19751e-10 Final line search alpha, max atom move = 1 3.19751e-10 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 94.01 Neigh | 0.0049341 | 0.0049341 | 0.0049341 | 0.0 | 0.27 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 1.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.04 Other | | 0.08335 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1455759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455759 -9.2870166 -9.2870166 -4.8235232 4.3608714 -4.6123486 -14.219093 -9.2870166 0 1455800 -9.2871387 -9.2871387 -0.11968005 -0.37984289 -0.11023992 0.13104267 -9.2871387 0 1455900 -9.2871422 -9.2871422 0.087835499 0.17125805 0.19534475 -0.1030963 -9.2871422 0 1456000 -9.2871426 -9.2871426 -0.050919396 0.020889038 0.0050597796 -0.17870701 -9.2871426 0 1456100 -9.2871431 -9.2871431 -0.13595782 -0.054102925 -0.097370292 -0.25640024 -9.2871431 0 1456200 -9.2871436 -9.2871436 0.0082048398 0.0093016121 0.0090827277 0.0062301797 -9.2871436 0 1456300 -9.2871436 -9.2871436 -1.5552014e-05 0.0010651319 -0.0022432301 0.0011314421 -9.2871436 0 1456400 -9.2871436 -9.2871436 -0.00097017159 -0.0011602051 -0.00032460381 -0.0014257059 -9.2871436 0 1456479 -9.2871436 -9.2871436 8.3088485e-07 4.3459286e-07 1.9434186e-06 1.1464305e-07 -9.2871436 0 Loop time of 1.88846 on 1 procs for 720 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 = -9.28701655261 -9.28714359943 -9.28714359943 Force two-norm initial, final = 0.0421461 6.86113e-08 Force max component initial, final = 0.0376476 1.54226e-08 Final line search alpha, max atom move = 0.5 7.71129e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 93.86 Neigh | 0.0057921 | 0.0057921 | 0.0057921 | 0.0 | 0.31 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 1.00 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.04 Other | | 0.09042 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456479 -9.2903665 -9.2903665 -6.5438654 3.7194697 -5.3898833 -17.961183 -9.2903665 0 1456500 -9.2905287 -9.2905287 1.9771414 1.6449239 2.4314066 1.8550937 -9.2905287 0 1456600 -9.2905524 -9.2905524 -0.11168656 -0.087083262 0.049366063 -0.29734248 -9.2905524 0 1456700 -9.2905525 -9.2905525 -0.01037918 -0.011061367 0.0040854926 -0.024161666 -9.2905525 0 1456800 -9.2905525 -9.2905525 -0.003342785 -0.003740029 -0.0049846433 -0.0013036826 -9.2905525 0 1456873 -9.2905525 -9.2905525 -6.3683464e-05 -7.9264437e-06 2.4008117e-05 -0.00020713207 -9.2905525 0 Loop time of 0.968173 on 1 procs for 394 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29036646817 -9.29055246343 -9.29055246343 Force two-norm initial, final = 0.0516368 7.08312e-07 Force max component initial, final = 0.0475461 5.48338e-07 Final line search alpha, max atom move = 1 5.48338e-07 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91725 | 0.91725 | 0.91725 | 0.0 | 94.74 Neigh | 0.0070634 | 0.0070634 | 0.0070634 | 0.0 | 0.73 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 1.10 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.04 Other | | 0.03277 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1456873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456873 -9.2939531 -9.2939531 -7.0782412 5.3346947 -7.9134608 -18.655957 -9.2939531 0 1456900 -9.2941421 -9.2941421 -0.2124887 -0.35161707 0.094080165 -0.37992919 -9.2941421 0 1457000 -9.2941569 -9.2941569 0.040738136 -0.1072047 0.14728404 0.082135068 -9.2941569 0 1457100 -9.2941572 -9.2941572 -0.081809976 -0.11162693 -0.060754295 -0.073048705 -9.2941572 0 1457200 -9.2941574 -9.2941574 -0.029989478 -0.037221063 -0.050844641 -0.0019027299 -9.2941574 0 1457300 -9.2941575 -9.2941575 -0.0093984081 -0.011152351 0.00011045681 -0.01715333 -9.2941575 0 1457400 -9.2941575 -9.2941575 0.00031117969 0.00029328668 0.00094663542 -0.00030638304 -9.2941575 0 1457497 -9.2941575 -9.2941575 6.4815074e-05 -0.00087970326 0.00030715455 0.00076699394 -9.2941575 0 Loop time of 1.3265 on 1 procs for 624 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29395308685 -9.29415749662 -9.29415749662 Force two-norm initial, final = 0.0564857 3.27146e-06 Force max component initial, final = 0.0493725 2.3271e-06 Final line search alpha, max atom move = 1 2.3271e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 94.31 Neigh | 0.0091009 | 0.0091009 | 0.0091009 | 0.0 | 0.69 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 1.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.04 Other | | 0.04942 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1457497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457497 -9.2971958 -9.2971958 -5.6952999 6.7201779 -8.0107492 -15.795328 -9.2971958 0 1457500 -9.2972088 -9.2972088 1.3750108 -4.7589049 5.1507054 3.7332318 -9.2972088 0 1457600 -9.2973462 -9.2973462 0.20138475 -0.35100536 -0.0014668509 0.95662647 -9.2973462 0 1457700 -9.2973514 -9.2973514 0.0086326758 0.012582932 0.013442685 -0.00012759003 -9.2973514 0 1457800 -9.2973514 -9.2973514 -0.00074956594 -0.0010741594 -0.0028394918 0.0016649534 -9.2973514 0 1457900 -9.2973514 -9.2973514 0.00031668266 0.00029443469 -0.00084873194 0.0015043452 -9.2973514 0 1457964 -9.2973514 -9.2973514 0.00017534764 0.00018582395 4.6553922e-05 0.00029366504 -9.2973514 0 Loop time of 1.07429 on 1 procs for 467 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29719575545 -9.29735143777 -9.29735143777 Force two-norm initial, final = 0.0510046 9.8476e-07 Force max component initial, final = 0.0417905 7.77012e-07 Final line search alpha, max atom move = 1 7.77012e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 94.88 Neigh | 0.0044394 | 0.0044394 | 0.0044394 | 0.0 | 0.41 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 1.13 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.04 Other | | 0.03795 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1457964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457964 -9.2993073 -9.2993073 -3.9054095 6.8719489 -8.3832918 -10.204886 -9.2993073 0 1458000 -9.299368 -9.299368 0.083783649 -0.20154511 0.43186016 0.021035898 -9.299368 0 1458100 -9.2993731 -9.2993731 -0.41609217 -0.43069745 -0.26106732 -0.55651174 -9.2993731 0 1458200 -9.2993746 -9.2993746 -0.016905175 0.1909635 -0.055470767 -0.18620826 -9.2993746 0 1458300 -9.2993746 -9.2993746 -0.0018404834 -0.0017070102 -0.0060049946 0.0021905546 -9.2993746 0 1458400 -9.2993747 -9.2993747 0.0022861028 4.0134524e-05 0.0006675805 0.0061505935 -9.2993747 0 1458500 -9.2993747 -9.2993747 4.0416473e-05 -6.2898569e-05 2.851365e-05 0.00015563434 -9.2993747 0 1458600 -9.2993747 -9.2993747 2.6435054e-06 4.0722431e-06 -1.2485795e-05 1.6344068e-05 -9.2993747 0 1458689 -9.2993747 -9.2993747 1.3670174e-06 -1.4427578e-06 -1.3423715e-06 6.8861814e-06 -9.2993747 0 Loop time of 1.6603 on 1 procs for 725 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29930728546 -9.29937465116 -9.29937465116 Force two-norm initial, final = 0.0398605 1.9e-08 Force max component initial, final = 0.0269938 1.82158e-08 Final line search alpha, max atom move = 1 1.82158e-08 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 93.32 Neigh | 0.003438 | 0.003438 | 0.003438 | 0.0 | 0.21 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 1.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.08847 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458689 -9.2993635 -9.2993635 0.087335868 8.4593295 -8.0834148 -0.11390711 -9.2993635 0 1458700 -9.2993684 -9.2993684 -0.0040079402 -0.0034988318 -0.0046910652 -0.0038339234 -9.2993684 0 1458800 -9.2993684 -9.2993684 -0.0087963801 -0.0034067712 -0.014302645 -0.0086797236 -9.2993684 0 1458836 -9.2993684 -9.2993684 -0.00084975507 -0.0012860091 -0.00051741321 -0.00074584289 -9.2993684 0 Loop time of 0.681362 on 1 procs for 147 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29936354432 -9.29936837056 -9.29936837056 Force two-norm initial, final = 0.0309471 4.59356e-06 Force max component initial, final = 0.0223733 3.40049e-06 Final line search alpha, max atom move = 1 3.40049e-06 Iterations, force evaluations = 147 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63281 | 0.63281 | 0.63281 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Other | | 0.02865 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458836 -9.2966998 -9.2966998 4.9981802 8.5779251 -7.0031503 13.419766 -9.2966998 0 1458900 -9.2968003 -9.2968003 -0.16340275 -0.073271146 -0.083862722 -0.33307437 -9.2968003 0 1459000 -9.296802 -9.296802 0.055062744 0.050125839 0.2286218 -0.11355941 -9.296802 0 1459100 -9.2968025 -9.2968025 -0.19429121 -0.28571208 -0.15171241 -0.14544914 -9.2968025 0 1459200 -9.2968031 -9.2968031 0.022545646 -0.0099274252 0.03299524 0.044569123 -9.2968031 0 1459300 -9.2968034 -9.2968034 0.028186397 0.0099647189 -0.010346714 0.084941184 -9.2968034 0 1459400 -9.2968034 -9.2968034 0.001436385 -2.9437081e-06 0.0018171624 0.0024949363 -9.2968034 0 1459500 -9.2968034 -9.2968034 5.1649834e-05 8.3988268e-05 7.6295611e-05 -5.3343759e-06 -9.2968034 0 1459542 -9.2968034 -9.2968034 -1.1263436e-07 -2.0999301e-06 1.4382912e-06 3.2373589e-07 -9.2968034 0 Loop time of 2.12508 on 1 procs for 706 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 = -9.29669980566 -9.29680336589 -9.29680336589 Force two-norm initial, final = 0.0467296 1.84056e-07 Force max component initial, final = 0.0354927 3.51181e-08 Final line search alpha, max atom move = 0.5 1.75591e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0184 | 2.0184 | 2.0184 | 0.0 | 94.98 Neigh | 0.0022306 | 0.0022306 | 0.0022306 | 0.0 | 0.10 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.03 Other | | 0.08575 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1459542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459542 -9.2914097 -9.2914097 10.674359 8.0490218 -4.6004995 28.574554 -9.2914097 0 1459600 -9.2918173 -9.2918173 0.22757731 0.20602511 0.28725402 0.18945279 -9.2918173 0 1459700 -9.2918331 -9.2918331 0.39860018 0.55868762 0.41605132 0.2210616 -9.2918331 0 1459800 -9.2918348 -9.2918348 -0.081549268 -0.023117733 -0.20461208 -0.016917987 -9.2918348 0 1459900 -9.291835 -9.291835 0.0081129716 0.0041140391 -0.0064761936 0.026701069 -9.291835 0 1460000 -9.2918351 -9.2918351 0.0099353432 0.0075908456 -0.0094935748 0.031708759 -9.2918351 0 1460100 -9.2918351 -9.2918351 0.0011544166 0.0024172112 0.0029305797 -0.0018845413 -9.2918351 0 1460200 -9.2918351 -9.2918351 -0.00050323248 -0.00039799904 0.00030929857 -0.001420997 -9.2918351 0 1460225 -9.2918351 -9.2918351 0.00011174032 9.6456197e-05 0.00026536972 -2.6604944e-05 -9.2918351 0 Loop time of 1.6222 on 1 procs for 683 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29140971328 -9.29183509731 -9.29183509731 Force two-norm initial, final = 0.081236 8.08682e-07 Force max component initial, final = 0.0755872 7.02328e-07 Final line search alpha, max atom move = 1 7.02328e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 94.84 Neigh | 0.0083845 | 0.0083845 | 0.0083845 | 0.0 | 0.52 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 1.13 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.04 Other | | 0.05623 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1460225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460225 -9.2844795 -9.2844795 13.199272 5.2217588 -3.8527658 38.228822 -9.2844795 0 1460300 -9.285199 -9.285199 0.37919477 0.22473912 0.79039416 0.12245102 -9.285199 0 1460400 -9.2852095 -9.2852095 -0.10900048 0.35593213 -0.25729913 -0.42563445 -9.2852095 0 1460500 -9.2852138 -9.2852138 -0.45265273 -0.8433879 -0.037492666 -0.47707762 -9.2852138 0 1460600 -9.2852231 -9.2852231 0.23040111 0.46652873 -0.21809962 0.44277422 -9.2852231 0 1460700 -9.2852243 -9.2852243 -0.00445301 -0.16467135 0.09002837 0.061283949 -9.2852243 0 1460800 -9.2852243 -9.2852243 -0.0024557748 -0.0069075019 -0.0010279054 0.00056808288 -9.2852243 0 1460900 -9.2852243 -9.2852243 -0.00072418702 -0.0041338721 0.0001043422 0.0018569689 -9.2852243 0 1461000 -9.2852243 -9.2852243 -4.99024e-05 -0.00020230402 7.3759845e-05 -2.1163022e-05 -9.2852243 0 1461100 -9.2852243 -9.2852243 -3.430522e-06 -3.9386908e-06 -9.7718861e-06 3.4190109e-06 -9.2852243 0 1461200 -9.2852243 -9.2852243 -6.9656497e-07 -4.6001779e-07 -1.0508699e-06 -5.7880716e-07 -9.2852243 0 1461279 -9.2852243 -9.2852243 3.4797374e-09 2.6940568e-08 -3.189692e-08 1.5395564e-08 -9.2852243 0 Loop time of 2.22605 on 1 procs for 1054 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 = -9.28447954655 -9.2852243483 -9.2852243483 Force two-norm initial, final = 0.105207 1.19981e-10 Force max component initial, final = 0.101164 8.44526e-11 Final line search alpha, max atom move = 1 8.44526e-11 Iterations, force evaluations = 1054 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1083 | 2.1083 | 2.1083 | 0.0 | 94.71 Neigh | 0.0065477 | 0.0065477 | 0.0065477 | 0.0 | 0.29 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 1.20 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.08324 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461279 -9.2768657 -9.2768657 15.230663 2.7046626 -1.9700571 44.957384 -9.2768657 0 1461300 -9.2777164 -9.2777164 -7.2009064 -1.7490015 -8.2461412 -11.607576 -9.2777164 0 1461400 -9.2778391 -9.2778391 0.11528782 0.14465034 0.14765529 0.053557824 -9.2778391 0 1461500 -9.2778407 -9.2778407 0.12724431 0.085466126 0.111816 0.18445079 -9.2778407 0 1461600 -9.2778414 -9.2778414 0.11685987 0.097971834 0.36771613 -0.11510837 -9.2778414 0 1461700 -9.2778425 -9.2778425 -0.005955153 0.00082794349 -0.025537306 0.0068439037 -9.2778425 0 1461800 -9.2778425 -9.2778425 0.0076723701 0.0070381262 0.011288327 0.0046906571 -9.2778425 0 1461900 -9.2778425 -9.2778425 -0.00083832248 -9.5451255e-05 -0.00071154336 -0.0017079728 -9.2778425 0 1461985 -9.2778425 -9.2778425 -1.053994e-07 2.1565711e-06 -2.9890015e-06 5.162322e-07 -9.2778425 0 Loop time of 1.44764 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 = -9.276865727 -9.27784249659 -9.27784249659 Force two-norm initial, final = 0.122341 8.85576e-08 Force max component initial, final = 0.119026 2.07923e-08 Final line search alpha, max atom move = 0.5 1.03962e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3624 | 1.3624 | 1.3624 | 0.0 | 94.11 Neigh | 0.010712 | 0.010712 | 0.010712 | 0.0 | 0.74 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 1.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.05535 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1461985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461985 -9.2693698 -9.2693698 16.258367 1.9129285 -1.1160276 47.9782 -9.2693698 0 1462000 -9.2702506 -9.2702506 -8.4831021 -5.6613467 -21.72141 1.9334503 -9.2702506 0 1462100 -9.2704234 -9.2704234 0.17148547 0.20398586 0.070995198 0.23947534 -9.2704234 0 1462200 -9.270425 -9.270425 -0.070759624 -0.047300897 -0.030396662 -0.13458131 -9.270425 0 1462300 -9.2704255 -9.2704255 0.023779857 0.016955057 7.8113116e-05 0.054306402 -9.2704255 0 1462400 -9.2704257 -9.2704257 0.00075475069 -0.00059286213 0.0035956675 -0.00073855329 -9.2704257 0 1462500 -9.2704257 -9.2704257 -0.0019934733 0.0056097266 -0.0061369676 -0.0054531789 -9.2704257 0 1462600 -9.2704257 -9.2704257 -3.140328e-05 -3.063528e-05 -3.0999938e-05 -3.2574621e-05 -9.2704257 0 1462691 -9.2704257 -9.2704257 -4.1874495e-09 -5.9827905e-09 2.5160624e-08 -3.1740182e-08 -9.2704257 0 Loop time of 1.47221 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 = -9.26936984995 -9.27042574282 -9.27042574282 Force two-norm initial, final = 0.13023 9.13528e-09 Force max component initial, final = 0.127093 2.38165e-09 Final line search alpha, max atom move = 0.5 1.19082e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 93.89 Neigh | 0.013203 | 0.013203 | 0.013203 | 0.0 | 0.90 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 1.28 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05706 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1462691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462691 -9.262488 -9.262488 16.391633 1.4471829 0.20644643 47.521269 -9.262488 0 1462700 -9.2631754 -9.2631754 6.5019169 11.081997 12.942493 -4.5187386 -9.2631754 0 1462800 -9.2634888 -9.2634888 -0.075663918 -0.60670037 0.68849102 -0.3087824 -9.2634888 0 1462900 -9.2634905 -9.2634905 -0.060923946 -0.03154826 -0.16622675 0.01500317 -9.2634905 0 1463000 -9.2634908 -9.2634908 -0.070519299 -0.065763123 -0.074557673 -0.0712371 -9.2634908 0 1463100 -9.2634912 -9.2634912 0.0045627846 -0.00074812721 0.00640284 0.0080336411 -9.2634912 0 1463200 -9.2634912 -9.2634912 0.0021657383 0.002036485 -7.8873074e-05 0.004539603 -9.2634912 0 1463300 -9.2634912 -9.2634912 0.0014317708 -0.002059741 0.0020558138 0.0042992396 -9.2634912 0 1463400 -9.2634912 -9.2634912 6.9119039e-05 0.00043390082 0.00065120356 -0.00087774726 -9.2634912 0 1463419 -9.2634912 -9.2634912 -0.00010351252 -8.9988841e-05 -8.9684799e-05 -0.00013086393 -9.2634912 0 Loop time of 1.5303 on 1 procs for 728 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 = -9.26248798337 -9.26349124114 -9.26349124114 Force two-norm initial, final = 0.128816 4.95057e-07 Force max component initial, final = 0.125957 3.46856e-07 Final line search alpha, max atom move = 1 3.46856e-07 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4361 | 1.4361 | 1.4361 | 0.0 | 93.84 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 0.91 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 1.29 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.05974 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18704 ave 18704 max 18704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18704 Ave neighs/atom = 161.241 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463419 -9.2564834 -9.2564834 13.605228 -1.4765058 -0.2839017 42.576091 -9.2564834 0 1463500 -9.2572712 -9.2572712 1.1406102 0.49215277 0.71030082 2.2193771 -9.2572712 0 1463600 -9.2572892 -9.2572892 0.33317408 -0.61373445 0.66414967 0.949107 -9.2572892 0 1463700 -9.2572941 -9.2572941 0.36744072 0.20007062 0.54271363 0.35953792 -9.2572941 0 1463800 -9.2572978 -9.2572978 0.0524284 0.037896252 0.078229171 0.041159776 -9.2572978 0 1463900 -9.2572983 -9.2572983 -0.0071365236 -0.00098116499 0.0023924874 -0.022820893 -9.2572983 0 1464000 -9.2572983 -9.2572983 -0.0013322467 -0.0035714118 -0.0048680393 0.0044427111 -9.2572983 0 1464100 -9.2572983 -9.2572983 0.00048916871 0.00047781846 0.00074294893 0.00024673875 -9.2572983 0 1464140 -9.2572983 -9.2572983 2.0885037e-06 1.2481265e-05 1.0282017e-05 -1.6497771e-05 -9.2572983 0 Loop time of 2.21978 on 1 procs for 721 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2564833874 -9.25729831515 -9.25729831515 Force two-norm initial, final = 0.11549 1.75427e-07 Force max component initial, final = 0.112922 4.37543e-08 Final line search alpha, max atom move = 0.5 2.18771e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0422 | 2.0422 | 2.0422 | 0.0 | 92.00 Neigh | 0.03206 | 0.03206 | 0.03206 | 0.0 | 1.44 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 1.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.1082 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1464140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464140 -9.251242 -9.251242 12.205717 -1.4869426 0.090499801 38.013594 -9.251242 0 1464200 -9.2518769 -9.2518769 -0.35784302 1.0943731 -1.3403029 -0.82759932 -9.2518769 0 1464300 -9.2518904 -9.2518904 0.070185134 0.090625702 0.13327473 -0.013345026 -9.2518904 0 1464400 -9.251891 -9.251891 -0.0074286294 0.04418314 0.048391669 -0.1148607 -9.251891 0 1464500 -9.2518915 -9.2518915 -0.2649497 -0.14958416 -0.12063998 -0.52462496 -9.2518915 0 1464600 -9.2518917 -9.2518917 -0.0077616483 -0.0074814877 -0.010929104 -0.0048743534 -9.2518917 0 1464700 -9.2518917 -9.2518917 -0.00028027846 -0.00012269757 -0.00058628143 -0.00013185637 -9.2518917 0 1464800 -9.2518917 -9.2518917 -2.0933061e-06 5.1831846e-06 -1.3793175e-05 2.3300721e-06 -9.2518917 0 1464847 -9.2518917 -9.2518917 6.5751804e-09 4.5653817e-08 -9.5152336e-09 -1.6413042e-08 -9.2518917 0 Loop time of 1.92812 on 1 procs for 707 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25124200922 -9.25189165785 -9.25189165785 Force two-norm initial, final = 0.103119 2.36446e-09 Force max component initial, final = 0.100877 5.77296e-10 Final line search alpha, max atom move = 0.5 2.88648e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 94.31 Neigh | 0.0088813 | 0.0088813 | 0.0088813 | 0.0 | 0.46 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 1.01 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.08048 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1464847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464847 -9.2468195 -9.2468195 9.7657515 -2.3665427 -0.18698231 31.85078 -9.2468195 0 1464900 -9.24728 -9.24728 0.21713448 -0.044787367 0.46156653 0.23462429 -9.24728 0 1465000 -9.2472882 -9.2472882 -0.17487179 -0.09097606 -0.19289836 -0.24074094 -9.2472882 0 1465100 -9.2472893 -9.2472893 -0.20054367 -0.14646139 -0.2833497 -0.17181992 -9.2472893 0 1465200 -9.2472902 -9.2472902 0.21824715 -0.54824933 0.60937117 0.5936196 -9.2472902 0 1465300 -9.2472909 -9.2472909 0.0015327841 -0.0032237173 0.040817357 -0.032995288 -9.2472909 0 1465400 -9.247291 -9.247291 0.0020454041 0.0041955866 -0.0017927502 0.003733376 -9.247291 0 1465500 -9.247291 -9.247291 0.00032064108 -0.00042653504 0.00063099301 0.00075746526 -9.247291 0 1465560 -9.247291 -9.247291 -4.5991814e-07 -2.6922368e-05 3.1886117e-05 -6.3435039e-06 -9.247291 0 Loop time of 1.47781 on 1 procs for 713 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24681952625 -9.24729097564 -9.24729097564 Force two-norm initial, final = 0.086642 1.61678e-07 Force max component initial, final = 0.0845661 8.46927e-08 Final line search alpha, max atom move = 0.5 4.23463e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 94.57 Neigh | 0.004235 | 0.004235 | 0.004235 | 0.0 | 0.29 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.22 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.05713 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1465560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465560 -9.2431442 -9.2431442 8.6239679 -1.8171327 0.18433652 27.5047 -9.2431442 0 1465600 -9.2434685 -9.2434685 0.019724383 -0.55518219 -3.0762556 3.6906109 -9.2434685 0 1465700 -9.2434883 -9.2434883 -0.0055284453 -0.038063425 -0.039416696 0.060894785 -9.2434883 0 1465800 -9.2434891 -9.2434891 0.071629617 0.096498197 0.077567356 0.040823298 -9.2434891 0 1465900 -9.2434893 -9.2434893 0.0087628976 -0.042123508 0.045925643 0.022486558 -9.2434893 0 1466000 -9.2434894 -9.2434894 0.0022741366 0.0037204227 -0.00044448648 0.0035464735 -9.2434894 0 1466100 -9.2434894 -9.2434894 0.0090320731 0.012098347 0.013371366 0.0016265065 -9.2434894 0 1466200 -9.2434894 -9.2434894 -4.7893051e-05 0.00028586965 -0.00016600434 -0.00026354446 -9.2434894 0 1466247 -9.2434894 -9.2434894 1.510477e-05 3.2920319e-06 5.7932255e-05 -1.5909976e-05 -9.2434894 0 Loop time of 1.4209 on 1 procs for 687 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 = -9.24314417348 -9.24348936903 -9.24348936903 Force two-norm initial, final = 0.0747138 1.80977e-07 Force max component initial, final = 0.0730585 1.53935e-07 Final line search alpha, max atom move = 1 1.53935e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 94.61 Neigh | 0.0033367 | 0.0033367 | 0.0033367 | 0.0 | 0.23 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 1.22 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.04 Other | | 0.05526 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466247 -9.2402057 -9.2402057 6.9134606 -1.6671276 0.17271984 22.23479 -9.2402057 0 1466300 -9.2404293 -9.2404293 -0.25017326 -1.2809963 0.81156563 -0.28108914 -9.2404293 0 1466400 -9.240434 -9.240434 -0.0040066036 -0.027200596 -0.016902126 0.032082911 -9.240434 0 1466500 -9.2404341 -9.2404341 0.0090252412 -0.037039369 0.027256949 0.036858144 -9.2404341 0 1466600 -9.2404341 -9.2404341 -0.0033928724 0.0046799939 -0.16900386 0.15414525 -9.2404341 0 1466700 -9.2404341 -9.2404341 -0.0030557695 -0.0018579754 -0.0037243752 -0.0035849581 -9.2404341 0 1466800 -9.2404341 -9.2404341 0.0017531051 0.0025704614 0.00093647304 0.0017523808 -9.2404341 0 1466900 -9.2404341 -9.2404341 -0.0006208665 -0.00069367234 -0.00060409608 -0.00056483107 -9.2404341 0 1466950 -9.2404341 -9.2404341 1.1468587e-07 1.9020395e-05 -1.8671312e-05 -5.0250783e-09 -9.2404341 0 Loop time of 1.75815 on 1 procs for 703 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24020572564 -9.24043412544 -9.24043412544 Force two-norm initial, final = 0.0604361 1.40976e-07 Force max component initial, final = 0.0590835 5.05599e-08 Final line search alpha, max atom move = 0.5 2.52799e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6546 | 1.6546 | 1.6546 | 0.0 | 94.11 Neigh | 0.0076215 | 0.0076215 | 0.0076215 | 0.0 | 0.43 Comm | 0.036453 | 0.036453 | 0.036453 | 0.0 | 2.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.05862 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466950 -9.2379487 -9.2379487 5.2897997 -1.3953702 0.14107029 17.123699 -9.2379487 0 1467000 -9.2380805 -9.2380805 -0.39770963 -0.10976538 -0.22597997 -0.85738355 -9.2380805 0 1467100 -9.2380849 -9.2380849 0.0064355409 -0.042389716 0.0085847457 0.053111593 -9.2380849 0 1467200 -9.2380861 -9.2380861 -0.033470766 -0.039520848 -0.056735706 -0.0041557453 -9.2380861 0 1467300 -9.2380861 -9.2380861 -0.0022794479 -0.0016678486 -0.0025905647 -0.0025799305 -9.2380861 0 1467400 -9.2380861 -9.2380861 -0.0001672246 -0.00032191742 -0.00022696974 4.7213361e-05 -9.2380861 0 1467500 -9.2380861 -9.2380861 1.0156694e-05 2.0199187e-05 2.2091717e-05 -1.1820823e-05 -9.2380861 0 Loop time of 1.16968 on 1 procs for 550 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 = -9.23794872811 -9.23808612743 -9.23808612743 Force two-norm initial, final = 0.0465676 9.05722e-08 Force max component initial, final = 0.0455168 5.87359e-08 Final line search alpha, max atom move = 1 5.87359e-08 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 94.37 Neigh | 0.0055115 | 0.0055115 | 0.0055115 | 0.0 | 0.47 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 1.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.04 Other | | 0.04522 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1467500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467500 -9.2363395 -9.2363395 3.7514737 -1.0461216 0.099424234 12.201119 -9.2363395 0 1467600 -9.23641 -9.23641 -0.093678979 -0.23119075 -0.055932186 0.0060859998 -9.23641 0 1467700 -9.2364103 -9.2364103 -0.039675652 0.049582153 -0.051766829 -0.11684228 -9.2364103 0 1467800 -9.2364103 -9.2364103 -0.022934745 -0.024016016 -0.012322399 -0.032465821 -9.2364103 0 1467900 -9.2364103 -9.2364103 -0.0093353588 0.0026569997 -0.013892643 -0.016770433 -9.2364103 0 1468000 -9.2364103 -9.2364103 -0.0038242401 -0.0037776416 0.00093052602 -0.0086256048 -9.2364103 0 1468100 -9.2364103 -9.2364103 -0.0019764679 -0.0078605735 0.0016933005 0.00023786938 -9.2364103 0 1468200 -9.2364103 -9.2364103 -0.0027014706 -0.0040415653 -0.0053732343 0.0013103877 -9.2364103 0 1468260 -9.2364103 -9.2364103 -9.6946645e-05 -0.00068438739 0.00081306252 -0.00041951506 -9.2364103 0 Loop time of 1.50096 on 1 procs for 760 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 = -9.23633949031 -9.23641034195 -9.23641034195 Force two-norm initial, final = 0.0331928 3.07704e-06 Force max component initial, final = 0.0324402 2.16213e-06 Final line search alpha, max atom move = 1 2.16213e-06 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 94.66 Neigh | 0.002604 | 0.002604 | 0.002604 | 0.0 | 0.17 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 1.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.05809 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1468260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468260 -9.2353526 -9.2353526 2.2881359 -0.65349465 0.053932009 7.4639705 -9.2353526 0 1468300 -9.2353781 -9.2353781 -0.0068075638 -0.028839211 0.19723077 -0.18881425 -9.2353781 0 1468400 -9.2353795 -9.2353795 -0.040764756 -0.076349711 -0.022682065 -0.023262493 -9.2353795 0 1468500 -9.2353796 -9.2353796 0.003130482 0.006938161 -0.0044484674 0.0069017525 -9.2353796 0 1468600 -9.2353796 -9.2353796 0.0058054271 0.0070344216 0.0046306865 0.0057511732 -9.2353796 0 1468700 -9.2353796 -9.2353796 -0.0010534008 -0.00011684846 -0.00090691795 -0.0021364358 -9.2353796 0 1468800 -9.2353796 -9.2353796 0.00022176788 0.00029417031 -3.730564e-05 0.00040843897 -9.2353796 0 1468900 -9.2353796 -9.2353796 -1.3414684e-05 -1.570603e-05 -2.2339484e-06 -2.2304074e-05 -9.2353796 0 1468967 -9.2353796 -9.2353796 1.2606782e-08 1.5921584e-07 -7.3849086e-08 -4.7546412e-08 -9.2353796 0 Loop time of 1.47791 on 1 procs for 707 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 = -9.23535261899 -9.23537958111 -9.23537958111 Force two-norm initial, final = 0.0203089 1.49225e-08 Force max component initial, final = 0.0198488 2.48595e-09 Final line search alpha, max atom move = 0.5 1.24297e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 94.67 Neigh | 0.0028265 | 0.0028265 | 0.0028265 | 0.0 | 0.19 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 1.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.04 Other | | 0.05714 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 1468967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468967 -9.2349722 -9.2349722 0.88613661 -0.24121839 0.0052793785 2.8943488 -9.2349722 0 1469000 -9.2349759 -9.2349759 -0.39343773 -0.28708288 -0.66144816 -0.23178214 -9.2349759 0 1469100 -9.2349763 -9.2349763 -0.12846159 -0.19218883 -0.12646714 -0.066728801 -9.2349763 0 1469200 -9.2349763 -9.2349763 -0.005861328 -0.0054331818 -0.01293515 0.00078434809 -9.2349763 0 1469300 -9.2349763 -9.2349763 -0.0017939811 -0.0056521857 -0.0022909096 0.002561152 -9.2349763 0 1469400 -9.2349763 -9.2349763 0.0011020794 0.0020006177 0.0015302692 -0.00022464881 -9.2349763 0 1469455 -9.2349763 -9.2349763 0.00032486377 0.00044567766 2.0124449e-05 0.0005087892 -9.2349763 0 Loop time of 1.03961 on 1 procs for 488 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2349721817 -9.2349763075 -9.2349763075 Force two-norm initial, final = 0.00787258 1.82857e-06 Force max component initial, final = 0.00769778 1.35317e-06 Final line search alpha, max atom move = 1 1.35317e-06 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98542 | 0.98542 | 0.98542 | 0.0 | 94.79 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.07 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 1.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.04 Other | | 0.04037 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469455 -9.2351922 -9.2351922 -0.46970309 0.16818193 -0.042370152 -1.534921 -9.2351922 0 1469500 -9.2351934 -9.2351934 0.066374037 0.04935364 0.12096275 0.028805718 -9.2351934 0 1469600 -9.2351934 -9.2351934 -0.0016000363 -0.0038079584 -0.0054633326 0.004471182 -9.2351934 0 1469700 -9.2351934 -9.2351934 -8.2474146e-07 -3.5658107e-05 9.2104901e-05 -5.8921018e-05 -9.2351934 0 1469752 -9.2351934 -9.2351934 -3.631503e-06 -3.0375999e-06 -1.546589e-06 -6.3103202e-06 -9.2351934 0 Loop time of 0.640252 on 1 procs for 297 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 = -9.23519224265 -9.2351934237 -9.2351934237 Force two-norm initial, final = 0.0041865 2.32855e-08 Force max component initial, final = 0.00408244 1.67836e-08 Final line search alpha, max atom move = 0.5 8.39181e-09 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60735 | 0.60735 | 0.60735 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078142 | 0.0078142 | 0.0078142 | 0.0 | 1.22 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.05 Other | | 0.02474 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469752 -9.236017 -9.236017 -1.7952961 0.55588824 -0.088679621 -5.8530969 -9.236017 0 1469800 -9.2360331 -9.2360331 0.3684409 0.70883199 0.040228235 0.35626246 -9.2360331 0 1469900 -9.2360345 -9.2360345 -0.147389 -0.26227911 -0.23033177 0.050443869 -9.2360345 0 1470000 -9.2360345 -9.2360345 0.0081082767 -0.00014313293 0.017222486 0.0072454772 -9.2360345 0 1470100 -9.2360345 -9.2360345 0.00022310183 0.00099065937 0.0018871156 -0.0022084695 -9.2360345 0 1470200 -9.2360345 -9.2360345 -3.2134078e-05 -0.0024243673 -0.0014203057 0.0037482708 -9.2360345 0 1470300 -9.2360345 -9.2360345 -0.00088462423 -0.0011141616 0.00087608839 -0.0024157995 -9.2360345 0 1470349 -9.2360345 -9.2360345 5.4081852e-05 0.00038329982 -0.00029283238 7.177812e-05 -9.2360345 0 Loop time of 1.28616 on 1 procs for 597 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 = -9.23601701506 -9.23603451639 -9.23603451639 Force two-norm initial, final = 0.0159377 1.38017e-06 Force max component initial, final = 0.0155672 1.01934e-06 Final line search alpha, max atom move = 1 1.01934e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 94.74 Neigh | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.12 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 1.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.04992 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470349 -9.2374607 -9.2374607 -3.1035498 0.90633416 -0.13253713 -10.084446 -9.2374607 0 1470400 -9.2375111 -9.2375111 0.053257466 -0.02554128 0.2870643 -0.10175062 -9.2375111 0 1470500 -9.2375137 -9.2375137 0.096243962 0.024840713 0.18822193 0.075669244 -9.2375137 0 1470600 -9.2375137 -9.2375137 0.005695917 -0.00712798 0.0077069365 0.016508795 -9.2375137 0 1470700 -9.2375137 -9.2375137 0.0024028121 0.0049742952 0.00031661765 0.0019175235 -9.2375137 0 1470800 -9.2375137 -9.2375137 -7.2125694e-05 0.00021301674 0.00020976978 -0.00063916361 -9.2375137 0 1470900 -9.2375137 -9.2375137 -1.0177798e-06 3.2607456e-06 3.5096813e-07 -6.6650531e-06 -9.2375137 0 1471000 -9.2375137 -9.2375137 -4.0911312e-07 2.4135222e-06 -7.2886443e-07 -2.9119971e-06 -9.2375137 0 1471055 -9.2375137 -9.2375137 4.8587464e-10 1.1340119e-09 -3.9142299e-10 7.1503507e-10 -9.2375137 0 Loop time of 1.51539 on 1 procs for 706 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23746073472 -9.23751371898 -9.23751371898 Force two-norm initial, final = 0.0274461 5.37114e-11 Force max component initial, final = 0.0268185 1.18882e-11 Final line search alpha, max atom move = 0.5 5.94409e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 94.94 Neigh | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.15 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.04 Other | | 0.05596 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1471055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471055 -9.2395472 -9.2395472 -4.4069232 1.1997574 -0.17097487 -14.249552 -9.2395472 0 1471100 -9.2396516 -9.2396516 0.69423405 0.48272894 -0.59451899 2.1944922 -9.2396516 0 1471200 -9.2396551 -9.2396551 -0.00011706934 -0.0082403149 1.247207e-05 0.0078766349 -9.2396551 0 1471300 -9.2396551 -9.2396551 0.0035744784 0.0044170929 0.0022067482 0.0040995942 -9.2396551 0 1471400 -9.2396551 -9.2396551 5.7091597e-06 -6.8131308e-05 0.00027044504 -0.00018518625 -9.2396551 0 1471422 -9.2396551 -9.2396551 0.00018598507 -0.00012045595 0.00011362743 0.00056478372 -9.2396551 0 Loop time of 0.927248 on 1 procs for 367 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23954715272 -9.2396551055 -9.2396551055 Force two-norm initial, final = 0.0387627 1.60455e-06 Force max component initial, final = 0.037889 1.50173e-06 Final line search alpha, max atom move = 1 1.50173e-06 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88349 | 0.88349 | 0.88349 | 0.0 | 95.28 Neigh | 0.0045226 | 0.0045226 | 0.0045226 | 0.0 | 0.49 Comm | 0.01013 | 0.01013 | 0.01013 | 0.0 | 1.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.04 Other | | 0.02869 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1471422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471422 -9.2423083 -9.2423083 -5.7136746 1.4163969 -0.2010536 -18.356367 -9.2423083 0 1471500 -9.2424837 -9.2424837 -0.52056788 -0.63278767 -0.9365187 0.0076027164 -9.2424837 0 1471600 -9.2424888 -9.2424888 -0.068322344 0.44032478 -0.12506487 -0.52022695 -9.2424888 0 1471700 -9.2424898 -9.2424898 0.062712191 -0.047234814 0.25386567 -0.018494284 -9.2424898 0 1471800 -9.2424911 -9.2424911 -0.0054990976 0.033761273 0.0048828492 -0.055141415 -9.2424911 0 1471900 -9.2424912 -9.2424912 -0.0099412878 -0.0011944911 -0.014477576 -0.014151796 -9.2424912 0 1472000 -9.2424912 -9.2424912 -0.0078701014 -0.015928717 -0.0061050292 -0.0015765578 -9.2424912 0 1472100 -9.2424912 -9.2424912 0.0056041754 -0.017051518 0.013947675 0.019916369 -9.2424912 0 1472200 -9.2424912 -9.2424912 0.00011992543 -0.00056733452 0.00012040056 0.00080671026 -9.2424912 0 1472300 -9.2424912 -9.2424912 8.3315881e-07 5.8572048e-06 9.3158319e-06 -1.267356e-05 -9.2424912 0 1472400 -9.2424912 -9.2424912 3.8543985e-07 1.173201e-06 -2.0087974e-06 1.9919159e-06 -9.2424912 0 1472487 -9.2424912 -9.2424912 -8.5570372e-10 -3.7513353e-10 -1.4684492e-09 -7.2352841e-10 -9.2424912 0 Loop time of 2.97551 on 1 procs for 1065 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2423082949 -9.24249124862 -9.24249124862 Force two-norm initial, final = 0.0499059 1.05388e-11 Force max component initial, final = 0.0487974 3.90258e-12 Final line search alpha, max atom move = 0.5 1.95129e-12 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8047 | 2.8047 | 2.8047 | 0.0 | 94.26 Neigh | 0.0028062 | 0.0028062 | 0.0028062 | 0.0 | 0.09 Comm | 0.040116 | 0.040116 | 0.040116 | 0.0 | 1.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.1267 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1472487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472487 -9.2457945 -9.2457945 -6.4141687 2.3416147 -0.11576378 -21.468357 -9.2457945 0 1472500 -9.246009 -9.246009 5.0626984 5.8862653 5.5597618 3.7420679 -9.246009 0 1472600 -9.2460605 -9.2460605 0.12535549 0.33287547 0.044072837 -0.00088183068 -9.2460605 0 1472700 -9.2460608 -9.2460608 -0.026825583 -0.036903383 -0.015058989 -0.028514377 -9.2460608 0 1472800 -9.2460609 -9.2460609 -0.044051644 -0.071544195 -0.031506532 -0.029104205 -9.2460609 0 1472900 -9.2460609 -9.2460609 5.9193881e-05 0.00018146055 0.00014464198 -0.00014852089 -9.2460609 0 1472967 -9.2460609 -9.2460609 -5.8447322e-06 -2.2966346e-05 1.1736868e-05 -6.304719e-06 -9.2460609 0 Loop time of 1.34355 on 1 procs for 480 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 = -9.24579447846 -9.24606086704 -9.24606086704 Force two-norm initial, final = 0.0586011 8.50854e-08 Force max component initial, final = 0.0570529 6.10095e-08 Final line search alpha, max atom move = 0.5 3.05047e-08 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 94.07 Neigh | 0.019778 | 0.019778 | 0.019778 | 0.0 | 1.47 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 1.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.04514 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1472967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472967 -9.2500388 -9.2500388 -8.3500509 1.4778138 -0.21264932 -26.315317 -9.2500388 0 1473000 -9.2504048 -9.2504048 0.023028461 0.064691951 0.15953966 -0.15514623 -9.2504048 0 1473100 -9.2504318 -9.2504318 -0.17635294 -0.33318681 -0.12597228 -0.069899734 -9.2504318 0 1473200 -9.250432 -9.250432 -0.016116567 -0.034382053 0.019413938 -0.033381587 -9.250432 0 1473300 -9.2504321 -9.2504321 -0.026604132 0.010000948 -0.034347638 -0.055465705 -9.2504321 0 1473400 -9.2504321 -9.2504321 -0.0014006268 -0.0044837069 0.0013043419 -0.0010225155 -9.2504321 0 1473500 -9.2504321 -9.2504321 -0.0012230887 0.0094334206 -0.0062621144 -0.0068405723 -9.2504321 0 1473600 -9.2504321 -9.2504321 0.00030288843 0.00043896503 0.00016664005 0.0003030602 -9.2504321 0 1473700 -9.2504321 -9.2504321 -2.1919923e-05 -7.8588313e-05 3.0570418e-05 -1.7741873e-05 -9.2504321 0 1473800 -9.2504321 -9.2504321 -2.3082461e-06 -5.7243605e-06 -2.5284137e-06 1.3280359e-06 -9.2504321 0 1473900 -9.2504321 -9.2504321 2.9657782e-08 2.6277586e-07 -1.1112728e-07 -6.2675228e-08 -9.2504321 0 1473997 -9.2504321 -9.2504321 5.7722491e-08 1.9563142e-08 -5.0311868e-09 1.5863552e-07 -9.2504321 0 Loop time of 3.36686 on 1 procs for 1030 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25003883328 -9.25043207105 -9.25043207105 Force two-norm initial, final = 0.0714405 4.26308e-10 Force max component initial, final = 0.0699096 4.21435e-10 Final line search alpha, max atom move = 1 4.21435e-10 Iterations, force evaluations = 1030 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.179 | 3.179 | 3.179 | 0.0 | 94.42 Neigh | 0.013852 | 0.013852 | 0.013852 | 0.0 | 0.41 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 1.38 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.03 Other | | 0.1264 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1473997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473997 -9.2550881 -9.2550881 -9.0257881 2.1598108 -0.10534334 -29.131832 -9.2550881 0 1474000 -9.255126 -9.255126 2.5511087 -8.9319754 -3.9774458 20.562747 -9.255126 0 1474100 -9.2555961 -9.2555961 -0.087896777 -0.20221334 -0.026860427 -0.034616565 -9.2555961 0 1474200 -9.2555963 -9.2555963 -0.077675657 -0.10831197 -0.048877233 -0.075837769 -9.2555963 0 1474300 -9.2555964 -9.2555964 -0.0096920558 -0.0063629894 -0.012885078 -0.0098280997 -9.2555964 0 1474400 -9.2555965 -9.2555965 0.0010716278 0.0026854918 0.0016124745 -0.001083083 -9.2555965 0 1474500 -9.2555965 -9.2555965 1.2679715e-05 4.5238862e-05 0.00053931485 -0.00054651457 -9.2555965 0 1474527 -9.2555965 -9.2555965 -0.00033072334 -0.00025211742 -0.00021654818 -0.00052350441 -9.2555965 0 Loop time of 1.78375 on 1 procs for 530 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25508810895 -9.25559646016 -9.25559646016 Force two-norm initial, final = 0.0792479 1.66347e-06 Force max component initial, final = 0.0773582 1.39017e-06 Final line search alpha, max atom move = 1 1.39017e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.67 | 1.67 | 1.67 | 0.0 | 93.62 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 1.53 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 1.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.03 Other | | 0.05559 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1474527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474527 -9.2609387 -9.2609387 -11.183716 0.53184767 0.085986041 -34.168982 -9.2609387 0 1474600 -9.2616068 -9.2616068 -0.17990351 -0.19763053 -0.16119884 -0.18088116 -9.2616068 0 1474700 -9.2616162 -9.2616162 0.071558846 0.34308007 -0.0056692959 -0.12273424 -9.2616162 0 1474800 -9.2616164 -9.2616164 -0.0066178227 0.0091464354 -0.017128455 -0.011871448 -9.2616164 0 1474900 -9.2616164 -9.2616164 0.0035770097 0.0031721582 0.010194614 -0.0026357434 -9.2616164 0 1475000 -9.2616164 -9.2616164 0.00086241472 0.00082220242 0.0016510073 0.00011403444 -9.2616164 0 1475100 -9.2616164 -9.2616164 0.00029293806 0.00053589679 0.00018848961 0.00015442778 -9.2616164 0 1475200 -9.2616164 -9.2616164 0.00021990674 0.00077027317 -6.3552805e-05 -4.7000153e-05 -9.2616164 0 1475241 -9.2616164 -9.2616164 -9.1853908e-05 -0.0001750114 -1.8256076e-05 -8.2294252e-05 -9.2616164 0 Loop time of 1.57893 on 1 procs for 714 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26093867423 -9.26161640814 -9.26161640814 Force two-norm initial, final = 0.0925539 5.27689e-07 Force max component initial, final = 0.0906911 4.64215e-07 Final line search alpha, max atom move = 1 4.64215e-07 Iterations, force evaluations = 714 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 94.06 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 0.87 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 1.26 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.04 Other | | 0.05945 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1475241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475241 -9.2676418 -9.2676418 -12.934951 -1.6413271 0.066025742 -37.229551 -9.2676418 0 1475300 -9.2684299 -9.2684299 -0.50078128 -1.8156308 0.049127211 0.26415976 -9.2684299 0 1475400 -9.2684627 -9.2684627 0.11482589 0.025531205 0.33710695 -0.018160481 -9.2684627 0 1475500 -9.2684634 -9.2684634 0.053589102 0.078409605 -0.023371929 0.10572963 -9.2684634 0 1475600 -9.2684637 -9.2684637 -0.15231585 -0.36589062 -0.08245432 -0.0086026056 -9.2684637 0 1475700 -9.2684639 -9.2684639 0.005989026 -0.0015358908 0.016949398 0.0025535709 -9.2684639 0 1475800 -9.2684639 -9.2684639 -0.0032455187 -0.001251594 -0.0053220484 -0.0031629135 -9.2684639 0 1475900 -9.2684639 -9.2684639 0.00063579457 -0.00096641895 0.0012927055 0.0015810972 -9.2684639 0 1476000 -9.2684639 -9.2684639 0.00010397776 -0.00010501389 0.00023769468 0.0001792525 -9.2684639 0 1476100 -9.2684639 -9.2684639 7.6002572e-07 1.2782298e-06 1.4253861e-06 -4.2353879e-07 -9.2684639 0 1476145 -9.2684639 -9.2684639 -2.6390369e-08 -4.0145143e-08 -4.7597331e-08 8.5713664e-09 -9.2684639 0 Loop time of 2.35163 on 1 procs for 904 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26764175307 -9.26846388256 -9.26846388256 Force two-norm initial, final = 0.100933 1.81893e-10 Force max component initial, final = 0.0987588 1.26189e-10 Final line search alpha, max atom move = 1 1.26189e-10 Iterations, force evaluations = 904 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2137 | 2.2137 | 2.2137 | 0.0 | 94.14 Neigh | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.71 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 1.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.04 Other | | 0.09462 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 36 Dangerous builds = 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 : 1476145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476145 -9.2750089 -9.2750089 -13.10108 -1.8884669 0.5828181 -37.99759 -9.2750089 0 1476200 -9.2758659 -9.2758659 -0.43105318 0.089949438 -0.99642558 -0.3866834 -9.2758659 0 1476300 -9.2759015 -9.2759015 0.01907275 -0.19821103 0.098961443 0.15646784 -9.2759015 0 1476400 -9.2759017 -9.2759017 -0.013199224 -0.019678762 -0.00040295216 -0.019515958 -9.2759017 0 1476500 -9.2759017 -9.2759017 0.0003231142 -0.00098607424 -0.00098601917 0.002941436 -9.2759017 0 1476600 -9.2759017 -9.2759017 -0.0065989174 -0.0067424557 -0.0069621771 -0.0060921193 -9.2759017 0 1476700 -9.2759017 -9.2759017 -7.9883929e-05 0.00074375045 0.0004721279 -0.0014555301 -9.2759017 0 1476745 -9.2759017 -9.2759017 -0.00029471452 -4.7883958e-05 0.00031258092 -0.0011488405 -9.2759017 0 Loop time of 2.11344 on 1 procs for 600 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 = -9.2750089463 -9.27590174651 -9.27590174651 Force two-norm initial, final = 0.103135 3.16814e-06 Force max component initial, final = 0.100733 3.04579e-06 Final line search alpha, max atom move = 1 3.04579e-06 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0009 | 2.0009 | 2.0009 | 0.0 | 94.67 Neigh | 0.016215 | 0.016215 | 0.016215 | 0.0 | 0.77 Comm | 0.028108 | 0.028108 | 0.028108 | 0.0 | 1.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.03 Other | | 0.06755 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476745 -9.2825975 -9.2825975 -12.582089 -1.8961537 1.4954486 -37.345562 -9.2825975 0 1476800 -9.2834373 -9.2834373 -0.028628252 -0.95845835 -0.89067008 1.7632437 -9.2834373 0 1476900 -9.2834671 -9.2834671 0.28247843 0.69238356 0.35250618 -0.19745445 -9.2834671 0 1477000 -9.2834742 -9.2834742 0.056053765 0.28113566 0.12346874 -0.2364431 -9.2834742 0 1477100 -9.283476 -9.283476 0.060243921 0.072791018 0.056008678 0.051932065 -9.283476 0 1477200 -9.2834768 -9.2834768 -0.016403204 -0.011758286 -0.020221662 -0.017229665 -9.2834768 0 1477300 -9.2834768 -9.2834768 0.0060001331 0.0085633498 0.010267367 -0.00083031741 -9.2834768 0 1477400 -9.2834768 -9.2834768 -0.00043140352 -0.00092142159 -0.0016318144 0.0012590255 -9.2834768 0 1477484 -9.2834768 -9.2834768 -1.8556227e-05 7.6061432e-05 6.6642284e-05 -0.0001983724 -9.2834768 0 Loop time of 1.71607 on 1 procs for 739 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28259750239 -9.28347680867 -9.28347680867 Force two-norm initial, final = 0.101452 5.95882e-07 Force max component initial, final = 0.0989438 5.25617e-07 Final line search alpha, max atom move = 1 5.25617e-07 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6184 | 1.6184 | 1.6184 | 0.0 | 94.31 Neigh | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.97 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 1.17 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.04 Other | | 0.06005 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1477484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477484 -9.2897873 -9.2897873 -11.987968 -4.3298889 2.4687669 -34.102781 -9.2897873 0 1477500 -9.2903866 -9.2903866 -9.3497347 -7.8621426 -12.833069 -7.3539928 -9.2903866 0 1477600 -9.2905139 -9.2905139 0.5230849 -1.4607605 1.7749144 1.2551008 -9.2905139 0 1477700 -9.2905255 -9.2905255 0.31507576 0.19305468 0.25998923 0.49218336 -9.2905255 0 1477800 -9.2905259 -9.2905259 0.056925463 0.067773289 0.021763226 0.081239874 -9.2905259 0 1477900 -9.290526 -9.290526 0.048990656 0.045079219 0.064758529 0.037134221 -9.290526 0 1478000 -9.2905261 -9.2905261 -0.058628447 -0.016262483 -0.058567474 -0.10105538 -9.2905261 0 1478100 -9.2905261 -9.2905261 0.00075615934 -0.0040492268 -0.0015036041 0.0078213088 -9.2905261 0 1478200 -9.2905261 -9.2905261 -0.0070703701 -0.010442344 -0.0037600861 -0.0070086798 -9.2905261 0 1478300 -9.2905261 -9.2905261 0.00031012224 0.00053976902 -3.8749478e-05 0.00042934717 -9.2905261 0 1478400 -9.2905261 -9.2905261 -0.00012079631 -0.001027144 0.001279182 -0.00061442688 -9.2905261 0 1478500 -9.2905261 -9.2905261 -2.638731e-05 2.6411025e-06 -6.5028925e-05 -1.6774107e-05 -9.2905261 0 1478541 -9.2905261 -9.2905261 -1.5137038e-08 -6.9175165e-08 -2.510288e-07 2.7479285e-07 -9.2905261 0 Loop time of 2.694 on 1 procs for 1057 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28978731214 -9.29052607268 -9.29052607268 Force two-norm initial, final = 0.0934156 2.23024e-08 Force max component initial, final = 0.0902999 5.01463e-09 Final line search alpha, max atom move = 0.5 2.50732e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5289 | 2.5289 | 2.5289 | 0.0 | 93.87 Neigh | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.86 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 1.10 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.04 Other | | 0.1109 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 47 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478541 -9.2956674 -9.2956674 -9.6884323 -6.1345491 4.054806 -26.985554 -9.2956674 0 1478600 -9.296132 -9.296132 0.75685257 1.2152846 0.56055865 0.49471449 -9.296132 0 1478700 -9.2961526 -9.2961526 -0.019471901 0.042699017 0.013254185 -0.1143689 -9.2961526 0 1478800 -9.2961529 -9.2961529 0.023941265 0.07133972 -0.0047694252 0.0052535011 -9.2961529 0 1478900 -9.296153 -9.296153 -0.012696751 -0.0039152752 -0.00013902234 -0.034035956 -9.296153 0 1479000 -9.296153 -9.296153 0.0026395029 0.0011940294 0.001032494 0.0056919851 -9.296153 0 1479100 -9.296153 -9.296153 0.00070858816 8.4012754e-05 2.9100735e-05 0.002012651 -9.296153 0 1479200 -9.296153 -9.296153 0.00042367022 0.00018386228 0.00012403427 0.00096311411 -9.296153 0 1479279 -9.296153 -9.296153 -1.920543e-05 3.344758e-05 -4.1930256e-05 -4.9133614e-05 -9.296153 0 Loop time of 2.35764 on 1 procs for 738 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29566740295 -9.29615298951 -9.29615298951 Force two-norm initial, final = 0.0757396 2.41158e-07 Force max component initial, final = 0.0714179 1.30048e-07 Final line search alpha, max atom move = 1 1.30048e-07 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2503 | 2.2503 | 2.2503 | 0.0 | 95.45 Neigh | 0.012617 | 0.012617 | 0.012617 | 0.0 | 0.54 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.03 Other | | 0.07219 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 28 Dangerous builds = 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 : 1479279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479279 -9.2993461 -9.2993461 -5.999567 -7.67974 5.9776881 -16.296649 -9.2993461 0 1479300 -9.2994918 -9.2994918 0.13250538 -0.32061394 0.3304911 0.38763898 -9.2994918 0 1479400 -9.2995083 -9.2995083 0.19186734 -0.37367447 0.20942795 0.73984853 -9.2995083 0 1479500 -9.2995101 -9.2995101 0.19989803 0.42645953 0.07236261 0.10087194 -9.2995101 0 1479600 -9.2995109 -9.2995109 0.019144052 -0.075563073 0.21906043 -0.086065198 -9.2995109 0 1479700 -9.2995116 -9.2995116 -0.038712645 0.09508017 -0.1256914 -0.085526705 -9.2995116 0 1479800 -9.2995117 -9.2995117 -0.010093476 -0.029165759 0.0099186848 -0.011033353 -9.2995117 0 1479900 -9.2995117 -9.2995117 -0.0011035508 -0.00099722686 -0.0013663486 -0.0009470769 -9.2995117 0 1480000 -9.2995117 -9.2995117 0.00021669091 5.2083813e-05 0.0003132525 0.00028473642 -9.2995117 0 1480065 -9.2995117 -9.2995117 -0.00076340634 -0.0014352399 -0.00025987058 -0.0005951085 -9.2995117 0 Loop time of 1.98941 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 = -9.29934609459 -9.29951165949 -9.29951165949 Force two-norm initial, final = 0.0511616 4.26944e-06 Force max component initial, final = 0.0431114 3.7964e-06 Final line search alpha, max atom move = 1 3.7964e-06 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8829 | 1.8829 | 1.8829 | 0.0 | 94.64 Neigh | 0.0054724 | 0.0054724 | 0.0054724 | 0.0 | 0.28 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 1.18 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.04 Other | | 0.07654 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1480065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480065 -9.3002479 -9.3002479 -1.431964 -8.4838731 7.753575 -3.5655939 -9.3002479 0 1480100 -9.3002593 -9.3002593 0.15213278 0.056338579 0.23735321 0.16270655 -9.3002593 0 1480200 -9.3002596 -9.3002596 -0.032910985 -0.026439818 -0.11886691 0.046573767 -9.3002596 0 1480300 -9.3002597 -9.3002597 -0.017218836 0.052878651 -0.033360684 -0.071174474 -9.3002597 0 1480400 -9.3002598 -9.3002598 0.049836686 0.050096678 0.075916696 0.023496686 -9.3002598 0 1480500 -9.3002599 -9.3002599 -0.00010480684 -0.0010768477 0.0003612461 0.00040118103 -9.3002599 0 1480600 -9.3002599 -9.3002599 -0.00012803043 -6.2626417e-05 -0.00010470461 -0.00021676028 -9.3002599 0 1480634 -9.3002599 -9.3002599 -6.9587357e-05 -0.00055069255 -0.00021882266 0.00056075313 -9.3002599 0 Loop time of 1.44862 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30024786517 -9.30025988357 -9.30025988357 Force two-norm initial, final = 0.0318997 2.16962e-06 Force max component initial, final = 0.0224384 1.48311e-06 Final line search alpha, max atom move = 1 1.48311e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 94.84 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Comm | 0.016841 | 0.016841 | 0.016841 | 0.0 | 1.16 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.05636 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1480634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480634 -9.298713 -9.298713 2.8064541 -8.4353673 8.8759414 7.9787883 -9.298713 0 1480700 -9.2987529 -9.2987529 0.015690506 0.094157254 0.2258897 -0.27297544 -9.2987529 0 1480800 -9.2987541 -9.2987541 -0.14089931 -0.17295297 -0.10707557 -0.1426694 -9.2987541 0 1480900 -9.2987542 -9.2987542 0.061249385 0.057448862 0.11760633 0.0086929597 -9.2987542 0 1481000 -9.2987542 -9.2987542 -0.0067505501 -0.01892298 0.003227902 -0.0045565721 -9.2987542 0 1481100 -9.2987542 -9.2987542 -0.0024267147 -0.00041746138 -0.00047904012 -0.0063836426 -9.2987542 0 1481200 -9.2987542 -9.2987542 -0.0016589685 -0.0057186748 -0.003015402 0.0037571713 -9.2987542 0 1481300 -9.2987542 -9.2987542 -0.00045847292 0.0016428426 -0.0010308596 -0.0019874018 -9.2987542 0 1481400 -9.2987542 -9.2987542 -1.3363189e-05 -0.00017917652 4.1855163e-05 9.7231793e-05 -9.2987542 0 1481500 -9.2987542 -9.2987542 1.540712e-06 -1.5661925e-06 1.6297636e-05 -1.0109308e-05 -9.2987542 0 1481600 -9.2987542 -9.2987542 -2.3688789e-07 -7.7838621e-07 -3.05975e-07 3.7369754e-07 -9.2987542 0 1481663 -9.2987542 -9.2987542 3.7615508e-09 7.9327267e-11 2.4108878e-09 8.7944374e-09 -9.2987542 0 Loop time of 2.81738 on 1 procs for 1029 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29871298617 -9.29875422731 -9.29875422731 Force two-norm initial, final = 0.0389551 2.46787e-11 Force max component initial, final = 0.0234741 2.32577e-11 Final line search alpha, max atom move = 1 2.32577e-11 Iterations, force evaluations = 1029 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6704 | 2.6704 | 2.6704 | 0.0 | 94.78 Neigh | 0.0026371 | 0.0026371 | 0.0026371 | 0.0 | 0.09 Comm | 0.042653 | 0.042653 | 0.042653 | 0.0 | 1.51 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.04 Other | | 0.1005 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1481663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481663 -9.3013106 -9.3013106 -4.7853602 -0.87084072 -0.46135906 -13.023881 -9.3013106 0 1481700 -9.3014072 -9.3014072 -0.16302641 0.13667974 -0.51114594 -0.11461302 -9.3014072 0 1481800 -9.3014142 -9.3014142 -0.066843329 0.41444232 -0.13531773 -0.47965457 -9.3014142 0 1481900 -9.3014145 -9.3014145 -0.0046035116 0.00060086937 -0.0074421722 -0.006969232 -9.3014145 0 1482000 -9.3014145 -9.3014145 -0.00069618495 0.00027986953 -5.977077e-05 -0.0023086536 -9.3014145 0 1482100 -9.3014145 -9.3014145 0.00010862362 8.7612242e-05 0.00011227061 0.00012598801 -9.3014145 0 1482141 -9.3014145 -9.3014145 -1.1027396e-05 -4.8747343e-05 9.200031e-06 6.4651251e-06 -9.3014145 0 Loop time of 1.56774 on 1 procs for 478 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30131063814 -9.30141454393 -9.30141454393 Force two-norm initial, final = 0.0354334 1.55164e-07 Force max component initial, final = 0.0344475 1.2891e-07 Final line search alpha, max atom move = 1 1.2891e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 90.91 Neigh | 0.035831 | 0.035831 | 0.035831 | 0.0 | 2.29 Comm | 0.01313 | 0.01313 | 0.01313 | 0.0 | 0.84 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.03 Other | | 0.09306 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482141 -9.2987516 -9.2987516 4.9403146 -7.8073937 9.1583906 13.469947 -9.2987516 0 1482200 -9.2988564 -9.2988564 -0.5321028 -0.52327898 -0.49108931 -0.58194012 -9.2988564 0 1482300 -9.2988576 -9.2988576 0.021869454 0.071040118 0.081435316 -0.08686707 -9.2988576 0 1482400 -9.2988578 -9.2988578 0.015137814 0.087120251 -0.0066271719 -0.035079636 -9.2988578 0 1482500 -9.2988578 -9.2988578 0.0383341 0.025671485 0.039020344 0.050310469 -9.2988578 0 1482600 -9.2988579 -9.2988579 -0.0019867694 -0.0017071581 -0.0042674383 1.4288304e-05 -9.2988579 0 1482700 -9.2988579 -9.2988579 1.9151166e-05 0.00037082481 0.00014050148 -0.00045387279 -9.2988579 0 1482795 -9.2988579 -9.2988579 -8.0921684e-05 -0.00014711027 0.00043720491 -0.00053285969 -9.2988579 0 Loop time of 1.8864 on 1 procs for 654 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 = -9.29875156588 -9.29885786386 -9.29885786386 Force two-norm initial, final = 0.0484659 1.90679e-06 Force max component initial, final = 0.0356211 1.40908e-06 Final line search alpha, max atom move = 1 1.40908e-06 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 95.76 Neigh | 0.0036957 | 0.0036957 | 0.0036957 | 0.0 | 0.20 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.95 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.03 Other | | 0.05763 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1482795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482795 -9.2953323 -9.2953323 6.3000507 -7.4739162 8.5607771 17.813291 -9.2953323 0 1482800 -9.2954315 -9.2954315 -17.198336 -29.490456 -4.579621 -17.524931 -9.2954315 0 1482900 -9.2955067 -9.2955067 0.05459459 0.060731583 0.42668573 -0.32363355 -9.2955067 0 1483000 -9.2955073 -9.2955073 -0.096769539 -0.033367934 -0.12831216 -0.12862852 -9.2955073 0 1483100 -9.2955075 -9.2955075 0.03059413 0.0053688501 0.064616733 0.021796808 -9.2955075 0 1483200 -9.2955076 -9.2955076 0.069359576 0.079891098 0.16316336 -0.034975729 -9.2955076 0 1483300 -9.2955076 -9.2955076 -0.0032984715 -0.050779744 0.017881604 0.023002725 -9.2955076 0 1483400 -9.2955076 -9.2955076 -0.0051345434 -0.0073851947 0.0059763144 -0.01399475 -9.2955076 0 1483500 -9.2955076 -9.2955076 -5.2488096e-05 -5.556792e-05 -3.8006782e-05 -6.3889586e-05 -9.2955076 0 1483537 -9.2955076 -9.2955076 -8.3092214e-05 -0.00027979044 -0.00081613813 0.00084665193 -9.2955076 0 Loop time of 1.86756 on 1 procs for 742 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29533234347 -9.29550764991 -9.29550764991 Force two-norm initial, final = 0.0569166 3.25702e-06 Force max component initial, final = 0.0471153 2.23919e-06 Final line search alpha, max atom move = 1 2.23919e-06 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7645 | 1.7645 | 1.7645 | 0.0 | 94.48 Neigh | 0.0036068 | 0.0036068 | 0.0036068 | 0.0 | 0.19 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 1.09 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.07809 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1483537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483537 -9.2918331 -9.2918331 6.9369901 -5.9705942 8.0375257 18.744039 -9.2918331 0 1483600 -9.2920172 -9.2920172 -1.2050945 -0.39126335 -2.1914463 -1.0325738 -9.2920172 0 1483700 -9.2920238 -9.2920238 -0.24862538 -0.09350838 -0.066668544 -0.58569922 -9.2920238 0 1483800 -9.2920244 -9.2920244 0.12285788 0.013281737 0.020265685 0.33502623 -9.2920244 0 1483900 -9.2920247 -9.2920247 0.011596525 0.0095926998 0.01910062 0.0060962566 -9.2920247 0 1484000 -9.2920247 -9.2920247 0.046182008 0.061487082 0.074936301 0.0021226398 -9.2920247 0 1484100 -9.2920247 -9.2920247 0.0014233467 0.0031696582 0.0017632335 -0.00066285171 -9.2920247 0 1484200 -9.2920247 -9.2920247 0.0001810272 0.00034548206 0.00014944469 4.8154854e-05 -9.2920247 0 1484229 -9.2920247 -9.2920247 0.00011129818 0.00021191432 -1.5911908e-05 0.00013789212 -9.2920247 0 Loop time of 1.6442 on 1 procs for 692 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 = -9.29183311844 -9.29202472635 -9.29202472635 Force two-norm initial, final = 0.057334 7.29085e-07 Force max component initial, final = 0.0495877 5.6086e-07 Final line search alpha, max atom move = 1 5.6086e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 94.83 Neigh | 0.0046163 | 0.0046163 | 0.0046163 | 0.0 | 0.28 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 1.16 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.06048 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484229 -9.2887233 -9.2887233 6.2722954 -4.6217423 6.5154262 16.923202 -9.2887233 0 1484300 -9.2888696 -9.2888696 0.43772118 0.29233643 0.66532484 0.35550226 -9.2888696 0 1484400 -9.2888765 -9.2888765 -0.031342211 0.1103867 -0.40672067 0.20230734 -9.2888765 0 1484500 -9.2888768 -9.2888768 0.034494928 0.011247045 0.051225842 0.041011896 -9.2888768 0 1484600 -9.2888768 -9.2888768 -0.0094203801 -0.017978226 -0.023452594 0.013169679 -9.2888768 0 1484700 -9.2888769 -9.2888769 -0.0098061607 -0.011950222 -0.046497573 0.029029313 -9.2888769 0 1484800 -9.2888769 -9.2888769 -0.002372392 -0.015507099 -0.0093039179 0.017693841 -9.2888769 0 1484900 -9.2888769 -9.2888769 -0.00033207304 -0.0017805076 -0.00027759105 0.0010618795 -9.2888769 0 1485000 -9.2888769 -9.2888769 -0.00050837707 0.00094772262 -0.0012333957 -0.0012394581 -9.2888769 0 1485096 -9.2888769 -9.2888769 -2.1386324e-07 -2.5263624e-07 -5.7471114e-07 1.8575766e-07 -9.2888769 0 Loop time of 2.18934 on 1 procs for 867 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 = -9.28872331223 -9.28887687257 -9.28887687257 Force two-norm initial, final = 0.0505369 2.05966e-09 Force max component initial, final = 0.0447829 1.52108e-09 Final line search alpha, max atom move = 0.5 7.6054e-10 Iterations, force evaluations = 867 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0649 | 2.0649 | 2.0649 | 0.0 | 94.32 Neigh | 0.0066779 | 0.0066779 | 0.0066779 | 0.0 | 0.31 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 1.13 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.04 Other | | 0.0921 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485096 -9.2862081 -9.2862081 4.7703342 -3.8949959 4.6154274 13.590571 -9.2862081 0 1485100 -9.2862211 -9.2862211 -6.3873262 -11.351786 -10.666407 2.8562145 -9.2862211 0 1485200 -9.2863058 -9.2863058 0.00074746272 0.19057977 0.10964885 -0.29798623 -9.2863058 0 1485300 -9.2863065 -9.2863065 0.033256442 0.1291801 -0.022208368 -0.0072024007 -9.2863065 0 1485400 -9.2863068 -9.2863068 -0.055059036 -0.19864739 -0.027879449 0.061349728 -9.2863068 0 1485500 -9.286307 -9.286307 0.009684709 0.011769944 0.012151798 0.0051323849 -9.286307 0 1485600 -9.286307 -9.286307 -0.002401814 -0.0014852162 -0.0024682423 -0.0032519834 -9.286307 0 1485700 -9.286307 -9.286307 0.00067360224 0.00046228784 0.00063240336 0.00092611553 -9.286307 0 1485702 -9.286307 -9.286307 -9.0421837e-05 -3.1989707e-05 -0.0001030508 -0.000136225 -9.286307 0 Loop time of 2.40919 on 1 procs for 606 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 = -9.2862080569 -9.28630700111 -9.28630700111 Force two-norm initial, final = 0.040175 4.88708e-07 Force max component initial, final = 0.035972 3.60551e-07 Final line search alpha, max atom move = 1 3.60551e-07 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2739 | 2.2739 | 2.2739 | 0.0 | 94.38 Neigh | 0.00384 | 0.00384 | 0.00384 | 0.0 | 0.16 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 0.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.1146 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1485702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485702 -9.2844244 -9.2844244 3.5866726 -2.2393145 3.3342506 9.6650817 -9.2844244 0 1485800 -9.2844738 -9.2844738 0.35302736 0.22702129 0.39960946 0.43245133 -9.2844738 0 1485900 -9.2844745 -9.2844745 -0.017578519 -0.03424023 -0.061203116 0.042707787 -9.2844745 0 1486000 -9.2844745 -9.2844745 -0.011400555 -0.017490577 0.0032487931 -0.01995988 -9.2844745 0 1486100 -9.2844745 -9.2844745 0.024719574 0.028434602 0.004130668 0.041593451 -9.2844745 0 1486200 -9.2844745 -9.2844745 -0.00025375444 -0.00055032784 -3.8389416e-05 -0.00017254606 -9.2844745 0 1486300 -9.2844745 -9.2844745 -4.041015e-06 8.0543002e-06 -5.5389768e-06 -1.4638368e-05 -9.2844745 0 1486314 -9.2844745 -9.2844745 6.3797974e-06 -2.6309185e-05 6.595036e-05 -2.0501783e-05 -9.2844745 0 Loop time of 1.45523 on 1 procs for 612 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 = -9.28442437939 -9.2844745406 -9.2844745406 Force two-norm initial, final = 0.0282817 1.97653e-07 Force max component initial, final = 0.0255864 1.7461e-07 Final line search alpha, max atom move = 1 1.7461e-07 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 92.47 Neigh | 0.0053103 | 0.0053103 | 0.0053103 | 0.0 | 0.36 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 1.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.08723 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486314 -9.283413 -9.283413 1.9716355 -1.1437109 1.7984438 5.2601737 -9.283413 0 1486400 -9.2834279 -9.2834279 -0.15176254 -0.12799057 -0.25106593 -0.076231117 -9.2834279 0 1486500 -9.2834279 -9.2834279 0.00039108707 -0.0036656037 -0.0022974077 0.0071362725 -9.2834279 0 1486580 -9.2834279 -9.2834279 0.00015355517 -0.00046061649 0.00050611209 0.00041516993 -9.2834279 0 Loop time of 0.525254 on 1 procs for 266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28341302544 -9.28342792027 -9.28342792027 Force two-norm initial, final = 0.015334 2.20302e-06 Force max component initial, final = 0.0139271 1.3401e-06 Final line search alpha, max atom move = 1 1.3401e-06 Iterations, force evaluations = 266 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49609 | 0.49609 | 0.49609 | 0.0 | 94.45 Neigh | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.35 Comm | 0.0065393 | 0.0065393 | 0.0065393 | 0.0 | 1.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Other | | 0.02053 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486580 -9.2832123 -9.2832123 0.31113734 -0.11327317 0.29431055 0.75237464 -9.2832123 0 1486600 -9.2832125 -9.2832125 -0.057371431 -0.094668373 0.040994652 -0.11844057 -9.2832125 0 1486700 -9.2832125 -9.2832125 0.00015355387 0.00033032168 0.00022238217 -9.2042247e-05 -9.2832125 0 1486800 -9.2832125 -9.2832125 4.887781e-05 0.00016938632 -1.3135411e-06 -2.1439345e-05 -9.2832125 0 1486900 -9.2832125 -9.2832125 -1.3865078e-07 -3.0996375e-07 -1.6638821e-07 6.0399612e-08 -9.2832125 0 1486943 -9.2832125 -9.2832125 -7.1028009e-08 -6.2424393e-08 -7.7639055e-08 -7.3020579e-08 -9.2832125 0 Loop time of 0.799869 on 1 procs for 363 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28321226997 -9.28321254613 -9.28321254613 Force two-norm initial, final = 0.00219646 7.04525e-10 Force max component initial, final = 0.00199218 2.05579e-10 Final line search alpha, max atom move = 0.5 1.0279e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76083 | 0.76083 | 0.76083 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091105 | 0.0091105 | 0.0091105 | 0.0 | 1.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.04 Other | | 0.02954 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486943 -9.2838576 -9.2838576 -1.3430823 1.1655311 -1.4916058 -3.7031723 -9.2838576 0 1487000 -9.2838653 -9.2838653 0.045965485 -0.1481964 0.49784865 -0.21175579 -9.2838653 0 1487100 -9.2838656 -9.2838656 0.023897526 0.0011169797 0.046327965 0.024247632 -9.2838656 0 1487200 -9.2838656 -9.2838656 -0.0039653311 0.0021443725 -0.012222476 -0.00181789 -9.2838656 0 1487296 -9.2838656 -9.2838656 -1.7721472e-05 4.0357583e-05 -9.4055743e-05 5.3374439e-07 -9.2838656 0 Loop time of 0.787062 on 1 procs for 353 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28385764709 -9.28386557344 -9.28386557344 Force two-norm initial, final = 0.0112316 3.51481e-07 Force max component initial, final = 0.00980558 2.49039e-07 Final line search alpha, max atom move = 0.5 1.2452e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73896 | 0.73896 | 0.73896 | 0.0 | 93.89 Neigh | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Comm | 0.0090232 | 0.0090232 | 0.0090232 | 0.0 | 1.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Other | | 0.03788 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487296 -9.285331 -9.285331 -2.9099859 1.8668267 -2.6490934 -7.9476909 -9.285331 0 1487300 -9.2853432 -9.2853432 -4.9091604 -5.348789 3.2961194 -12.674812 -9.2853432 0 1487400 -9.2853662 -9.2853662 -0.073646055 -0.050798167 0.13693906 -0.30707906 -9.2853662 0 1487500 -9.2853668 -9.2853668 -0.061524976 -0.084676135 -0.039343077 -0.060555716 -9.2853668 0 1487600 -9.2853671 -9.2853671 -0.018077337 -0.087507241 0.10505574 -0.071780511 -9.2853671 0 1487700 -9.2853674 -9.2853674 0.016940599 0.04354579 0.02630224 -0.019026234 -9.2853674 0 1487800 -9.2853674 -9.2853674 -0.00057262112 -0.0029005011 0.004073517 -0.0028908792 -9.2853674 0 1487900 -9.2853674 -9.2853674 -0.0012104761 -0.0014628454 -0.0011524582 -0.0010161246 -9.2853674 0 1487972 -9.2853674 -9.2853674 -1.9739836e-05 5.403483e-05 -0.00023685993 0.00012360559 -9.2853674 0 Loop time of 1.52594 on 1 procs for 676 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28533097721 -9.28536737755 -9.28536737755 Force two-norm initial, final = 0.0232022 7.90237e-07 Force max component initial, final = 0.0210435 6.27083e-07 Final line search alpha, max atom move = 1 6.27083e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 92.17 Neigh | 0.0047143 | 0.0047143 | 0.0047143 | 0.0 | 0.31 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 1.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.09634 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1487972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487972 -9.2875423 -9.2875423 -3.9781728 3.3778868 -3.7348492 -11.577556 -9.2875423 0 1488000 -9.2876147 -9.2876147 -0.3623883 -1.3908751 -0.40781462 0.71152482 -9.2876147 0 1488100 -9.2876208 -9.2876208 -0.059390368 -0.21926879 0.074151996 -0.033054305 -9.2876208 0 1488200 -9.2876211 -9.2876211 -0.08713433 -0.13739306 0.0033181733 -0.1273281 -9.2876211 0 1488300 -9.2876212 -9.2876212 -0.0086105827 -0.019571587 0.01837155 -0.024631711 -9.2876212 0 1488400 -9.2876213 -9.2876213 0.0019371916 0.003938166 0.0030588351 -0.0011854263 -9.2876213 0 1488500 -9.2876213 -9.2876213 0.0014205004 0.00066026015 0.00091597478 0.0026852663 -9.2876213 0 1488565 -9.2876213 -9.2876213 -0.00023818471 -1.7796353e-05 -0.00016750966 -0.00052924811 -9.2876213 0 Loop time of 1.41338 on 1 procs for 593 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 = -9.28754233757 -9.28762125865 -9.28762125865 Force two-norm initial, final = 0.0341176 1.63481e-06 Force max component initial, final = 0.0306509 1.40121e-06 Final line search alpha, max atom move = 1 1.40121e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 94.00 Neigh | 0.0046294 | 0.0046294 | 0.0046294 | 0.0 | 0.33 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 1.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.06351 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1488565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488565 -9.2904012 -9.2904012 -4.7958179 4.6564503 -5.1556922 -13.888212 -9.2904012 0 1488600 -9.2905183 -9.2905183 -0.16775975 0.52736604 -0.20726191 -0.82338338 -9.2905183 0 1488700 -9.2905241 -9.2905241 0.013071616 0.013268927 0.021071193 0.0048747291 -9.2905241 0 1488800 -9.2905241 -9.2905241 0.0043152757 0.0038776851 0.010606997 -0.0015388553 -9.2905241 0 1488900 -9.2905241 -9.2905241 0.0014512475 -0.0023755221 0.004027772 0.0027014927 -9.2905241 0 1489000 -9.2905241 -9.2905241 2.6925721e-05 5.1099396e-06 0.00023215581 -0.00015648859 -9.2905241 0 1489094 -9.2905241 -9.2905241 -3.1504995e-05 -3.5045396e-05 -2.9950174e-05 -2.9519415e-05 -9.2905241 0 Loop time of 1.18803 on 1 procs for 529 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 = -9.29040123468 -9.29052411917 -9.29052411917 Force two-norm initial, final = 0.0419975 1.4498e-07 Force max component initial, final = 0.0367624 9.27391e-08 Final line search alpha, max atom move = 1 9.27391e-08 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 94.74 Neigh | 0.0041037 | 0.0041037 | 0.0041037 | 0.0 | 0.35 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 1.16 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.04398 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489094 -9.2936931 -9.2936931 -7.3590171 3.6630196 -7.4595374 -18.280534 -9.2936931 0 1489100 -9.2938122 -9.2938122 -4.0296916 -3.7252697 -6.4739434 -1.8898616 -9.2938122 0 1489200 -9.2938737 -9.2938737 0.64103033 0.76080266 0.15052147 1.0117669 -9.2938737 0 1489300 -9.2938784 -9.2938784 -0.33704425 -0.28424376 -0.31260887 -0.41428011 -9.2938784 0 1489400 -9.2938791 -9.2938791 0.029087725 0.067062509 0.14438319 -0.12418252 -9.2938791 0 1489500 -9.2938794 -9.2938794 0.040246244 0.014187851 0.0010452568 0.10550562 -9.2938794 0 1489600 -9.2938795 -9.2938795 0.0040044473 0.00059067122 -0.00029051714 0.011713188 -9.2938795 0 1489700 -9.2938795 -9.2938795 0.014032947 0.01204107 0.0059102761 0.024147493 -9.2938795 0 1489800 -9.2938795 -9.2938795 0.0089883172 0.0086971549 0.008778466 0.0094893305 -9.2938795 0 1489802 -9.2938795 -9.2938795 0.00022638216 0.00031863513 0.00027790319 8.2608168e-05 -9.2938795 0 Loop time of 1.53683 on 1 procs for 708 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29369313864 -9.29387948652 -9.29387948652 Force two-norm initial, final = 0.0541042 2.16367e-06 Force max component initial, final = 0.0483798 8.42948e-07 Final line search alpha, max atom move = 1 8.42948e-07 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 94.30 Neigh | 0.0097926 | 0.0097926 | 0.0097926 | 0.0 | 0.64 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 1.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.05799 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1489802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489802 -9.2971373 -9.2971373 -6.1682449 6.1768786 -7.9273462 -16.754267 -9.2971373 0 1489900 -9.2973098 -9.2973098 -0.40630168 -0.54421964 -0.98918124 0.31449584 -9.2973098 0 1490000 -9.2973106 -9.2973106 -0.060502216 -0.080975949 0.035495768 -0.13602647 -9.2973106 0 1490100 -9.297311 -9.297311 -0.024403014 0.0011352132 -0.042059241 -0.032285015 -9.297311 0 1490200 -9.2973113 -9.2973113 -0.024314001 -0.034358904 -0.0045572524 -0.034025848 -9.2973113 0 1490300 -9.2973113 -9.2973113 0.0049727293 -0.005892117 0.0015466967 0.019263608 -9.2973113 0 1490400 -9.2973113 -9.2973113 -0.0001798045 0.0007235836 -0.00050860088 -0.00075439623 -9.2973113 0 1490500 -9.2973113 -9.2973113 -4.8277715e-06 -4.8240546e-07 -2.0666195e-05 6.6652859e-06 -9.2973113 0 1490508 -9.2973113 -9.2973113 -2.1178029e-08 1.2859568e-08 -3.0897493e-08 -4.5496164e-08 -9.2973113 0 Loop time of 1.63544 on 1 procs for 706 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29713729305 -9.2973113224 -9.2973113224 Force two-norm initial, final = 0.0526555 2.23905e-08 Force max component initial, final = 0.0443281 4.7817e-09 Final line search alpha, max atom move = 0.5 2.39085e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5198 | 1.5198 | 1.5198 | 0.0 | 92.93 Neigh | 0.0068429 | 0.0068429 | 0.0068429 | 0.0 | 0.42 Comm | 0.051332 | 0.051332 | 0.051332 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.05666 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490508 -9.3000386 -9.3000386 -4.7988528 7.6077392 -8.1586588 -13.845639 -9.3000386 0 1490600 -9.3001561 -9.3001561 -0.64580149 -0.70619151 -1.2925119 0.061298947 -9.3001561 0 1490700 -9.3001595 -9.3001595 -0.1007115 0.2737571 -0.038581803 -0.53730978 -9.3001595 0 1490800 -9.3001602 -9.3001602 0.047935612 0.033941067 -0.0053728501 0.11523862 -9.3001602 0 1490900 -9.3001603 -9.3001603 -0.045652441 -0.051849789 -0.042997025 -0.042110508 -9.3001603 0 1491000 -9.3001603 -9.3001603 0.013180404 0.010067719 0.0042336621 0.025239832 -9.3001603 0 1491100 -9.3001603 -9.3001603 -0.0022817781 0.0018985119 -0.010229261 0.0014854148 -9.3001603 0 1491200 -9.3001603 -9.3001603 0.0011909682 0.0048645576 -0.0031201353 0.0018284825 -9.3001603 0 1491244 -9.3001603 -9.3001603 0.0002129996 7.6187843e-05 0.00016070489 0.00040210605 -9.3001603 0 Loop time of 1.54704 on 1 procs for 736 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30003864453 -9.30016028916 -9.30016028916 Force two-norm initial, final = 0.0477688 1.25215e-06 Force max component initial, final = 0.0366239 1.06371e-06 Final line search alpha, max atom move = 1 1.06371e-06 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 94.47 Neigh | 0.0069609 | 0.0069609 | 0.0069609 | 0.0 | 0.45 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 1.23 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.05861 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1491244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491244 -9.3016029 -9.3016029 -2.9517023 7.6909857 -9.1319324 -7.41416 -9.3016029 0 1491300 -9.3016409 -9.3016409 0.018158867 0.055654126 -0.0081624045 0.0069848783 -9.3016409 0 1491400 -9.3016414 -9.3016414 0.0068909909 0.0053631202 -0.0078115097 0.023121362 -9.3016414 0 1491500 -9.3016414 -9.3016414 0.01509324 -0.012305416 0.033190878 0.024394258 -9.3016414 0 1491600 -9.3016414 -9.3016414 -6.949409e-06 -0.00024531821 0.00026130297 -3.683299e-05 -9.3016414 0 1491700 -9.3016414 -9.3016414 3.139986e-05 -4.4167827e-05 3.7148068e-05 0.00010121934 -9.3016414 0 1491800 -9.3016414 -9.3016414 3.5655426e-05 4.9948094e-05 4.5700171e-05 1.1318014e-05 -9.3016414 0 1491900 -9.3016414 -9.3016414 -1.7770164e-05 2.4419562e-06 7.5432071e-06 -6.3295654e-05 -9.3016414 0 1491933 -9.3016414 -9.3016414 -1.2906856e-05 2.2630313e-05 -7.1581417e-06 -5.4192738e-05 -9.3016414 0 Loop time of 1.5461 on 1 procs for 689 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30160294088 -9.30164138542 -9.30164138542 Force two-norm initial, final = 0.0374406 1.65521e-07 Force max component initial, final = 0.0241511 1.43326e-07 Final line search alpha, max atom move = 1 1.43326e-07 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 94.92 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 1.18 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.05877 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491933 -9.3009025 -9.3009025 1.4203475 9.3348381 -8.6956916 3.621896 -9.3009025 0 1492000 -9.3009152 -9.3009152 0.14733929 0.015605256 0.099926176 0.32648644 -9.3009152 0 1492100 -9.3009155 -9.3009155 -0.02918254 0.061318021 0.0044179964 -0.15328364 -9.3009155 0 1492200 -9.3009155 -9.3009155 -0.0084889842 -0.016610342 -0.015463335 0.0066067241 -9.3009155 0 1492300 -9.3009155 -9.3009155 -0.010886877 -0.0016467806 -0.0053632665 -0.025650583 -9.3009155 0 1492400 -9.3009155 -9.3009155 -0.0061680947 -0.0037219497 -0.0010364994 -0.013745835 -9.3009155 0 1492500 -9.3009155 -9.3009155 -0.0012949397 -0.00069619105 -0.00046515563 -0.0027234725 -9.3009155 0 1492597 -9.3009155 -9.3009155 0.0002816536 0.00050760439 0.00065399624 -0.00031663984 -9.3009155 0 Loop time of 1.41979 on 1 procs for 664 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30090246543 -9.30091554041 -9.30091554041 Force two-norm initial, final = 0.0351385 2.36353e-06 Force max component initial, final = 0.0246852 1.72993e-06 Final line search alpha, max atom move = 1 1.72993e-06 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 93.80 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.05 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 1.18 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.06987 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492597 -9.2974031 -9.2974031 6.5393565 9.3689623 -7.4299237 17.679031 -9.2974031 0 1492600 -9.2974191 -9.2974191 3.3662275 0.96677042 1.174488 7.9574239 -9.2974191 0 1492700 -9.2975791 -9.2975791 -0.054229086 0.0027999575 -0.099311787 -0.066175428 -9.2975791 0 1492800 -9.2975792 -9.2975792 -0.010201168 -0.011779146 -0.007241747 -0.011582612 -9.2975792 0 1492900 -9.2975792 -9.2975792 -0.040974324 -0.07613363 -0.0019142615 -0.04487508 -9.2975792 0 1493000 -9.2975792 -9.2975792 0.0010984908 0.013662969 -0.0046045885 -0.0057629082 -9.2975792 0 1493100 -9.2975792 -9.2975792 0.00086773173 0.001185729 0.00064311403 0.0007743522 -9.2975792 0 1493200 -9.2975792 -9.2975792 1.5772707e-06 -1.1930054e-06 3.0955385e-06 2.8292791e-06 -9.2975792 0 1493222 -9.2975792 -9.2975792 1.6076528e-06 1.5424473e-06 1.5709902e-06 1.7095209e-06 -9.2975792 0 Loop time of 1.36406 on 1 procs for 625 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29740314671 -9.29757922929 -9.29757922929 Force two-norm initial, final = 0.0574584 7.43624e-09 Force max component initial, final = 0.0467529 4.5206e-09 Final line search alpha, max atom move = 1 4.5206e-09 Iterations, force evaluations = 625 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 94.83 Neigh | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.17 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 1.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.0513 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1493222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493222 -9.2913865 -9.2913865 11.502065 8.3494629 -5.6225063 31.779238 -9.2913865 0 1493300 -9.2919104 -9.2919104 -0.93993181 -0.96000931 -0.4766335 -1.3831526 -9.2919104 0 1493400 -9.2919178 -9.2919178 0.0071809739 -0.17996578 0.11090667 0.090602035 -9.2919178 0 1493500 -9.2919179 -9.2919179 0.022919129 0.030555251 -0.006396089 0.044598225 -9.2919179 0 1493600 -9.2919179 -9.2919179 0.0019477746 -0.019825586 0.039222882 -0.013553973 -9.2919179 0 1493700 -9.2919179 -9.2919179 0.016339254 0.017265758 0.017912085 0.01383992 -9.2919179 0 1493800 -9.2919179 -9.2919179 0.0021372646 0.0037029011 0.0018813006 0.00082759221 -9.2919179 0 1493897 -9.2919179 -9.2919179 0.00080307293 7.0025245e-06 0.00070444225 0.001697774 -9.2919179 0 Loop time of 1.56135 on 1 procs for 675 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29138653223 -9.29191794302 -9.29191794302 Force two-norm initial, final = 0.0902419 5.07746e-06 Force max component initial, final = 0.0840599 4.49039e-06 Final line search alpha, max atom move = 1 4.49039e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 93.67 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 1.41 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 1.21 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.04 Other | | 0.05708 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1493897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493897 -9.2839416 -9.2839416 15.283097 6.1723847 -2.7496173 42.426523 -9.2839416 0 1493900 -9.2840309 -9.2840309 14.963808 3.6131519 8.3045491 32.973722 -9.2840309 0 1494000 -9.2848406 -9.2848406 0.14221516 -0.15403724 0.51479333 0.065889381 -9.2848406 0 1494100 -9.2848431 -9.2848431 0.013480985 0.0057277437 0.041609209 -0.0068939983 -9.2848431 0 1494200 -9.2848431 -9.2848431 0.0016000535 0.0018956915 0.0029329124 -2.8443457e-05 -9.2848431 0 1494255 -9.2848431 -9.2848431 1.6649441e-06 4.3579077e-05 5.5189317e-05 -9.3773562e-05 -9.2848431 0 Loop time of 1.10798 on 1 procs for 358 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 = -9.28394161833 -9.28484313979 -9.28484313979 Force two-norm initial, final = 0.116478 4.18914e-07 Force max component initial, final = 0.112269 2.48121e-07 Final line search alpha, max atom move = 0.5 1.2406e-07 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 93.94 Neigh | 0.011468 | 0.011468 | 0.011468 | 0.0 | 1.04 Comm | 0.010096 | 0.010096 | 0.010096 | 0.0 | 0.91 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.03 Other | | 0.04523 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494255 -9.2761041 -9.2761041 15.634051 2.6811959 -2.7143805 46.935337 -9.2761041 0 1494300 -9.2771021 -9.2771021 -2.5396636 0.1710355 -5.0884681 -2.7015583 -9.2771021 0 1494400 -9.277161 -9.277161 -0.35087172 -0.13894629 -0.72231574 -0.19135314 -9.277161 0 1494500 -9.2771613 -9.2771613 0.007030609 0.02874547 -0.028343399 0.020689757 -9.2771613 0 1494600 -9.2771614 -9.2771614 0.0016212102 0.0087143951 -0.013843121 0.0099923567 -9.2771614 0 1494700 -9.2771614 -9.2771614 0.0092311621 0.012155338 0.0067861341 0.0087520146 -9.2771614 0 1494800 -9.2771614 -9.2771614 -0.0051054586 -0.010530805 -0.0086983167 0.0039127453 -9.2771614 0 1494900 -9.2771614 -9.2771614 -0.00052494749 -0.0014203965 0.0013340748 -0.0014885208 -9.2771614 0 1494920 -9.2771614 -9.2771614 0.00022841585 0.00044818328 -0.00029558975 0.00053265401 -9.2771614 0 Loop time of 1.56896 on 1 procs for 665 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27610409813 -9.27716142367 -9.27716142367 Force two-norm initial, final = 0.127781 2.36068e-06 Force max component initial, final = 0.124267 1.41012e-06 Final line search alpha, max atom move = 1 1.41012e-06 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 93.73 Neigh | 0.024331 | 0.024331 | 0.024331 | 0.0 | 1.55 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.05508 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1494920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494920 -9.2684931 -9.2684931 16.342193 1.3523849 -1.4031276 49.077322 -9.2684931 0 1495000 -9.2695802 -9.2695802 0.042548806 0.041100251 0.14365468 -0.057108514 -9.2695802 0 1495100 -9.2695928 -9.2695928 0.033782827 0.013519964 0.04065756 0.047170956 -9.2695928 0 1495200 -9.269593 -9.269593 -0.030885546 -0.064814185 -0.051174554 0.023332099 -9.269593 0 1495300 -9.269593 -9.269593 -0.00015320008 -6.1629521e-05 -1.6051863e-05 -0.00038191886 -9.269593 0 1495400 -9.269593 -9.269593 -1.0913644e-05 -3.5364111e-06 -1.1656973e-05 -1.7547549e-05 -9.269593 0 1495484 -9.269593 -9.269593 -7.1477805e-07 -1.1181447e-06 4.4238942e-07 -1.4685788e-06 -9.269593 0 Loop time of 2.42485 on 1 procs for 564 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26849307858 -9.26959301036 -9.26959301036 Force two-norm initial, final = 0.133177 5.89434e-09 Force max component initial, final = 0.130012 3.89017e-09 Final line search alpha, max atom move = 1 3.89017e-09 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2327 | 2.2327 | 2.2327 | 0.0 | 92.07 Neigh | 0.026342 | 0.026342 | 0.026342 | 0.0 | 1.09 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 1.09 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.02 Other | | 0.1387 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1495484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495484 -9.2616166 -9.2616166 15.905312 1.2984778 -0.72064603 47.138106 -9.2616166 0 1495500 -9.2624717 -9.2624717 3.7829089 4.031082 -2.6590444 9.9766891 -9.2624717 0 1495600 -9.2625955 -9.2625955 0.12795068 -0.33038481 0.30824493 0.40599191 -9.2625955 0 1495700 -9.2626154 -9.2626154 0.50453647 0.96285859 -0.10657339 0.6573242 -9.2626154 0 1495800 -9.2626184 -9.2626184 0.13078281 0.011226412 0.11831641 0.2628056 -9.2626184 0 1495900 -9.2626194 -9.2626194 -0.012165515 -0.016978977 -0.018022722 -0.001494847 -9.2626194 0 1496000 -9.2626195 -9.2626195 -0.00030385076 -0.0013984895 0.00031850042 0.00016843681 -9.2626195 0 1496100 -9.2626195 -9.2626195 -9.714602e-06 -0.00014215361 0.00017702934 -6.4019539e-05 -9.2626195 0 1496190 -9.2626195 -9.2626195 4.6562586e-09 -1.3415368e-06 1.3585128e-06 -3.0072867e-09 -9.2626195 0 Loop time of 1.70556 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 = -9.26161658315 -9.26261945237 -9.26261945237 Force two-norm initial, final = 0.12786 2.47446e-08 Force max component initial, final = 0.124953 6.10482e-09 Final line search alpha, max atom move = 0.5 3.05241e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 93.97 Neigh | 0.0090938 | 0.0090938 | 0.0090938 | 0.0 | 0.53 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 1.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.07415 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1496190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496190 -9.2555955 -9.2555955 13.676815 -1.4318877 -0.41370011 42.876034 -9.2555955 0 1496200 -9.2562578 -9.2562578 -8.3753653 -4.0630992 -11.112808 -9.9501892 -9.2562578 0 1496300 -9.2564179 -9.2564179 0.020411311 0.023514764 0.18306681 -0.14534764 -9.2564179 0 1496400 -9.256419 -9.256419 0.05382239 -0.012917411 0.11619068 0.058193897 -9.256419 0 1496500 -9.2564191 -9.2564191 0.042331288 0.082386833 -0.017019379 0.06162641 -9.2564191 0 1496600 -9.2564192 -9.2564192 -0.0068157235 -0.011809393 -0.0014708202 -0.0071669572 -9.2564192 0 1496700 -9.2564192 -9.2564192 -0.00022319023 4.26277e-05 -0.00027204331 -0.00044015506 -9.2564192 0 1496800 -9.2564192 -9.2564192 -0.00013272423 -7.60126e-05 -0.00020876461 -0.00011339549 -9.2564192 0 1496896 -9.2564192 -9.2564192 -7.9047068e-09 -2.8407563e-08 -1.7525068e-08 2.2218511e-08 -9.2564192 0 Loop time of 1.58992 on 1 procs for 706 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25559550674 -9.25641918655 -9.25641918655 Force two-norm initial, final = 0.116299 8.45547e-09 Force max component initial, final = 0.113726 2.1603e-09 Final line search alpha, max atom move = 0.5 1.08015e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 94.19 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 0.84 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 1.22 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.04 Other | | 0.05869 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 30 Dangerous builds = 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 : 1496896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496896 -9.2503862 -9.2503862 11.582699 -2.053681 -0.37608479 37.177863 -9.2503862 0 1496900 -9.2504848 -9.2504848 -20.261785 -32.891385 -34.838523 6.9445528 -9.2504848 0 1497000 -9.251017 -9.251017 -0.032385006 -0.00075819443 -0.0039257519 -0.092471071 -9.251017 0 1497100 -9.2510221 -9.2510221 -0.048027802 -0.14732728 -0.15231397 0.15555784 -9.2510221 0 1497200 -9.2510222 -9.2510222 -0.06566926 -0.12550379 -0.12884378 0.057339782 -9.2510222 0 1497300 -9.2510222 -9.2510222 0.0017265772 -0.025214178 -0.021615581 0.05200949 -9.2510222 0 1497400 -9.2510222 -9.2510222 -0.0033080592 -0.001593288 -0.0012107006 -0.0071201889 -9.2510222 0 1497500 -9.2510222 -9.2510222 9.1012956e-05 5.1041442e-05 5.7553081e-05 0.00016444435 -9.2510222 0 1497558 -9.2510222 -9.2510222 -5.7063429e-06 -2.6189033e-06 -2.4276537e-06 -1.2072472e-05 -9.2510222 0 Loop time of 1.54534 on 1 procs for 662 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 = -9.25038615741 -9.25102223621 -9.25102223621 Force two-norm initial, final = 0.101007 3.71897e-08 Force max component initial, final = 0.0986671 3.20389e-08 Final line search alpha, max atom move = 1 3.20389e-08 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 94.38 Neigh | 0.013806 | 0.013806 | 0.013806 | 0.0 | 0.89 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 1.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.05415 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 33 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 : 1497558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497558 -9.2459884 -9.2459884 9.7329722 -2.3373613 -0.28038756 31.816666 -9.2459884 0 1497600 -9.2464343 -9.2464343 0.66185417 0.46333881 0.68518135 0.83704236 -9.2464343 0 1497700 -9.2464582 -9.2464582 0.0048437002 -0.0023230063 0.042429087 -0.02557498 -9.2464582 0 1497800 -9.2464583 -9.2464583 0.040698001 0.098087812 0.018176741 0.0058294505 -9.2464583 0 1497900 -9.2464583 -9.2464583 0.0026323701 0.0016983524 0.0046988901 0.0014998678 -9.2464583 0 1498000 -9.2464583 -9.2464583 -0.0026109924 -0.0022118085 -0.0037216536 -0.0018995151 -9.2464583 0 1498100 -9.2464583 -9.2464583 -0.00087549538 -0.00079261355 -0.0010504973 -0.00078337531 -9.2464583 0 1498200 -9.2464583 -9.2464583 -0.0015758057 -0.0024267291 -0.0014160085 -0.00088467941 -9.2464583 0 1498300 -9.2464583 -9.2464583 0.00035668684 0.00028350439 0.00021970649 0.00056684962 -9.2464583 0 1498336 -9.2464583 -9.2464583 -6.3457787e-05 -3.3561226e-05 2.2496103e-05 -0.00017930824 -9.2464583 0 Loop time of 1.996 on 1 procs for 778 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 = -9.2459883519 -9.24645830251 -9.24645830251 Force two-norm initial, final = 0.0865474 6.56626e-07 Force max component initial, final = 0.0844826 4.76109e-07 Final line search alpha, max atom move = 1 4.76109e-07 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8697 | 1.8697 | 1.8697 | 0.0 | 93.67 Neigh | 0.007664 | 0.007664 | 0.007664 | 0.0 | 0.38 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 1.71 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.020892 | 0.020892 | 0.020892 | 0.0 | 1.05 Other | | 0.06339 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1498336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498336 -9.2423388 -9.2423388 8.589095 -1.7802871 0.10323974 27.444332 -9.2423388 0 1498400 -9.242671 -9.242671 -0.2121729 -1.6479233 0.37770023 0.63370431 -9.242671 0 1498500 -9.2426819 -9.2426819 -0.024102544 -0.018108835 -0.016452895 -0.037745902 -9.2426819 0 1498600 -9.242682 -9.242682 -0.0077801367 -0.0083721282 -0.0045520548 -0.010416227 -9.242682 0 1498700 -9.242682 -9.242682 -0.016998986 0.0085479254 -0.032068175 -0.027476708 -9.242682 0 1498800 -9.242682 -9.242682 0.0004463286 0.00032378095 -0.00078411311 0.001799318 -9.242682 0 1498900 -9.242682 -9.242682 -3.7168238e-06 -3.9679491e-06 4.3073319e-05 -5.0255842e-05 -9.242682 0 1498923 -9.242682 -9.242682 -9.5748557e-05 -0.0001014344 -1.0958234e-05 -0.00017485304 -9.242682 0 Loop time of 1.25266 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 = -9.24233882443 -9.24268204851 -9.24268204851 Force two-norm initial, final = 0.0745432 5.40543e-07 Force max component initial, final = 0.0729043 4.64488e-07 Final line search alpha, max atom move = 1 4.64488e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 94.02 Neigh | 0.01011 | 0.01011 | 0.01011 | 0.0 | 0.81 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 1.27 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.04829 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1498923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498923 -9.2394252 -9.2394252 6.8747615 -1.6364365 0.10813426 22.152587 -9.2394252 0 1499000 -9.2396487 -9.2396487 1.0986657 1.5977337 1.3259702 0.37229328 -9.2396487 0 1499100 -9.2396515 -9.2396515 -0.13108504 -0.16208779 -0.013672771 -0.21749456 -9.2396515 0 1499200 -9.2396516 -9.2396516 0.012619097 0.026564051 -0.012337362 0.023630602 -9.2396516 0 1499300 -9.2396516 -9.2396516 0.017657115 0.019862479 0.02026644 0.012842426 -9.2396516 0 1499400 -9.2396516 -9.2396516 -0.004681172 -0.0031900253 -0.0004132107 -0.01044028 -9.2396516 0 1499500 -9.2396516 -9.2396516 -0.0022457751 0.0033322198 -0.011799539 0.0017299936 -9.2396516 0 1499600 -9.2396516 -9.2396516 0.00056663542 0.00055640972 0.00085586388 0.00028763268 -9.2396516 0 1499639 -9.2396516 -9.2396516 1.5036955e-05 -8.2368679e-05 6.3522282e-05 6.3957263e-05 -9.2396516 0 Loop time of 1.5735 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 = -9.23942518586 -9.23965164417 -9.23965164417 Force two-norm initial, final = 0.0602071 5.26204e-07 Force max component initial, final = 0.0588701 2.1897e-07 Final line search alpha, max atom move = 0.5 1.09485e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 94.35 Neigh | 0.0090065 | 0.0090065 | 0.0090065 | 0.0 | 0.57 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 1.24 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.05948 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1499639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499639 -9.2371899 -9.2371899 5.253041 -1.3705768 0.09213031 17.037569 -9.2371899 0 1499700 -9.237317 -9.237317 0.40849014 0.75777052 0.15529306 0.31240685 -9.237317 0 1499800 -9.2373226 -9.2373226 0.07107454 0.31567586 -0.23294929 0.13049704 -9.2373226 0 1499900 -9.2373243 -9.2373243 0.0020173165 0.076416001 -0.155595 0.085230951 -9.2373243 0 1500000 -9.2373255 -9.2373255 -0.17540492 -0.28851927 -0.55101302 0.31331753 -9.2373255 0 1500100 -9.2373258 -9.2373258 -0.0051662855 -0.0020079799 -0.011047939 -0.0024429375 -9.2373258 0 1500200 -9.2373258 -9.2373258 0.0018912762 0.0061862853 -0.0002429085 -0.00026954821 -9.2373258 0 1500300 -9.2373258 -9.2373258 8.2111033e-06 1.3326318e-06 6.6857431e-06 1.6614935e-05 -9.2373258 0 1500345 -9.2373258 -9.2373258 -9.6964912e-10 9.7654958e-07 -1.8374372e-07 -7.957148e-07 -9.2373258 0 Loop time of 1.47367 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23718990937 -9.23732580876 -9.23732580876 Force two-norm initial, final = 0.046329 3.49001e-08 Force max component initial, final = 0.0452917 6.53975e-09 Final line search alpha, max atom move = 0.5 3.26988e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3928 | 1.3928 | 1.3928 | 0.0 | 94.51 Neigh | 0.0049241 | 0.0049241 | 0.0049241 | 0.0 | 0.33 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 1.24 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.05 Other | | 0.05696 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1500345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500345 -9.2355986 -9.2355986 3.7192552 -1.0269568 0.064797952 12.119924 -9.2355986 0 1500400 -9.2356673 -9.2356673 -0.24611814 -0.68858467 -0.22579791 0.17602817 -9.2356673 0 1500500 -9.2356685 -9.2356685 -0.02023379 -0.039419991 0.049566671 -0.070848049 -9.2356685 0 1500600 -9.2356685 -9.2356685 -0.00028994427 -0.0011814333 0.0005595736 -0.00024797305 -9.2356685 0 1500601 -9.2356685 -9.2356685 0.00018731433 0.00011669188 0.00024767559 0.00019757551 -9.2356685 0 Loop time of 0.551851 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23559861058 -9.23566846223 -9.23566846223 Force two-norm initial, final = 0.0329688 1.07592e-06 Force max component initial, final = 0.0322271 6.58683e-07 Final line search alpha, max atom move = 1 6.58683e-07 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51919 | 0.51919 | 0.51919 | 0.0 | 94.08 Neigh | 0.003907 | 0.003907 | 0.003907 | 0.0 | 0.71 Comm | 0.0070229 | 0.0070229 | 0.0070229 | 0.0 | 1.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.05 Other | | 0.02142 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500601 -9.2346255 -9.2346255 2.2620718 -0.63906455 0.032236438 7.3930437 -9.2346255 0 1500700 -9.2346519 -9.2346519 0.0034355685 -0.010664304 0.0053489415 0.015622068 -9.2346519 0 1500800 -9.234652 -9.234652 -0.015771335 -0.037490762 0.013956054 -0.023779296 -9.234652 0 1500900 -9.234652 -9.234652 0.00022545811 0.00019378954 0.00036605567 0.00011652913 -9.234652 0 1500956 -9.234652 -9.234652 -1.9469942e-08 -6.3175004e-07 2.6024078e-06 -2.0290676e-06 -9.234652 0 Loop time of 0.749018 on 1 procs for 355 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23462554799 -9.23465196916 -9.23465196916 Force two-norm initial, final = 0.0201138 5.65545e-08 Force max component initial, final = 0.0196618 1.48128e-08 Final line search alpha, max atom move = 0.5 7.40639e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70703 | 0.70703 | 0.70703 | 0.0 | 94.39 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 0.42 Comm | 0.009223 | 0.009223 | 0.009223 | 0.0 | 1.23 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.04 Other | | 0.02922 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 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 : 1500956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500956 -9.2342547 -9.2342547 0.8660957 -0.23304665 -0.0031296635 2.8344634 -9.2342547 0 1501000 -9.2342583 -9.2342583 -0.092394155 -0.1648163 -0.16461297 0.052246806 -9.2342583 0 1501100 -9.2342586 -9.2342586 0.043271548 0.042458335 0.033714513 0.053641797 -9.2342586 0 1501200 -9.2342587 -9.2342587 -0.0041308812 -0.00038502209 -0.0044478489 -0.0075597726 -9.2342587 0 1501300 -9.2342587 -9.2342587 0.00087251353 -0.0030649938 -0.0017437286 0.0074262629 -9.2342587 0 1501400 -9.2342587 -9.2342587 0.000211618 -0.0015642807 -0.0014582977 0.0036574324 -9.2342587 0 1501500 -9.2342587 -9.2342587 1.6853951e-05 -2.6455322e-06 -1.7326726e-06 5.4940058e-05 -9.2342587 0 1501600 -9.2342587 -9.2342587 2.5786349e-08 -1.3284694e-07 -1.2513737e-07 3.3534335e-07 -9.2342587 0 1501662 -9.2342587 -9.2342587 1.2023782e-10 -8.5585757e-08 8.6439118e-08 -4.9264715e-10 -9.2342587 0 Loop time of 1.58295 on 1 procs for 706 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23425470863 -9.23425866213 -9.23425866213 Force two-norm initial, final = 0.00770903 3.70836e-10 Force max component initial, final = 0.00753913 2.29921e-10 Final line search alpha, max atom move = 0.5 1.1496e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.504 | 1.504 | 1.504 | 0.0 | 95.02 Neigh | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.07 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 1.16 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.05869 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501662 -9.2344802 -9.2344802 -0.48385908 0.17047038 -0.038630113 -1.5834175 -9.2344802 0 1501700 -9.2344814 -9.2344814 0.0096921843 -0.16698819 0.028729808 0.16733494 -9.2344814 0 1501800 -9.2344815 -9.2344815 2.7734322e-05 -0.0011389844 0.0020208896 -0.00079870214 -9.2344815 0 1501900 -9.2344815 -9.2344815 -8.8995621e-05 -0.0069807018 0.0040234834 0.0026902316 -9.2344815 0 1501989 -9.2344815 -9.2344815 -1.0423572e-05 0.00017745894 -7.8963328e-05 -0.00012976633 -9.2344815 0 Loop time of 0.796185 on 1 procs for 327 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23448023319 -9.23448148922 -9.23448148922 Force two-norm initial, final = 0.00431761 7.68301e-07 Force max component initial, final = 0.00421177 4.72015e-07 Final line search alpha, max atom move = 1 4.72015e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76095 | 0.76095 | 0.76095 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082009 | 0.0082009 | 0.0082009 | 0.0 | 1.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.04 Other | | 0.02666 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501989 -9.2353065 -9.2353065 -1.8033905 0.55325806 -0.073161214 -5.8902682 -9.2353065 0 1502000 -9.2353205 -9.2353205 -0.50198016 -0.34043059 -1.147538 -0.017971916 -9.2353205 0 1502100 -9.2353238 -9.2353238 -0.016037532 -0.053462577 0.12621903 -0.12086905 -9.2353238 0 1502200 -9.2353242 -9.2353242 0.00062135006 -0.032352026 0.019567647 0.01464843 -9.2353242 0 1502300 -9.2353242 -9.2353242 0.0060866639 0.0084083159 0.034199508 -0.024347833 -9.2353242 0 1502400 -9.2353242 -9.2353242 -0.0157784 -0.018642118 -0.019331668 -0.0093614151 -9.2353242 0 1502500 -9.2353242 -9.2353242 -0.0002621012 -0.00067229937 -0.000355809 0.00024180478 -9.2353242 0 1502600 -9.2353242 -9.2353242 -2.0250392e-05 -0.00012835544 -6.6533461e-05 0.00013413773 -9.2353242 0 1502699 -9.2353242 -9.2353242 3.566377e-09 -1.2672522e-08 2.3115194e-08 2.5645842e-10 -9.2353242 0 Loop time of 1.77373 on 1 procs for 710 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 = -9.23530649525 -9.23532420711 -9.23532420711 Force two-norm initial, final = 0.016037 2.10291e-09 Force max component initial, final = 0.0156673 3.43253e-10 Final line search alpha, max atom move = 0.5 1.71627e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6913 | 1.6913 | 1.6913 | 0.0 | 95.35 Neigh | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.09 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 1.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Other | | 0.06096 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502699 -9.236748 -9.236748 -3.1067813 0.8973374 -0.10494568 -10.112736 -9.236748 0 1502700 -9.2367505 -9.2367505 1.3821452 2.2943524 1.9075186 -0.055435455 -9.2367505 0 1502800 -9.2368011 -9.2368011 0.011948895 0.057237279 0.02761032 -0.049000914 -9.2368011 0 1502900 -9.2368012 -9.2368012 0.042746709 0.043093196 0.0031758515 0.081971079 -9.2368012 0 1503000 -9.2368013 -9.2368013 -0.013532326 -0.01670559 -0.020821914 -0.003069472 -9.2368013 0 1503100 -9.2368013 -9.2368013 0.0087110918 -0.0015481885 0.0075251382 0.020156326 -9.2368013 0 1503200 -9.2368013 -9.2368013 -8.0610567e-05 -3.5901861e-06 -0.0013343172 0.0010960757 -9.2368013 0 1503300 -9.2368013 -9.2368013 -0.00030046204 -0.0003358667 -0.00033470311 -0.00023081632 -9.2368013 0 1503400 -9.2368013 -9.2368013 -3.5127254e-05 -4.1315017e-05 -8.7517905e-07 -6.3191566e-05 -9.2368013 0 1503405 -9.2368013 -9.2368013 -5.2109934e-08 -7.1195929e-08 -3.8336955e-08 -4.6796919e-08 -9.2368013 0 Loop time of 1.58494 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23674801776 -9.23680126465 -9.23680126465 Force two-norm initial, final = 0.0275199 1.62568e-08 Force max component initial, final = 0.0268959 3.571e-09 Final line search alpha, max atom move = 0.5 1.7855e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 94.20 Neigh | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.14 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 1.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.07137 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1503405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503405 -9.2388291 -9.2388291 -4.4065293 1.1849106 -0.13191946 -14.272579 -9.2388291 0 1503500 -9.2389331 -9.2389331 -0.26540371 -0.36319399 -0.7258052 0.29278808 -9.2389331 0 1503600 -9.238937 -9.238937 0.023579368 -0.14183417 0.00644975 0.20612252 -9.238937 0 1503700 -9.2389373 -9.2389373 0.0047370576 0.0043561064 0.059222692 -0.049367626 -9.2389373 0 1503800 -9.2389373 -9.2389373 0.0028109781 0.0036413773 0.0044437532 0.0003478039 -9.2389373 0 1503900 -9.2389373 -9.2389373 0.0056834708 0.0044301175 0.0052127465 0.0074075484 -9.2389373 0 1504000 -9.2389373 -9.2389373 0.0034173069 0.0017111686 -0.0004847808 0.0090255328 -9.2389373 0 1504100 -9.2389373 -9.2389373 8.6446982e-05 -0.00097297707 -0.00038913027 0.0016214483 -9.2389373 0 1504200 -9.2389373 -9.2389373 2.9460443e-05 6.2952263e-05 1.5002761e-05 1.0426306e-05 -9.2389373 0 1504300 -9.2389373 -9.2389373 4.2255895e-06 5.4873698e-06 -2.4065163e-06 9.5959151e-06 -9.2389373 0 1504400 -9.2389373 -9.2389373 6.8162376e-08 1.2211075e-07 4.2619845e-08 3.9756534e-08 -9.2389373 0 1504468 -9.2389373 -9.2389373 -4.7108662e-10 -5.0984398e-10 -1.8247156e-10 -7.2094431e-10 -9.2389373 0 Loop time of 3.08952 on 1 procs for 1063 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23882906112 -9.23893729567 -9.23893729567 Force two-norm initial, final = 0.0388209 3.57134e-11 Force max component initial, final = 0.0379532 7.19877e-12 Final line search alpha, max atom move = 0.5 3.59938e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9515 | 2.9515 | 2.9515 | 0.0 | 95.53 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.67 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 0.97 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.03 Other | | 0.08616 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 1504468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504468 -9.2415826 -9.2415826 -5.7120301 1.3948052 -0.15014285 -18.380753 -9.2415826 0 1504500 -9.2417539 -9.2417539 0.17911282 0.83167594 -0.41690629 0.12256883 -9.2417539 0 1504600 -9.2417637 -9.2417637 -0.16365455 -0.19697643 -0.26360042 -0.030386804 -9.2417637 0 1504700 -9.2417647 -9.2417647 -0.035339977 -0.20537075 -0.069743328 0.16909415 -9.2417647 0 1504800 -9.2417655 -9.2417655 0.0040835372 0.060932575 -0.04387245 -0.0048095137 -9.2417655 0 1504900 -9.2417659 -9.2417659 0.005302528 -0.082754544 0.065577216 0.033084912 -9.2417659 0 1505000 -9.2417659 -9.2417659 -0.0016479816 0.00063602754 -0.0063336168 0.00075364438 -9.2417659 0 1505100 -9.2417659 -9.2417659 -0.0028998386 0.0010640234 -0.0039523472 -0.0058111921 -9.2417659 0 1505200 -9.2417659 -9.2417659 -0.00017264323 -0.00079434651 -0.00072114336 0.00099756017 -9.2417659 0 1505233 -9.2417659 -9.2417659 -4.5784618e-05 -6.2765329e-05 -6.5532178e-05 -9.0563471e-06 -9.2417659 0 Loop time of 1.66619 on 1 procs for 765 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24158256464 -9.24176588514 -9.24176588514 Force two-norm initial, final = 0.0499666 3.17809e-07 Force max component initial, final = 0.0488661 1.74173e-07 Final line search alpha, max atom move = 0.5 8.70864e-08 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 93.88 Neigh | 0.0056479 | 0.0056479 | 0.0056479 | 0.0 | 0.34 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 1.19 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.07564 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1505233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505233 -9.2450544 -9.2450544 -6.4098829 2.3206654 -0.058523367 -21.491791 -9.2450544 0 1505300 -9.2453044 -9.2453044 0.58732648 0.2854815 1.3058004 0.1706975 -9.2453044 0 1505400 -9.2453263 -9.2453263 0.079536613 -0.0078414057 0.41582091 -0.16936967 -9.2453263 0 1505500 -9.2453267 -9.2453267 0.095721618 0.055100688 0.066477013 0.16558715 -9.2453267 0 1505600 -9.2453269 -9.2453269 -0.0054185818 0.0038983852 0.0079114726 -0.028065603 -9.2453269 0 1505700 -9.2453269 -9.2453269 0.0079259353 0.012251449 0.0073025526 0.0042238041 -9.2453269 0 1505800 -9.2453269 -9.2453269 -0.00031825484 -0.0024426604 0.0011051613 0.00038273462 -9.2453269 0 1505900 -9.2453269 -9.2453269 -0.00053982366 0.0005662904 -0.00040823591 -0.0017775255 -9.2453269 0 1505945 -9.2453269 -9.2453269 -1.4792882e-05 -1.5978954e-05 -1.3057949e-05 -1.5341743e-05 -9.2453269 0 Loop time of 1.56292 on 1 procs for 712 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24505435324 -9.24532690203 -9.24532690203 Force two-norm initial, final = 0.0586587 2.34011e-07 Force max component initial, final = 0.0571196 6.22261e-08 Final line search alpha, max atom move = 0.5 3.1113e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 94.51 Neigh | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 0.44 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 1.21 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.0592 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1505945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505945 -9.2493065 -9.2493065 -7.7560239 2.2809277 -0.040144353 -25.508855 -9.2493065 0 1506000 -9.2496746 -9.2496746 -3.2893638 -5.0280147 -3.6678655 -1.1722111 -9.2496746 0 1506100 -9.2496876 -9.2496876 -0.0073357036 0.041534034 -0.068288422 0.004747277 -9.2496876 0 1506200 -9.2496878 -9.2496878 0.011638809 0.0053442516 0.040854218 -0.011282043 -9.2496878 0 1506300 -9.2496879 -9.2496879 -0.016344444 -0.017733187 -0.019464026 -0.011836121 -9.2496879 0 1506400 -9.2496879 -9.2496879 0.00089954305 0.0010035474 0.00058386709 0.0011112147 -9.2496879 0 1506465 -9.2496879 -9.2496879 -0.00018915954 0.00015300891 4.7489519e-05 -0.00076797705 -9.2496879 0 Loop time of 1.14703 on 1 procs for 520 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24930651398 -9.24968793611 -9.24968793611 Force two-norm initial, final = 0.0694833 2.20083e-06 Force max component initial, final = 0.0677706 2.04035e-06 Final line search alpha, max atom move = 1 2.04035e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 94.24 Neigh | 0.0080023 | 0.0080023 | 0.0080023 | 0.0 | 0.70 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 1.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.04 Other | | 0.04323 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1506465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506465 -9.2543545 -9.2543545 -9.0587104 2.0969112 -0.01231601 -29.260726 -9.2543545 0 1506500 -9.254822 -9.254822 -1.0163749 -0.53931257 -1.9084967 -0.60131532 -9.254822 0 1506600 -9.2548663 -9.2548663 -0.30778781 0.46512389 -0.75305755 -0.63542976 -9.2548663 0 1506700 -9.2548666 -9.2548666 -0.0057112003 -0.010572581 0.010277227 -0.016838247 -9.2548666 0 1506800 -9.2548667 -9.2548667 0.0038165747 0.013433311 -0.028154539 0.026170953 -9.2548667 0 1506900 -9.2548667 -9.2548667 0.00050522234 0.0010105424 0.0010950806 -0.00058995592 -9.2548667 0 1507000 -9.2548667 -9.2548667 0.00051884499 0.00059408672 0.0010080796 -4.5631336e-05 -9.2548667 0 1507100 -9.2548667 -9.2548667 2.0007668e-05 -2.4770835e-05 9.2979803e-05 -8.1859625e-06 -9.2548667 0 1507169 -9.2548667 -9.2548667 2.7191929e-07 -6.1160949e-07 1.2604651e-06 1.6690225e-07 -9.2548667 0 Loop time of 1.63693 on 1 procs for 704 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 = -9.25435448721 -9.25486672273 -9.25486672273 Force two-norm initial, final = 0.0795825 1.43084e-08 Force max component initial, final = 0.0777061 3.34595e-09 Final line search alpha, max atom move = 0.5 1.67298e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 93.71 Neigh | 0.024664 | 0.024664 | 0.024664 | 0.0 | 1.51 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 1.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.05816 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1507169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507169 -9.2602076 -9.2602076 -11.228993 0.499789 0.17971106 -34.36648 -9.2602076 0 1507200 -9.2608478 -9.2608478 -0.22342611 -0.26054238 -0.4597832 0.05004726 -9.2608478 0 1507300 -9.2608967 -9.2608967 -0.013498111 -0.039455484 0.0292499 -0.030288751 -9.2608967 0 1507400 -9.2608968 -9.2608968 0.065142508 0.077632473 -0.032228007 0.15002306 -9.2608968 0 1507500 -9.2608969 -9.2608969 -0.029038463 -0.10315003 -0.024896529 0.040931165 -9.2608969 0 1507600 -9.2608969 -9.2608969 -0.00032176596 0.0075850827 -0.0064399018 -0.0021104788 -9.2608969 0 1507700 -9.2608969 -9.2608969 -0.00050048996 -0.0021174319 0.0028285626 -0.0022126006 -9.2608969 0 1507800 -9.2608969 -9.2608969 0.0010708935 -0.0022112567 0.004005889 0.0014180483 -9.2608969 0 1507862 -9.2608969 -9.2608969 9.0092387e-05 0.00028330317 0.00076216765 -0.00077519366 -9.2608969 0 Loop time of 1.50427 on 1 procs for 693 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26020759029 -9.26089692997 -9.26089692997 Force two-norm initial, final = 0.0930897 3.37363e-06 Force max component initial, final = 0.0912216 2.05768e-06 Final line search alpha, max atom move = 1 2.05768e-06 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 94.32 Neigh | 0.011837 | 0.011837 | 0.011837 | 0.0 | 0.79 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 1.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.05467 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1507862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507862 -9.2669723 -9.2669723 -12.748998 -1.0768715 0.35552643 -37.525649 -9.2669723 0 1507900 -9.2677513 -9.2677513 3.7499452 2.6524882 5.815821 2.7815263 -9.2677513 0 1508000 -9.2677998 -9.2677998 -0.59043683 -0.758504 -0.71464983 -0.29815666 -9.2677998 0 1508100 -9.2678064 -9.2678064 0.029137194 -0.21721965 -0.058178417 0.36280965 -9.2678064 0 1508200 -9.2678067 -9.2678067 0.04858594 0.17638278 -0.075220599 0.044595644 -9.2678067 0 1508300 -9.267807 -9.267807 -0.034235027 -0.10240099 -0.047759645 0.047455553 -9.267807 0 1508400 -9.267807 -9.267807 0.0022867245 0.00042651251 -0.0062880361 0.012721697 -9.267807 0 1508500 -9.267807 -9.267807 0.025749589 0.024929707 0.0044464658 0.047872594 -9.267807 0 1508600 -9.267807 -9.267807 -0.0045584926 -5.7547992e-05 -0.0047477011 -0.0088702288 -9.267807 0 1508700 -9.267807 -9.267807 0.0015881025 -0.00052160359 0.0049119574 0.00037395381 -9.267807 0 1508800 -9.267807 -9.267807 0.0011585907 0.0018583374 -0.0012925795 0.0029100141 -9.267807 0 1508900 -9.267807 -9.267807 -0.0021912044 -0.0047687726 -0.000605299 -0.0011995415 -9.267807 0 1509000 -9.267807 -9.267807 1.8783464e-05 3.579092e-05 -0.00011518 0.00013573947 -9.267807 0 1509091 -9.267807 -9.267807 -1.5619437e-05 -2.491008e-05 -2.1161801e-05 -7.8643034e-07 -9.267807 0 Loop time of 2.59771 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26697228253 -9.26780700751 -9.26780700751 Force two-norm initial, final = 0.101683 9.51803e-08 Force max component initial, final = 0.0995495 6.60359e-08 Final line search alpha, max atom move = 1 6.60359e-08 Iterations, force evaluations = 1229 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4516 | 2.4516 | 2.4516 | 0.0 | 94.38 Neigh | 0.011481 | 0.011481 | 0.011481 | 0.0 | 0.44 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 1.24 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.101 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1509091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509091 -9.2744562 -9.2744562 -13.012287 -1.3274468 0.84046169 -38.549875 -9.2744562 0 1509100 -9.2751055 -9.2751055 -22.534685 -18.506533 -17.569809 -31.527714 -9.2751055 0 1509200 -9.2753759 -9.2753759 -0.10858263 -0.1349685 0.046920321 -0.23769972 -9.2753759 0 1509300 -9.2753801 -9.2753801 -0.020178259 0.00084424318 0.015571528 -0.076950549 -9.2753801 0 1509400 -9.2753803 -9.2753803 -0.0053357623 0.0047008042 -0.010195209 -0.010512882 -9.2753803 0 1509500 -9.2753803 -9.2753803 -9.2918325e-05 -0.00013146577 0.00015171341 -0.00029900261 -9.2753803 0 1509600 -9.2753803 -9.2753803 -3.7798187e-06 -1.0284116e-05 1.1523584e-06 -2.2076985e-06 -9.2753803 0 1509700 -9.2753803 -9.2753803 -3.0056737e-07 -1.3292897e-06 5.0809573e-07 -8.0508182e-08 -9.2753803 0 1509701 -9.2753803 -9.2753803 3.0284752e-07 2.6578678e-07 4.5660593e-07 1.8614984e-07 -9.2753803 0 Loop time of 1.29248 on 1 procs for 610 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27445620091 -9.27538030169 -9.27538030169 Force two-norm initial, final = 0.10458 1.78521e-09 Force max component initial, final = 0.102203 1.20984e-09 Final line search alpha, max atom move = 1 1.20984e-09 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 93.84 Neigh | 0.013423 | 0.013423 | 0.013423 | 0.0 | 1.04 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 1.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.04 Other | | 0.04892 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1509701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509701 -9.2822695 -9.2822695 -12.967832 -2.0643794 1.6250955 -38.464211 -9.2822695 0 1509800 -9.2831974 -9.2831974 -0.085338315 -0.38530666 0.9353725 -0.80608079 -9.2831974 0 1509900 -9.2832001 -9.2832001 -0.25683653 -0.62742703 -0.30294581 0.15986325 -9.2832001 0 1510000 -9.2832011 -9.2832011 -0.14348277 -0.18077382 -0.17665469 -0.073019785 -9.2832011 0 1510100 -9.2832035 -9.2832035 0.029615374 0.0034980352 -0.07645176 0.16179985 -9.2832035 0 1510200 -9.2832036 -9.2832036 0.0011520011 0.0057538904 0.0028230321 -0.0051209191 -9.2832036 0 1510300 -9.2832036 -9.2832036 -3.3875147e-05 -0.00062647359 -0.0015456006 0.0020704488 -9.2832036 0 1510400 -9.2832036 -9.2832036 -0.00015274954 -0.00011147288 -7.7895714e-05 -0.00026888003 -9.2832036 0 1510500 -9.2832036 -9.2832036 1.6055318e-05 5.0402102e-05 -4.1511416e-05 3.9275269e-05 -9.2832036 0 1510600 -9.2832036 -9.2832036 1.1133153e-05 1.6305159e-05 -1.8570994e-05 3.5665293e-05 -9.2832036 0 1510700 -9.2832036 -9.2832036 1.3937968e-05 5.0340342e-06 -2.9318576e-06 3.9711728e-05 -9.2832036 0 1510758 -9.2832036 -9.2832036 -5.4470112e-10 -5.6790225e-08 1.1518773e-08 4.3637348e-08 -9.2832036 0 Loop time of 2.31386 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28226954509 -9.28320359954 -9.28320359954 Force two-norm initial, final = 0.104514 1.93788e-08 Force max component initial, final = 0.101912 3.98524e-09 Final line search alpha, max atom move = 0.5 1.99262e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1853 | 2.1853 | 2.1853 | 0.0 | 94.45 Neigh | 0.0099838 | 0.0099838 | 0.0099838 | 0.0 | 0.43 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 1.24 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.04 Other | | 0.08872 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1510758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510758 -9.2898097 -9.2898097 -12.894904 -4.8005603 2.058191 -35.942344 -9.2898097 0 1510800 -9.2905893 -9.2905893 2.1387364 1.3196976 2.1980088 2.8985028 -9.2905893 0 1510900 -9.2906202 -9.2906202 0.15422144 -0.38155218 0.65168009 0.1925364 -9.2906202 0 1511000 -9.2906285 -9.2906285 -0.14190447 0.19197169 -0.87899523 0.26131014 -9.2906285 0 1511100 -9.2906322 -9.2906322 0.22638336 0.18411257 0.36520698 0.12983054 -9.2906322 0 1511200 -9.2906351 -9.2906351 0.03011517 0.017146436 0.042384936 0.030814139 -9.2906351 0 1511300 -9.2906351 -9.2906351 0.0022059151 -0.019946988 0.016774488 0.0097902459 -9.2906351 0 1511400 -9.2906351 -9.2906351 -0.00022923777 0.0016741228 -0.0028133405 0.00045150437 -9.2906351 0 1511464 -9.2906351 -9.2906351 -7.7411589e-07 3.5237105e-06 -3.7847811e-06 -2.061277e-06 -9.2906351 0 Loop time of 1.4966 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 = -9.28980965429 -9.29063514837 -9.29063514837 Force two-norm initial, final = 0.0984433 5.03622e-07 Force max component initial, final = 0.0951737 9.96434e-08 Final line search alpha, max atom move = 0.5 4.98217e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 93.99 Neigh | 0.012002 | 0.012002 | 0.012002 | 0.0 | 0.80 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 1.29 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.05793 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1511464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511464 -9.2962533 -9.2962533 -10.587506 -6.4744324 4.2211466 -29.509232 -9.2962533 0 1511500 -9.2967901 -9.2967901 -0.13996568 -0.19002735 0.41928639 -0.64915609 -9.2967901 0 1511600 -9.2968363 -9.2968363 0.16677844 0.21925952 0.20748167 0.073594134 -9.2968363 0 1511700 -9.2968388 -9.2968388 0.078885472 0.016969755 0.13601917 0.083667495 -9.2968388 0 1511800 -9.2968396 -9.2968396 0.077290599 0.11212301 -0.025612891 0.14536167 -9.2968396 0 1511900 -9.2968403 -9.2968403 -0.0087187043 0.003747677 -0.02606862 -0.0038351704 -9.2968403 0 1512000 -9.2968403 -9.2968403 0.0079304177 -0.0060615565 0.01756697 0.01228584 -9.2968403 0 1512100 -9.2968403 -9.2968403 1.051823e-05 0.0089844939 -0.002591186 -0.0063617531 -9.2968403 0 1512200 -9.2968403 -9.2968403 0.0016261754 0.0026295601 0.0034839513 -0.0012349852 -9.2968403 0 1512300 -9.2968403 -9.2968403 0.0013677675 0.0023361449 0.0029803495 -0.0012131919 -9.2968403 0 1512400 -9.2968403 -9.2968403 0.00034459877 0.0006390885 0.00077585247 -0.00038114465 -9.2968403 0 1512500 -9.2968403 -9.2968403 0.00016212254 0.0003673145 0.00043993036 -0.00032087724 -9.2968403 0 1512544 -9.2968403 -9.2968403 0.00022861644 0.00071564906 -0.00011985937 9.0059649e-05 -9.2968403 0 Loop time of 2.27137 on 1 procs for 1080 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 = -9.29625331393 -9.2968403499 -9.2968403499 Force two-norm initial, final = 0.0826143 2.01121e-06 Force max component initial, final = 0.0780962 1.89308e-06 Final line search alpha, max atom move = 1 1.89308e-06 Iterations, force evaluations = 1080 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1378 | 2.1378 | 2.1378 | 0.0 | 94.12 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.65 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 1.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.04 Other | | 0.08886 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1512544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512544 -9.3006582 -9.3006582 -7.1535917 -8.1777295 6.2256971 -19.508743 -9.3006582 0 1512600 -9.3008935 -9.3008935 0.20140194 0.16944891 0.39752284 0.037234067 -9.3008935 0 1512700 -9.3008983 -9.3008983 0.017186479 0.019248448 0.0067745211 0.025536469 -9.3008983 0 1512800 -9.3008983 -9.3008983 -0.016880536 -0.025585209 -0.016682039 -0.0083743599 -9.3008983 0 1512900 -9.3008983 -9.3008983 -0.00013164501 -0.0011177741 -0.0012266272 0.0019494663 -9.3008983 0 1513000 -9.3008983 -9.3008983 0.0014213638 0.00037383326 0.0013339345 0.0025563237 -9.3008983 0 1513100 -9.3008983 -9.3008983 -0.00011656463 3.7028187e-05 -0.00060243699 0.00021571492 -9.3008983 0 1513200 -9.3008983 -9.3008983 -0.00019132422 -0.00016687418 -0.00020509693 -0.00020200156 -9.3008983 0 1513250 -9.3008983 -9.3008983 1.819128e-07 -3.24833e-05 3.2954024e-05 7.5014497e-08 -9.3008983 0 Loop time of 1.59032 on 1 procs for 706 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 = -9.3006582284 -9.3008983296 -9.3008983296 Force two-norm initial, final = 0.0595027 3.31752e-07 Force max component initial, final = 0.0516062 8.71329e-08 Final line search alpha, max atom move = 0.5 4.35665e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 93.90 Neigh | 0.0044296 | 0.0044296 | 0.0044296 | 0.0 | 0.28 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 1.15 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.07329 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1513250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513250 -9.3023047 -9.3023047 -2.6581787 -9.1276042 8.1559851 -7.0029171 -9.3023047 0 1513300 -9.3023379 -9.3023379 0.48860485 0.14113179 -0.054521233 1.379204 -9.3023379 0 1513400 -9.3023393 -9.3023393 0.019746231 0.020349252 0.042297737 -0.0034082962 -9.3023393 0 1513500 -9.3023393 -9.3023393 -0.0058333125 0.011450217 0.016164925 -0.04511508 -9.3023393 0 1513600 -9.3023393 -9.3023393 -0.0035443767 -0.0021675383 -0.0045269158 -0.0039386761 -9.3023393 0 1513700 -9.3023393 -9.3023393 -0.00010170378 -0.00017967364 9.788999e-06 -0.00013522671 -9.3023393 0 1513800 -9.3023393 -9.3023393 -1.2274916e-06 -1.8430211e-06 -7.4006111e-07 -1.0993927e-06 -9.3023393 0 1513900 -9.3023393 -9.3023393 -5.5629323e-07 -2.4174937e-07 -8.1157236e-07 -6.1555797e-07 -9.3023393 0 1513961 -9.3023393 -9.3023393 -7.5410977e-11 1.6533156e-10 -1.0235487e-10 -2.8920962e-10 -9.3023393 0 Loop time of 1.45974 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 = -9.30230468538 -9.30233930438 -9.30233930438 Force two-norm initial, final = 0.0375366 2.48123e-12 Force max component initial, final = 0.0241387 7.64859e-13 Final line search alpha, max atom move = 0.5 3.82429e-13 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3821 | 1.3821 | 1.3821 | 0.0 | 94.68 Neigh | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.12 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 1.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.05705 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513961 -9.301372 -9.301372 1.7451883 -9.1468569 9.4675057 4.914916 -9.301372 0 1514000 -9.3013915 -9.3013915 0.013531442 -0.026739862 0.027643906 0.039690282 -9.3013915 0 1514100 -9.3013919 -9.3013919 0.015312912 0.012504955 0.012972559 0.020461223 -9.3013919 0 1514200 -9.3013919 -9.3013919 0.013923641 0.009532582 0.010425627 0.021812714 -9.3013919 0 1514267 -9.3013919 -9.3013919 -0.00069433796 -0.00092391138 -0.00097841511 -0.0001806874 -9.3013919 0 Loop time of 0.774072 on 1 procs for 306 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30137198712 -9.30139193221 -9.30139193221 Force two-norm initial, final = 0.0372787 4.23656e-06 Force max component initial, final = 0.0250352 2.58681e-06 Final line search alpha, max atom move = 1 2.58681e-06 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73843 | 0.73843 | 0.73843 | 0.0 | 95.39 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.23 Comm | 0.0080423 | 0.0080423 | 0.0080423 | 0.0 | 1.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.04 Other | | 0.02545 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1514267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514267 -9.3033718 -9.3033718 -4.0102127 -0.86226493 -1.066727 -10.101646 -9.3033718 0 1514300 -9.3034277 -9.3034277 0.61653763 0.46180789 1.0715304 0.3162746 -9.3034277 0 1514400 -9.3034321 -9.3034321 -0.29027959 -0.35775142 0.16011969 -0.67320704 -9.3034321 0 1514500 -9.3034339 -9.3034339 -0.0065758166 -0.059647053 0.11280319 -0.07288359 -9.3034339 0 1514600 -9.3034342 -9.3034342 0.046933852 -0.038255033 0.16156823 0.017488354 -9.3034342 0 1514700 -9.3034342 -9.3034342 0.0038243218 0.004240885 0.012236374 -0.0050042938 -9.3034342 0 1514800 -9.3034342 -9.3034342 0.0028898271 0.0086389342 0.0038524869 -0.0038219399 -9.3034342 0 1514900 -9.3034342 -9.3034342 0.00045234544 0.0013848402 -0.00061846844 0.00059066454 -9.3034342 0 1515000 -9.3034342 -9.3034342 -0.00053889973 0.00045097658 -0.0017634173 -0.00030425852 -9.3034342 0 1515091 -9.3034342 -9.3034342 -0.00059610004 -0.00035581291 -9.173209e-05 -0.0013407551 -9.3034342 0 Loop time of 1.88255 on 1 procs for 824 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30337177557 -9.3034342418 -9.3034342418 Force two-norm initial, final = 0.0276509 3.88497e-06 Force max component initial, final = 0.0267137 3.54573e-06 Final line search alpha, max atom move = 1 3.54573e-06 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 95.14 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 0.15 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 1.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.06682 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1515091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515091 -9.3011207 -9.3011207 4.6291434 -8.1730551 10.362643 11.697843 -9.3011207 0 1515100 -9.30118 -9.30118 0.678474 0.73668657 0.62716943 0.671566 -9.30118 0 1515200 -9.3012009 -9.3012009 -0.056977864 -0.13102904 -0.088433672 0.048529117 -9.3012009 0 1515300 -9.3012025 -9.3012025 -0.058272174 0.005803746 -0.011763456 -0.16885681 -9.3012025 0 1515400 -9.301203 -9.301203 0.17051848 0.12151127 0.21691779 0.17312638 -9.301203 0 1515500 -9.3012033 -9.3012033 -0.015014588 -0.016160043 -0.0091477805 -0.019735941 -9.3012033 0 1515600 -9.3012033 -9.3012033 0.002722878 0.0027963888 0.0010103512 0.004361894 -9.3012033 0 1515700 -9.3012033 -9.3012033 -0.0022901072 -0.0034799146 -0.002112941 -0.0012774659 -9.3012033 0 1515800 -9.3012033 -9.3012033 -0.00045721588 -0.0044510168 0.0014983576 0.0015810116 -9.3012033 0 1515900 -9.3012033 -9.3012033 -0.00029879211 -8.8044526e-05 -0.00025196975 -0.00055636205 -9.3012033 0 1516000 -9.3012033 -9.3012033 4.6296107e-07 1.168395e-06 9.7116838e-07 -7.5068021e-07 -9.3012033 0 1516031 -9.3012033 -9.3012033 1.0663451e-07 3.2870043e-07 -7.8458796e-07 7.7579106e-07 -9.3012033 0 Loop time of 2.0841 on 1 procs for 940 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30112068358 -9.30120331207 -9.30120331207 Force two-norm initial, final = 0.0471764 3.06436e-09 Force max component initial, final = 0.0309304 2.07444e-09 Final line search alpha, max atom move = 1 2.07444e-09 Iterations, force evaluations = 940 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9802 | 1.9802 | 1.9802 | 0.0 | 95.01 Neigh | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.09 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 1.15 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.07695 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516031 -9.2978835 -9.2978835 6.234539 -7.7667752 9.838145 16.632247 -9.2978835 0 1516100 -9.2980377 -9.2980377 0.020129145 -0.0548619 0.034734273 0.080515062 -9.2980377 0 1516200 -9.2980396 -9.2980396 0.057360076 0.08418425 0.069757945 0.018138031 -9.2980396 0 1516300 -9.2980397 -9.2980397 0.0011365601 0.013168245 -0.011961519 0.0022029537 -9.2980397 0 1516400 -9.2980397 -9.2980397 7.5262453e-05 0.0019560679 0.00026905594 -0.0019993365 -9.2980397 0 1516500 -9.2980397 -9.2980397 -0.0010141939 -0.0019295894 0.00043405575 -0.0015470479 -9.2980397 0 1516600 -9.2980397 -9.2980397 -0.0020184585 -0.0024484362 -0.0021268918 -0.0014800475 -9.2980397 0 1516700 -9.2980397 -9.2980397 -0.00016455409 0.00012055935 -0.00057001546 -4.4206152e-05 -9.2980397 0 1516736 -9.2980397 -9.2980397 -2.5512116e-06 -2.0724511e-05 -1.2376484e-05 2.544736e-05 -9.2980397 0 Loop time of 1.64412 on 1 procs for 705 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29788352563 -9.29803968019 -9.29803968019 Force two-norm initial, final = 0.0559972 1.93954e-07 Force max component initial, final = 0.0439843 6.72922e-08 Final line search alpha, max atom move = 1 6.72922e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 94.15 Neigh | 0.0048435 | 0.0048435 | 0.0048435 | 0.0 | 0.29 Comm | 0.034007 | 0.034007 | 0.034007 | 0.0 | 2.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.0565 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1516736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516736 -9.2944738 -9.2944738 6.7335889 -6.3408575 8.6276194 17.914005 -9.2944738 0 1516800 -9.2946469 -9.2946469 0.23738171 0.15895479 0.49394994 0.059240404 -9.2946469 0 1516900 -9.2946497 -9.2946497 0.0019131986 0.0033135874 0.012747984 -0.010321976 -9.2946497 0 1517000 -9.2946497 -9.2946497 0.00046397994 5.5274107e-05 -0.0073579383 0.008694604 -9.2946497 0 1517100 -9.2946497 -9.2946497 7.3359396e-05 -0.00010549906 2.7106682e-05 0.00029847057 -9.2946497 0 1517200 -9.2946497 -9.2946497 0.00019029338 9.3624932e-05 0.0001947576 0.00028249761 -9.2946497 0 1517300 -9.2946497 -9.2946497 -5.2287265e-05 -0.0001328356 -7.2128915e-05 4.810272e-05 -9.2946497 0 1517312 -9.2946497 -9.2946497 0.00019760512 8.6112524e-05 0.00014085994 0.00036584288 -9.2946497 0 Loop time of 1.23643 on 1 procs for 576 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 = -9.29447381603 -9.29464972339 -9.29464972339 Force two-norm initial, final = 0.0562518 1.08135e-06 Force max component initial, final = 0.0473839 9.6763e-07 Final line search alpha, max atom move = 1 9.6763e-07 Iterations, force evaluations = 576 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 94.78 Neigh | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 0.24 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 1.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.04 Other | | 0.04608 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517312 -9.291372 -9.291372 6.2168067 -4.9248645 7.0548777 16.520407 -9.291372 0 1517400 -9.2915253 -9.2915253 0.60033851 0.70611141 0.63388114 0.46102297 -9.2915253 0 1517500 -9.2915276 -9.2915276 -0.042503983 -0.11064415 -0.049061029 0.032193225 -9.2915276 0 1517600 -9.2915282 -9.2915282 -0.052863021 0.13059182 -0.081593528 -0.20758736 -9.2915282 0 1517700 -9.291529 -9.291529 -0.058586185 -0.041047744 -0.047890626 -0.086820186 -9.291529 0 1517800 -9.291529 -9.291529 -0.0091245211 0.0040929774 -0.0044534731 -0.027013068 -9.291529 0 1517900 -9.291529 -9.291529 -8.8905807e-05 0.0014011645 0.001276504 -0.002944386 -9.291529 0 1518000 -9.291529 -9.291529 0.00018554995 0.00036935024 0.00050492899 -0.00031762939 -9.291529 0 1518100 -9.291529 -9.291529 -0.0013085227 -0.00049610613 -0.0010950797 -0.0023343822 -9.291529 0 1518200 -9.291529 -9.291529 -0.00018843391 -0.00021123192 -0.00033078004 -2.3289764e-05 -9.291529 0 1518274 -9.291529 -9.291529 -0.00052984187 -0.00035011047 -0.00029827382 -0.00094114131 -9.291529 0 Loop time of 2.02465 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 = -9.29137203267 -9.29152904245 -9.29152904245 Force two-norm initial, final = 0.050263 2.81703e-06 Force max component initial, final = 0.0437078 2.48982e-06 Final line search alpha, max atom move = 1 2.48982e-06 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.916 | 1.916 | 1.916 | 0.0 | 94.63 Neigh | 0.0040574 | 0.0040574 | 0.0040574 | 0.0 | 0.20 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 1.23 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.07858 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518274 -9.2888733 -9.2888733 5.0495071 -3.5626354 5.3175094 13.393647 -9.2888733 0 1518300 -9.2889597 -9.2889597 0.26491145 -0.83357845 0.75376908 0.87454372 -9.2889597 0 1518400 -9.2889706 -9.2889706 0.060871929 0.066457031 0.049191518 0.066967238 -9.2889706 0 1518500 -9.2889707 -9.2889707 0.0024723066 0.035049939 -0.03637313 0.0087401112 -9.2889707 0 1518600 -9.2889707 -9.2889707 0.0010653962 0.018889292 -0.010364154 -0.0053289494 -9.2889707 0 1518700 -9.2889707 -9.2889707 0.00021027678 0.00025960034 0.00010156161 0.00026966839 -9.2889707 0 1518800 -9.2889707 -9.2889707 0.00052769609 0.00045859946 0.00063157123 0.00049291758 -9.2889707 0 1518900 -9.2889707 -9.2889707 1.7055731e-05 2.764309e-05 2.6799304e-05 -3.2752013e-06 -9.2889707 0 1518908 -9.2889707 -9.2889707 6.1826094e-06 9.033422e-07 6.4593031e-06 1.1185183e-05 -9.2889707 0 Loop time of 1.42721 on 1 procs for 634 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28887333263 -9.28897072162 -9.28897072162 Force two-norm initial, final = 0.0400827 3.45101e-08 Force max component initial, final = 0.0354442 2.9599e-08 Final line search alpha, max atom move = 1 2.9599e-08 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 94.80 Neigh | 0.0032141 | 0.0032141 | 0.0032141 | 0.0 | 0.23 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.18 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.05341 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518908 -9.2870885 -9.2870885 3.2629936 -2.8448877 3.268201 9.3656674 -9.2870885 0 1519000 -9.2871358 -9.2871358 -0.086652707 -0.035762538 -0.10825369 -0.11594189 -9.2871358 0 1519100 -9.2871361 -9.2871361 0.050960724 0.046011673 0.086217082 0.020653417 -9.2871361 0 1519200 -9.2871362 -9.2871362 -0.010218497 -0.011022201 -0.045761646 0.026128356 -9.2871362 0 1519300 -9.2871362 -9.2871362 -0.0099070429 0.029832819 -0.026862124 -0.032691824 -9.2871362 0 1519400 -9.2871362 -9.2871362 -0.0027341493 -0.0016829954 -0.0032194324 -0.00330002 -9.2871362 0 1519500 -9.2871362 -9.2871362 -6.738984e-05 -0.00043339682 -0.00030365043 0.00053487773 -9.2871362 0 1519565 -9.2871362 -9.2871362 -0.000178467 -0.00066629769 -2.241977e-05 0.00015331644 -9.2871362 0 Loop time of 1.59147 on 1 procs for 657 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28708847294 -9.28713623937 -9.28713623937 Force two-norm initial, final = 0.0278669 1.99941e-06 Force max component initial, final = 0.0247893 1.76387e-06 Final line search alpha, max atom move = 1 1.76387e-06 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 93.65 Neigh | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.09 Comm | 0.045623 | 0.045623 | 0.045623 | 0.0 | 2.87 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.04 Other | | 0.05326 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519565 -9.286079 -9.286079 1.9601814 -1.1927651 1.9257144 5.147595 -9.286079 0 1519600 -9.2860922 -9.2860922 0.056682073 -0.050980073 0.098026052 0.12300024 -9.2860922 0 1519700 -9.2860931 -9.2860931 -0.068361056 0.036419425 -0.053836269 -0.18766632 -9.2860931 0 1519800 -9.2860933 -9.2860933 -0.060089397 -0.038665173 -0.083850641 -0.057752377 -9.2860933 0 1519900 -9.2860934 -9.2860934 0.0013245143 -0.0029262 0.014608452 -0.0077087097 -9.2860934 0 1520000 -9.2860934 -9.2860934 0.00065540934 0.00061528791 0.00046081653 0.00089012357 -9.2860934 0 1520098 -9.2860934 -9.2860934 2.0179156e-05 0.00014005246 0.00048618897 -0.00056570396 -9.2860934 0 Loop time of 1.36224 on 1 procs for 533 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28607900499 -9.28609344075 -9.28609344075 Force two-norm initial, final = 0.0151878 2.01361e-06 Force max component initial, final = 0.0136264 1.49749e-06 Final line search alpha, max atom move = 1 1.49749e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 95.55 Neigh | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.13 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 1.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.04 Other | | 0.04437 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520098 -9.2858872 -9.2858872 -0.020130857 -0.57097485 -0.068675798 0.57925807 -9.2858872 0 1520100 -9.2858872 -9.2858872 -0.094747517 -0.034253701 -0.17984942 -0.070139426 -9.2858872 0 1520200 -9.2858873 -9.2858873 0.0053077661 -0.0014357053 0.0066035235 0.01075548 -9.2858873 0 1520300 -9.2858873 -9.2858873 0.001148402 0.0031792474 -0.0020826947 0.0023486534 -9.2858873 0 1520400 -9.2858873 -9.2858873 -0.0018116701 -1.9045875e-05 -0.0032173561 -0.0021986083 -9.2858873 0 1520456 -9.2858873 -9.2858873 2.1229151e-06 -5.6206936e-05 -4.1553414e-05 0.0001041291 -9.2858873 0 Loop time of 0.739235 on 1 procs for 358 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 = -9.28588716784 -9.28588733504 -9.28588733504 Force two-norm initial, final = 0.00218153 6.45693e-07 Force max component initial, final = 0.00153349 2.75662e-07 Final line search alpha, max atom move = 0.5 1.37831e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70094 | 0.70094 | 0.70094 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090814 | 0.0090814 | 0.0090814 | 0.0 | 1.23 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Other | | 0.02882 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520456 -9.2865258 -9.2865258 -1.666515 1.0267638 -1.5962811 -4.4300276 -9.2865258 0 1520500 -9.2865348 -9.2865348 0.092488675 0.01697472 0.032301639 0.22818966 -9.2865348 0 1520600 -9.2865352 -9.2865352 -0.013393555 -0.035775357 -0.0069173409 0.0025120318 -9.2865352 0 1520700 -9.2865352 -9.2865352 -0.0022451673 -0.014088034 0.008371953 -0.0010194207 -9.2865352 0 1520800 -9.2865353 -9.2865353 -0.0044512721 0.0045854197 -0.01243767 -0.0055015662 -9.2865353 0 1520900 -9.2865353 -9.2865353 6.6415363e-06 0.00025311262 -0.00028056266 4.7374648e-05 -9.2865353 0 1520901 -9.2865353 -9.2865353 3.3672891e-06 -0.00096947737 0.00021345708 0.00076612216 -9.2865353 0 Loop time of 0.92743 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28652575893 -9.28653526531 -9.28653526531 Force two-norm initial, final = 0.0129629 3.59117e-06 Force max component initial, final = 0.0117278 2.56633e-06 Final line search alpha, max atom move = 1 2.56633e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87908 | 0.87908 | 0.87908 | 0.0 | 94.79 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 1.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.03581 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520901 -9.2879973 -9.2879973 -1.9889404 3.1907507 -2.2327894 -6.9247825 -9.2879973 0 1521000 -9.2880276 -9.2880276 -0.078815687 -0.40563166 0.091998944 0.077185659 -9.2880276 0 1521100 -9.2880287 -9.2880287 0.10282966 0.17077018 -0.087695789 0.22541459 -9.2880287 0 1521200 -9.2880289 -9.2880289 0.020261236 0.095344305 -0.067812079 0.033251481 -9.2880289 0 1521300 -9.288029 -9.288029 0.0093259094 0.0073900372 0.003709066 0.016878625 -9.288029 0 1521400 -9.2880291 -9.2880291 0.0049117998 0.0067498246 0.0020511331 0.0059344418 -9.2880291 0 1521500 -9.2880291 -9.2880291 0.0050365985 0.0026280651 0.0076377871 0.0048439432 -9.2880291 0 1521566 -9.2880291 -9.2880291 -0.00037913393 -0.00035869977 -0.00023080069 -0.00054790132 -9.2880291 0 Loop time of 1.43005 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 = -9.28799734951 -9.28802905254 -9.28802905254 Force two-norm initial, final = 0.0215055 2.06081e-06 Force max component initial, final = 0.0183311 1.45043e-06 Final line search alpha, max atom move = 1 1.45043e-06 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 94.75 Neigh | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.11 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 1.22 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.05543 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521566 -9.2902205 -9.2902205 -3.9957476 3.5430235 -4.0960455 -11.434221 -9.2902205 0 1521600 -9.2902931 -9.2902931 -1.6216985 -1.6793506 -1.8494335 -1.3363113 -9.2902931 0 1521700 -9.2902982 -9.2902982 0.048975714 0.098283906 0.068820803 -0.020177568 -9.2902982 0 1521800 -9.2902983 -9.2902983 -0.0046057054 -0.010627577 -0.013261697 0.010072158 -9.2902983 0 1521900 -9.2902983 -9.2902983 -0.0011322723 0.0059349792 -0.0012697163 -0.0080620797 -9.2902983 0 1522000 -9.2902983 -9.2902983 -5.1972897e-05 6.0410441e-06 9.5846762e-06 -0.00017154441 -9.2902983 0 1522059 -9.2902983 -9.2902983 -6.411085e-05 -0.00020656135 7.4797649e-05 -6.0568846e-05 -9.2902983 0 Loop time of 1.01045 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29022045059 -9.29029829681 -9.29029829681 Force two-norm initial, final = 0.0341715 6.35743e-07 Force max component initial, final = 0.0302656 5.46631e-07 Final line search alpha, max atom move = 1 5.46631e-07 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95353 | 0.95353 | 0.95353 | 0.0 | 94.37 Neigh | 0.0044692 | 0.0044692 | 0.0044692 | 0.0 | 0.44 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 1.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.0393 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1522059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522059 -9.2930738 -9.2930738 -5.3957583 4.600928 -6.3465737 -14.441629 -9.2930738 0 1522100 -9.2931949 -9.2931949 0.22021055 -0.29658816 0.4239506 0.53326921 -9.2931949 0 1522200 -9.2932002 -9.2932002 -0.046706853 -0.089994989 -0.069736615 0.019611044 -9.2932002 0 1522300 -9.2932003 -9.2932003 -0.015567346 0.017531599 -0.11777536 0.053541722 -9.2932003 0 1522400 -9.2932004 -9.2932004 0.04218086 0.09084214 -0.0048379131 0.040538352 -9.2932004 0 1522500 -9.2932004 -9.2932004 -0.023149341 -0.021000055 -0.0089677981 -0.039480168 -9.2932004 0 1522600 -9.2932004 -9.2932004 -0.00048755063 0.0025855385 0.0011568937 -0.0052050841 -9.2932004 0 1522631 -9.2932004 -9.2932004 0.00035805498 0.00089773322 0.00090240716 -0.00072597546 -9.2932004 0 Loop time of 1.21183 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 = -9.29307382884 -9.29320040394 -9.29320040394 Force two-norm initial, final = 0.0443311 3.90879e-06 Force max component initial, final = 0.03822 2.3879e-06 Final line search alpha, max atom move = 1 2.3879e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 94.64 Neigh | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 0.22 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 1.24 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.04 Other | | 0.04679 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1522631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522631 -9.2963463 -9.2963463 -6.6503536 4.3157749 -7.324343 -16.942493 -9.2963463 0 1522700 -9.2965123 -9.2965123 -0.19947981 -0.28498632 0.028973098 -0.34242621 -9.2965123 0 1522800 -9.2965144 -9.2965144 0.019009464 -0.048737068 0.088611785 0.017153674 -9.2965144 0 1522900 -9.2965144 -9.2965144 0.00081098396 -0.00079998857 0.00091831553 0.0023146249 -9.2965144 0 1523000 -9.2965144 -9.2965144 -0.00049486817 -0.0015109405 0.00029680709 -0.00027047109 -9.2965144 0 1523100 -9.2965144 -9.2965144 -0.00076318613 -0.0014738962 0.0004237957 -0.0012394578 -9.2965144 0 1523112 -9.2965144 -9.2965144 -0.00010713474 5.6055022e-05 -0.00024606052 -0.00013139873 -9.2965144 0 Loop time of 1.17118 on 1 procs for 481 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29634631079 -9.29651441863 -9.29651441863 Force two-norm initial, final = 0.0510978 1.32057e-06 Force max component initial, final = 0.0448293 6.50956e-07 Final line search alpha, max atom move = 1 6.50956e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 94.80 Neigh | 0.007972 | 0.007972 | 0.007972 | 0.0 | 0.68 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 1.11 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.04 Other | | 0.03944 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1523112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523112 -9.2996276 -9.2996276 -5.894375 6.6505581 -8.5647721 -15.768911 -9.2996276 0 1523200 -9.299779 -9.299779 0.25752969 0.024834503 -0.28333943 1.031094 -9.299779 0 1523300 -9.2997831 -9.2997831 0.063363657 0.16497663 0.063312448 -0.038198106 -9.2997831 0 1523400 -9.2997835 -9.2997835 -0.022661396 0.032240183 0.0034546092 -0.10367898 -9.2997835 0 1523500 -9.2997836 -9.2997836 -0.024352995 -0.017921251 -0.021009856 -0.03412788 -9.2997836 0 1523600 -9.2997836 -9.2997836 -0.0050782084 0.0060616042 -0.030869109 0.0095728797 -9.2997836 0 1523700 -9.2997836 -9.2997836 0.018585475 0.012751434 0.028888053 0.014116937 -9.2997836 0 1523800 -9.2997836 -9.2997836 -0.00055048014 0.0085110416 -0.012751554 0.0025890716 -9.2997836 0 1523900 -9.2997836 -9.2997836 0.00413689 0.0033724577 0.0038995022 0.0051387102 -9.2997836 0 1524000 -9.2997836 -9.2997836 6.2284507e-06 3.7994636e-05 -2.3549998e-05 4.2407137e-06 -9.2997836 0 1524010 -9.2997836 -9.2997836 1.1283247e-07 -2.9095703e-06 2.8745388e-06 3.735289e-07 -9.2997836 0 Loop time of 1.98965 on 1 procs for 898 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29962758907 -9.29978357945 -9.29978357945 Force two-norm initial, final = 0.0515072 2.08494e-08 Force max component initial, final = 0.0417136 7.69355e-09 Final line search alpha, max atom move = 0.5 3.84677e-09 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 94.68 Neigh | 0.0052116 | 0.0052116 | 0.0052116 | 0.0 | 0.26 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 1.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.07563 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1524010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524010 -9.3022243 -9.3022243 -4.9055166 7.1827677 -9.4358501 -12.463467 -9.3022243 0 1524100 -9.3023228 -9.3023228 0.25344798 0.29022037 0.20347475 0.26664883 -9.3023228 0 1524200 -9.3023243 -9.3023243 -0.056201506 -0.1283471 0.061623764 -0.10188118 -9.3023243 0 1524300 -9.3023243 -9.3023243 -0.0011609882 0.0075379457 -0.025550062 0.014529152 -9.3023243 0 1524400 -9.3023243 -9.3023243 -0.0081657509 0.0072766865 -0.020575959 -0.01119798 -9.3023243 0 1524500 -9.3023243 -9.3023243 -0.011804029 -0.0074922863 0.0029523352 -0.030872136 -9.3023243 0 1524600 -9.3023243 -9.3023243 -0.010581011 -0.014520826 -0.017592852 0.00037064536 -9.3023243 0 1524700 -9.3023244 -9.3023244 -0.0068971903 -0.0018185855 -0.0011370115 -0.017735974 -9.3023244 0 1524800 -9.3023244 -9.3023244 -0.0014769633 0.0012511995 -0.0026254954 -0.003056594 -9.3023244 0 1524900 -9.3023244 -9.3023244 -2.5409017e-05 4.0193691e-05 -0.00011941891 2.998166e-06 -9.3023244 0 1525000 -9.3023244 -9.3023244 2.8092526e-06 3.4521639e-06 1.78616e-06 3.1894339e-06 -9.3023244 0 1525066 -9.3023244 -9.3023244 -4.5223491e-08 -1.2917855e-07 3.723875e-07 -3.7887943e-07 -9.3023244 0 Loop time of 2.42602 on 1 procs for 1056 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30222427163 -9.30232435162 -9.30232435162 Force two-norm initial, final = 0.0461232 2.14781e-09 Force max component initial, final = 0.0329625 1.00207e-09 Final line search alpha, max atom move = 0.5 5.01037e-10 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 94.97 Neigh | 0.0035598 | 0.0035598 | 0.0035598 | 0.0 | 0.15 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 1.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.04 Other | | 0.08963 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525066 -9.3033211 -9.3033211 -1.5140579 9.4229835 -9.0925282 -4.872629 -9.3033211 0 1525100 -9.3033409 -9.3033409 0.0029724809 0.009891694 0.0059415869 -0.0069158383 -9.3033409 0 1525200 -9.3033417 -9.3033417 -0.0054110676 -0.0084792845 0.032675606 -0.040429524 -9.3033417 0 1525300 -9.3033417 -9.3033417 -5.4730025e-05 0.00028013611 -0.00047183602 2.7509834e-05 -9.3033417 0 1525400 -9.3033417 -9.3033417 1.6449929e-06 -4.7187421e-06 2.6913223e-10 9.6534515e-06 -9.3033417 0 1525412 -9.3033417 -9.3033417 -5.9707775e-07 -2.5699906e-05 -2.6327115e-05 5.0235788e-05 -9.3033417 0 Loop time of 1.16308 on 1 procs for 346 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3033211379 -9.3033416978 -9.3033416978 Force two-norm initial, final = 0.0370646 1.67168e-07 Force max component initial, final = 0.0249169 1.32841e-07 Final line search alpha, max atom move = 1 1.32841e-07 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1094 | 1.1094 | 1.1094 | 0.0 | 95.38 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.17 Comm | 0.009198 | 0.009198 | 0.009198 | 0.0 | 0.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.03 Other | | 0.0421 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525412 -9.3020037 -9.3020037 2.5113217 10.043394 -9.1678807 6.6584515 -9.3020037 0 1525500 -9.3020346 -9.3020346 0.20350001 0.22664931 0.4190025 -0.035151771 -9.3020346 0 1525600 -9.3020351 -9.3020351 0.056334941 0.02071163 0.036212894 0.1120803 -9.3020351 0 1525700 -9.3020353 -9.3020353 0.015092127 -0.060114168 0.072316374 0.033074176 -9.3020353 0 1525800 -9.3020354 -9.3020354 -0.00062923674 -0.00058642931 -0.00042013961 -0.0008811413 -9.3020354 0 1525900 -9.3020354 -9.3020354 -0.00068540458 -0.00067246836 -0.001026563 -0.00035718233 -9.3020354 0 1526000 -9.3020354 -9.3020354 -0.00098771522 -0.0020093983 -9.0518161e-05 -0.0008632292 -9.3020354 0 1526100 -9.3020354 -9.3020354 -0.00078635018 9.8247297e-05 -0.00063231871 -0.0018249791 -9.3020354 0 1526200 -9.3020354 -9.3020354 -0.00094693217 -0.00028463014 -0.0019634668 -0.00059269954 -9.3020354 0 1526245 -9.3020354 -9.3020354 -0.0010960498 -0.00044291083 -0.0013047739 -0.0015404646 -9.3020354 0 Loop time of 1.95461 on 1 procs for 833 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30200370784 -9.30203543058 -9.30203543058 Force two-norm initial, final = 0.0402416 5.4761e-06 Force max component initial, final = 0.026556 4.07307e-06 Final line search alpha, max atom move = 1 4.07307e-06 Iterations, force evaluations = 833 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 95.30 Neigh | 0.0022438 | 0.0022438 | 0.0022438 | 0.0 | 0.11 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 1.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.06761 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526245 -9.2978576 -9.2978576 7.7484826 9.9792169 -7.7471563 21.013387 -9.2978576 0 1526300 -9.298097 -9.298097 0.30585086 0.17715422 0.5332574 0.20714094 -9.298097 0 1526400 -9.2981024 -9.2981024 -0.12772455 -0.4836296 0.27308094 -0.17262498 -9.2981024 0 1526500 -9.2981032 -9.2981032 -0.07800883 0.10700934 -0.18201098 -0.15902485 -9.2981032 0 1526600 -9.2981034 -9.2981034 0.0021599755 3.9276164e-05 0.00016757611 0.0062730741 -9.2981034 0 1526700 -9.2981034 -9.2981034 -0.0023257829 -0.0048528071 -0.0031650794 0.0010405377 -9.2981034 0 1526800 -9.2981034 -9.2981034 0.0061869611 0.0099924691 0.016329717 -0.0077613027 -9.2981034 0 1526900 -9.2981034 -9.2981034 -8.4052598e-05 -0.00029205821 -0.0003027499 0.00034265032 -9.2981034 0 1526951 -9.2981034 -9.2981034 -1.3768591e-08 2.491214e-08 1.9757147e-06 -2.0419326e-06 -9.2981034 0 Loop time of 2.06346 on 1 procs for 706 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29785760999 -9.29810338109 -9.29810338109 Force two-norm initial, final = 0.066091 6.06908e-08 Force max component initial, final = 0.0555667 1.33048e-08 Final line search alpha, max atom move = 0.5 6.65241e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9422 | 1.9422 | 1.9422 | 0.0 | 94.13 Neigh | 0.0060315 | 0.0060315 | 0.0060315 | 0.0 | 0.29 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 0.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.03 Other | | 0.09559 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1526951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526951 -9.2913171 -9.2913171 12.590368 8.7807344 -5.8160727 34.806442 -9.2913171 0 1527000 -9.2919156 -9.2919156 0.10083125 1.3737623 -1.7525088 0.68124025 -9.2919156 0 1527100 -9.2919485 -9.2919485 0.10832852 0.074884171 0.13477725 0.11532413 -9.2919485 0 1527200 -9.2919487 -9.2919487 0.0070776453 0.0084604242 0.0037495297 0.009022982 -9.2919487 0 1527300 -9.2919487 -9.2919487 0.00099357677 0.0010418006 0.0016630136 0.00027591609 -9.2919487 0 1527400 -9.2919487 -9.2919487 0.0017292771 0.0023410496 0.0034499107 -0.000603129 -9.2919487 0 1527500 -9.2919487 -9.2919487 -5.7015803e-05 0.00039833537 0.00070939765 -0.0012787804 -9.2919487 0 1527585 -9.2919487 -9.2919487 -1.2087434e-05 0.00014591349 0.00021144055 -0.00039361634 -9.2919487 0 Loop time of 1.48346 on 1 procs for 634 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29131708304 -9.29194869305 -9.29194869305 Force two-norm initial, final = 0.0984634 1.27227e-06 Force max component initial, final = 0.0920639 1.04103e-06 Final line search alpha, max atom move = 1 1.04103e-06 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4045 | 1.4045 | 1.4045 | 0.0 | 94.68 Neigh | 0.0097017 | 0.0097017 | 0.0097017 | 0.0 | 0.65 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 1.14 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.04 Other | | 0.05168 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 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 : 1527585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527585 -9.2835374 -9.2835374 16.396162 6.9449632 -3.2008625 45.444386 -9.2835374 0 1527600 -9.2843728 -9.2843728 13.334388 18.196361 12.840406 8.9663982 -9.2843728 0 1527700 -9.2845236 -9.2845236 -0.1253748 -0.045951038 -0.084737244 -0.24543611 -9.2845236 0 1527800 -9.2845251 -9.2845251 0.33456332 0.56064029 0.42007538 0.022974284 -9.2845251 0 1527900 -9.2845253 -9.2845253 -0.0079359122 -0.0019194708 0.0092073726 -0.031095638 -9.2845253 0 1528000 -9.2845254 -9.2845254 -0.0021613859 -0.01292428 -0.0099150075 0.016355129 -9.2845254 0 1528100 -9.2845254 -9.2845254 -4.5129628e-05 -9.3430324e-06 -7.6284673e-05 -4.9761179e-05 -9.2845254 0 1528200 -9.2845254 -9.2845254 -1.0167807e-05 -8.75193e-06 -1.7694588e-05 -4.0569028e-06 -9.2845254 0 1528213 -9.2845254 -9.2845254 1.5354481e-06 2.6998598e-06 4.1433853e-06 -2.2369009e-06 -9.2845254 0 Loop time of 2.56257 on 1 procs for 628 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28353737771 -9.28452538588 -9.28452538588 Force two-norm initial, final = 0.12485 1.82109e-08 Force max component initial, final = 0.120256 1.09708e-08 Final line search alpha, max atom move = 1 1.09708e-08 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4498 | 2.4498 | 2.4498 | 0.0 | 95.60 Neigh | 0.012133 | 0.012133 | 0.012133 | 0.0 | 0.47 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.70 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.02 Other | | 0.08209 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 28 Dangerous builds = 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 : 1528213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528213 -9.2755095 -9.2755095 16.461507 3.5314795 -2.696427 48.54947 -9.2755095 0 1528300 -9.2766021 -9.2766021 -1.6550756 -0.0065125458 -2.2592036 -2.6995106 -9.2766021 0 1528400 -9.2766334 -9.2766334 -0.048422126 -0.26354156 -0.67384329 0.79211847 -9.2766334 0 1528500 -9.2766369 -9.2766369 0.0064358377 0.44780031 0.048139218 -0.47663202 -9.2766369 0 1528600 -9.2766395 -9.2766395 0.0038729748 0.029217945 0.00091226784 -0.018511289 -9.2766395 0 1528700 -9.2766396 -9.2766396 -0.009906961 -0.0072843057 -0.0035604459 -0.018876131 -9.2766396 0 1528800 -9.2766396 -9.2766396 -0.0024098304 -0.0017246274 -0.0017727369 -0.003732127 -9.2766396 0 1528900 -9.2766396 -9.2766396 -0.00083908393 0.00105191 -0.00150382 -0.0020653419 -9.2766396 0 1528993 -9.2766396 -9.2766396 -0.00039345078 -0.00047474302 -0.0002080398 -0.00049756953 -9.2766396 0 Loop time of 1.82383 on 1 procs for 780 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27550952817 -9.27663964981 -9.27663964981 Force two-norm initial, final = 0.132279 1.93481e-06 Force max component initial, final = 0.128544 1.31728e-06 Final line search alpha, max atom move = 1 1.31728e-06 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6997 | 1.6997 | 1.6997 | 0.0 | 93.20 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 1.29 Comm | 0.036108 | 0.036108 | 0.036108 | 0.0 | 1.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.06356 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1528993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528993 -9.2678497 -9.2678497 16.582638 1.0774783 -1.1418622 49.812298 -9.2678497 0 1529000 -9.2686191 -9.2686191 1.0002669 -0.12204514 -0.48626894 3.6091147 -9.2686191 0 1529100 -9.2689711 -9.2689711 -0.44146888 -0.35166532 -0.58796839 -0.38477293 -9.2689711 0 1529200 -9.2689758 -9.2689758 -0.032207375 0.064222257 -0.032107521 -0.12873686 -9.2689758 0 1529300 -9.2689773 -9.2689773 -0.037144145 -0.025331711 0.064914194 -0.15101492 -9.2689773 0 1529400 -9.2689783 -9.2689783 -0.1109558 0.12483718 -0.061580995 -0.39612358 -9.2689783 0 1529500 -9.2689784 -9.2689784 -0.014439763 -0.0060265192 -0.024329276 -0.012963494 -9.2689784 0 1529600 -9.2689785 -9.2689785 -0.017686269 -0.017283657 -0.026513947 -0.0092612027 -9.2689785 0 1529700 -9.2689785 -9.2689785 -0.0001886778 0.0041141374 -0.0045922076 -8.7963198e-05 -9.2689785 0 1529800 -9.2689785 -9.2689785 0.0045979962 0.0038392371 0.0032834595 0.0066712921 -9.2689785 0 1529900 -9.2689785 -9.2689785 0.00056833126 0.0003884611 0.0005604982 0.00075603447 -9.2689785 0 1530000 -9.2689785 -9.2689785 1.134619e-06 -2.5373905e-07 3.3970619e-07 3.3178899e-06 -9.2689785 0 1530057 -9.2689785 -9.2689785 9.1929539e-08 -8.7650072e-08 9.6236252e-08 2.6720244e-07 -9.2689785 0 Loop time of 2.32104 on 1 procs for 1064 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.26784969054 -9.26897847135 -9.26897847135 Force two-norm initial, final = 0.135133 1.15163e-09 Force max component initial, final = 0.131967 7.0784e-10 Final line search alpha, max atom move = 0.5 3.5392e-10 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1911 | 2.1911 | 2.1911 | 0.0 | 94.40 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 0.54 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 1.23 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.08779 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1530057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530057 -9.2609558 -9.2609558 16.027639 1.3295947 -0.8197055 47.573027 -9.2609558 0 1530100 -9.2619233 -9.2619233 0.65518022 0.22503489 1.8260599 -0.085554108 -9.2619233 0 1530200 -9.2619484 -9.2619484 -0.23635697 -0.41424252 0.21765007 -0.51247845 -9.2619484 0 1530300 -9.261954 -9.261954 -0.26530545 -0.43153507 -0.37366323 0.0092819514 -9.261954 0 1530400 -9.2619596 -9.2619596 -0.18947989 -0.075789429 -0.40193396 -0.090716276 -9.2619596 0 1530500 -9.2619705 -9.2619705 0.04484178 0.089508607 0.12178724 -0.076770506 -9.2619705 0 1530600 -9.2619707 -9.2619707 -0.065872934 -0.022526129 -0.18649944 0.011406769 -9.2619707 0 1530700 -9.2619707 -9.2619707 0.0084067783 -0.0048995129 0.029191242 0.00092860547 -9.2619707 0 1530800 -9.2619707 -9.2619707 0.0029595187 0.0037199762 0.0038923194 0.0012662604 -9.2619707 0 1530900 -9.2619707 -9.2619707 -0.00022518549 -2.2287832e-05 -0.00030398014 -0.00034928851 -9.2619707 0 1530905 -9.2619707 -9.2619707 0.00019813977 -2.9153088e-05 0.00023081813 0.00039275427 -9.2619707 0 Loop time of 1.84743 on 1 procs for 848 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26095575528 -9.26197072399 -9.26197072399 Force two-norm initial, final = 0.129043 1.21223e-06 Force max component initial, final = 0.126112 1.04113e-06 Final line search alpha, max atom move = 1 1.04113e-06 Iterations, force evaluations = 848 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7417 | 1.7417 | 1.7417 | 0.0 | 94.28 Neigh | 0.012146 | 0.012146 | 0.012146 | 0.0 | 0.66 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 1.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.06975 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1530905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530905 -9.2549427 -9.2549427 13.409723 -1.4000247 -0.67033872 42.299531 -9.2549427 0 1531000 -9.2557561 -9.2557561 0.58305714 0.87410086 0.60237909 0.27269146 -9.2557561 0 1531100 -9.2557623 -9.2557623 -0.016773411 -0.382172 0.0027385716 0.32911319 -9.2557623 0 1531200 -9.2557646 -9.2557646 0.014277251 0.016516601 -0.31007169 0.33638684 -9.2557646 0 1531300 -9.2557671 -9.2557671 -0.018044887 -0.01664297 -0.019995876 -0.017495813 -9.2557671 0 1531362 -9.2557672 -9.2557672 -0.00010869158 -0.0003269496 -9.598756e-05 9.686242e-05 -9.2557672 0 Loop time of 1.01845 on 1 procs for 457 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25494265017 -9.25576720559 -9.25576720559 Force two-norm initial, final = 0.114819 2.61705e-06 Force max component initial, final = 0.112202 8.67827e-07 Final line search alpha, max atom move = 1 8.67827e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96055 | 0.96055 | 0.96055 | 0.0 | 94.31 Neigh | 0.0076084 | 0.0076084 | 0.0076084 | 0.0 | 0.75 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.21 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.04 Other | | 0.03747 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531362 -9.2497612 -9.2497612 11.569207 -2.0359131 -0.451939 37.195474 -9.2497612 0 1531400 -9.2503658 -9.2503658 -1.4291979 -1.21803 2.5335934 -5.6031572 -9.2503658 0 1531500 -9.2503912 -9.2503912 0.2154678 0.42884945 -0.028948406 0.24650235 -9.2503912 0 1531600 -9.2503945 -9.2503945 0.058798708 0.29638456 -0.11319519 -0.0067932498 -9.2503945 0 1531700 -9.250395 -9.250395 0.00046866055 -0.023121089 0.027073569 -0.0025464977 -9.250395 0 1531800 -9.2503952 -9.2503952 -0.012873964 0.0019381663 -0.016816708 -0.02374335 -9.2503952 0 1531900 -9.2503952 -9.2503952 -0.011698474 -0.0031106982 -0.02743542 -0.0045493049 -9.2503952 0 1532000 -9.2503952 -9.2503952 -0.013965846 -0.025782153 -0.020283772 0.0041683876 -9.2503952 0 1532100 -9.2503952 -9.2503952 0.022223754 0.0072271221 0.037770037 0.021674102 -9.2503952 0 1532200 -9.2503952 -9.2503952 0.0028545495 0.0027614793 0.003155533 0.0026466362 -9.2503952 0 1532271 -9.2503952 -9.2503952 0.00024032769 0.00099728133 -0.00059453535 0.0003182371 -9.2503952 0 Loop time of 2.17306 on 1 procs for 909 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 = -9.24976118132 -9.25039519797 -9.25039519797 Force two-norm initial, final = 0.101056 3.21107e-06 Force max component initial, final = 0.0987198 2.64838e-06 Final line search alpha, max atom move = 1 2.64838e-06 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0597 | 2.0597 | 2.0597 | 0.0 | 94.78 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 0.57 Comm | 0.024437 | 0.024437 | 0.024437 | 0.0 | 1.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.0755 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1532271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532271 -9.2453673 -9.2453673 10.361949 -1.7132425 -0.0085288123 32.807619 -9.2453673 0 1532300 -9.2458073 -9.2458073 0.78018376 1.440214 0.4759998 0.42433746 -9.2458073 0 1532400 -9.2458512 -9.2458512 -0.02994462 -0.0011447106 -0.28210344 0.1934143 -9.2458512 0 1532500 -9.2458517 -9.2458517 -0.028667625 -0.04478839 0.034369746 -0.075584232 -9.2458517 0 1532600 -9.2458519 -9.2458519 0.017744715 -0.056841631 -0.036556277 0.14663205 -9.2458519 0 1532700 -9.2458522 -9.2458522 -0.0020601252 -0.0013220389 -0.0066474001 0.0017890633 -9.2458522 0 1532800 -9.2458522 -9.2458522 -0.00013042054 -0.00010533499 -0.00018955525 -9.6371373e-05 -9.2458522 0 1532900 -9.2458522 -9.2458522 -7.6412901e-06 -1.0565073e-05 2.7644171e-06 -1.5123215e-05 -9.2458522 0 1532910 -9.2458522 -9.2458522 -7.4312711e-06 -7.9297658e-06 -2.3454284e-06 -1.2018619e-05 -9.2458522 0 Loop time of 1.50383 on 1 procs for 639 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 = -9.24536731222 -9.24585215281 -9.24585215281 Force two-norm initial, final = 0.0890468 3.98506e-08 Force max component initial, final = 0.0871172 3.19141e-08 Final line search alpha, max atom move = 1 3.19141e-08 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4095 | 1.4095 | 1.4095 | 0.0 | 93.73 Neigh | 0.0061247 | 0.0061247 | 0.0061247 | 0.0 | 0.41 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 1.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.07002 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1532910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532910 -9.2417558 -9.2417558 8.5571038 -1.7544554 0.046795203 27.378972 -9.2417558 0 1533000 -9.2420914 -9.2420914 -0.25899898 -0.35600547 -0.44828093 0.027289459 -9.2420914 0 1533100 -9.2420953 -9.2420953 0.12354968 0.4234044 0.084829265 -0.13758461 -9.2420953 0 1533200 -9.2420964 -9.2420964 0.065066022 0.038872948 0.26226251 -0.10593739 -9.2420964 0 1533300 -9.242097 -9.242097 -0.010029494 -0.011371487 -0.015488971 -0.0032280225 -9.242097 0 1533400 -9.2420971 -9.2420971 -0.055081658 -0.033590786 -0.030878749 -0.10077544 -9.2420971 0 1533500 -9.2420971 -9.2420971 -0.0063440504 -0.00087145061 -0.0071200127 -0.011040688 -9.2420971 0 1533600 -9.2420971 -9.2420971 -0.0014392838 -0.0018964182 -0.0029089673 0.0004875342 -9.2420971 0 1533700 -9.2420971 -9.2420971 -0.00017055304 -0.00012123697 -0.000452656 6.2233846e-05 -9.2420971 0 1533800 -9.2420971 -9.2420971 -6.6003377e-06 2.6652359e-06 -4.8087897e-06 -1.7657459e-05 -9.2420971 0 1533900 -9.2420971 -9.2420971 1.9014608e-08 1.0309796e-07 1.4167174e-07 -1.8772588e-07 -9.2420971 0 1533959 -9.2420971 -9.2420971 -4.5024354e-08 8.9721287e-09 -5.0666277e-09 -1.3897856e-07 -9.2420971 0 Loop time of 2.38092 on 1 procs for 1049 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24175583428 -9.24209708272 -9.24209708272 Force two-norm initial, final = 0.0743616 3.70824e-10 Force max component initial, final = 0.0727352 3.69212e-10 Final line search alpha, max atom move = 1 3.69212e-10 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2614 | 2.2614 | 2.2614 | 0.0 | 94.98 Neigh | 0.0046358 | 0.0046358 | 0.0046358 | 0.0 | 0.19 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 1.15 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.04 Other | | 0.08621 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1533959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533959 -9.2388625 -9.2388625 6.840955 -1.6141493 0.063231683 22.073783 -9.2388625 0 1534000 -9.2390783 -9.2390783 0.42145319 0.51846069 0.12093247 0.62496641 -9.2390783 0 1534100 -9.2390864 -9.2390864 -0.27432556 0.044552422 -0.18087126 -0.68665784 -9.2390864 0 1534200 -9.2390871 -9.2390871 0.042654362 0.021181985 0.062337489 0.044443612 -9.2390871 0 1534300 -9.2390871 -9.2390871 -0.03424148 -0.014580234 -0.07683476 -0.011309446 -9.2390871 0 1534400 -9.2390871 -9.2390871 -0.027094511 -0.016317596 -0.019629139 -0.045336797 -9.2390871 0 1534500 -9.2390872 -9.2390872 0.0043356457 0.0033601 0.0038337235 0.0058131136 -9.2390872 0 1534600 -9.2390872 -9.2390872 -0.0032793988 -0.0037281281 -0.0036329252 -0.0024771431 -9.2390872 0 1534700 -9.2390872 -9.2390872 0.00045726688 0.00047871412 0.00078827419 0.00010481234 -9.2390872 0 1534768 -9.2390872 -9.2390872 -2.6555414e-05 -2.3342048e-05 -6.2592071e-05 6.2678782e-06 -9.2390872 0 Loop time of 1.90147 on 1 procs for 809 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 = -9.23886246842 -9.23908715165 -9.23908715165 Force two-norm initial, final = 0.0599895 2.67072e-07 Force max component initial, final = 0.0586643 1.66396e-07 Final line search alpha, max atom move = 1 1.66396e-07 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 95.06 Neigh | 0.0062342 | 0.0062342 | 0.0062342 | 0.0 | 0.33 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 1.12 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.06552 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534768 -9.2366451 -9.2366451 5.2209192 -1.3520337 0.057868413 16.956923 -9.2366451 0 1534800 -9.2367687 -9.2367687 0.51004132 0.40919709 0.33864172 0.78228515 -9.2367687 0 1534900 -9.2367796 -9.2367796 -0.026453539 -0.019077061 -0.017345008 -0.042938548 -9.2367796 0 1535000 -9.2367796 -9.2367796 0.006718671 -0.00026360463 0.0086644933 0.011755124 -9.2367796 0 1535100 -9.2367796 -9.2367796 -0.001805034 -9.3791292e-05 -0.0035426046 -0.0017787061 -9.2367796 0 1535147 -9.2367796 -9.2367796 -0.00027348911 -2.104213e-05 -0.00011788084 -0.00068154437 -9.2367796 0 Loop time of 0.818944 on 1 procs for 379 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23664510627 -9.23677963638 -9.23677963638 Force two-norm initial, final = 0.046107 2.82461e-06 Force max component initial, final = 0.04508 1.8119e-06 Final line search alpha, max atom move = 1 1.8119e-06 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77315 | 0.77315 | 0.77315 | 0.0 | 94.41 Neigh | 0.0055716 | 0.0055716 | 0.0055716 | 0.0 | 0.68 Comm | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 1.21 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.04 Other | | 0.02991 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535147 -9.2350688 -9.2350688 3.6906507 -1.0122692 0.040589886 12.043631 -9.2350688 0 1535200 -9.2351356 -9.2351356 0.066725778 0.021311999 0.11218676 0.06667858 -9.2351356 0 1535300 -9.2351367 -9.2351367 0.10138905 0.057009949 0.23463362 0.012523593 -9.2351367 0 1535400 -9.2351371 -9.2351371 0.12727776 0.14863264 0.21958604 0.013614609 -9.2351371 0 1535500 -9.2351375 -9.2351375 0.022461276 0.37956371 -0.53861562 0.22643574 -9.2351375 0 1535600 -9.2351378 -9.2351378 -0.0092935887 0.010137813 -0.053993291 0.015974712 -9.2351378 0 1535700 -9.2351378 -9.2351378 -0.0039183346 -0.005763189 -0.003922405 -0.0020694096 -9.2351378 0 1535751 -9.2351378 -9.2351378 -3.5303508e-05 9.207874e-06 -0.00035012642 0.00023500802 -9.2351378 0 Loop time of 1.33571 on 1 procs for 604 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23506881317 -9.23513778765 -9.23513778765 Force two-norm initial, final = 0.0327595 1.36613e-06 Force max component initial, final = 0.0320261 9.31202e-07 Final line search alpha, max atom move = 1 9.31202e-07 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 94.83 Neigh | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.19 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 1.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.05002 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1535751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535751 -9.2341078 -9.2341078 2.2379652 -0.62821086 0.01694734 7.3251593 -9.2341078 0 1535800 -9.2341332 -9.2341332 0.04142274 0.045816122 0.039641501 0.038810596 -9.2341332 0 1535900 -9.2341336 -9.2341336 0.0531568 0.058119543 0.13014511 -0.028794253 -9.2341336 0 1536000 -9.2341337 -9.2341337 -0.024176698 -0.039237789 -0.0087478744 -0.024544432 -9.2341337 0 1536100 -9.2341337 -9.2341337 0.044673704 0.031198861 0.032308715 0.070513536 -9.2341337 0 1536200 -9.2341337 -9.2341337 -0.0063811683 -0.0074978053 0.002078257 -0.013723957 -9.2341337 0 1536300 -9.2341337 -9.2341337 -0.0072812242 -0.0034011399 -0.010000349 -0.0084421835 -9.2341337 0 1536400 -9.2341337 -9.2341337 -0.0015615969 -0.0024602762 -0.0019726631 -0.0002518513 -9.2341337 0 1536500 -9.2341337 -9.2341337 -4.2567545e-05 9.6695992e-06 -0.00049474782 0.00035737558 -9.2341337 0 1536600 -9.2341337 -9.2341337 -8.3988273e-07 -3.1976617e-06 2.3107972e-06 -1.6327837e-06 -9.2341337 0 1536700 -9.2341337 -9.2341337 -1.1195087e-08 8.8220128e-08 6.9085219e-08 -1.9089061e-07 -9.2341337 0 1536799 -9.2341337 -9.2341337 8.0514935e-11 -4.4946429e-09 1.1922422e-09 3.5439455e-09 -9.2341337 0 Loop time of 2.50047 on 1 procs for 1048 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23410777818 -9.23413371305 -9.23413371305 Force two-norm initial, final = 0.019928 1.55883e-11 Force max component initial, final = 0.0194824 1.19557e-11 Final line search alpha, max atom move = 1 1.19557e-11 Iterations, force evaluations = 1048 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3811 | 2.3811 | 2.3811 | 0.0 | 95.22 Neigh | 0.0026231 | 0.0026231 | 0.0026231 | 0.0 | 0.10 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 1.10 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.04 Other | | 0.08802 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536799 -9.2337459 -9.2337459 0.84689099 -0.22586065 -0.0089423874 2.775476 -9.2337459 0 1536800 -9.2337461 -9.2337461 -0.51464475 -0.65710048 -0.58952432 -0.29730946 -9.2337461 0 1536900 -9.2337497 -9.2337497 0.0018285246 0.030100189 -0.011976834 -0.012637781 -9.2337497 0 1537000 -9.2337497 -9.2337497 0.0041445422 0.0070038144 0.0053814125 4.8399787e-05 -9.2337497 0 1537100 -9.2337497 -9.2337497 -2.4819416e-05 -0.00024880268 -0.0002960506 0.00047039503 -9.2337497 0 1537153 -9.2337497 -9.2337497 -5.6109442e-07 1.7516986e-06 -4.8528519e-06 1.4178701e-06 -9.2337497 0 Loop time of 1.05603 on 1 procs for 354 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23374591626 -9.23374970473 -9.23374970473 Force two-norm initial, final = 0.00754816 1.97593e-08 Force max component initial, final = 0.00738266 1.29089e-08 Final line search alpha, max atom move = 0.5 6.45446e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98269 | 0.98269 | 0.98269 | 0.0 | 93.06 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.10 Comm | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.90 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.03 Other | | 0.06244 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537153 -9.2339775 -9.2339775 -0.49850075 0.17380647 -0.03593794 -1.6333708 -9.2339775 0 1537200 -9.2339788 -9.2339788 0.014287445 0.046519742 -0.014778679 0.011121274 -9.2339788 0 1537300 -9.2339788 -9.2339788 -0.0029456243 -0.01040141 -0.0037115337 0.0052760707 -9.2339788 0 1537400 -9.2339788 -9.2339788 -8.5685077e-05 -0.00022484893 0.0001653348 -0.00019754111 -9.2339788 0 1537500 -9.2339788 -9.2339788 3.7278482e-05 4.9113102e-05 2.9793197e-05 3.2929147e-05 -9.2339788 0 1537523 -9.2339788 -9.2339788 1.2052249e-08 -1.5748086e-06 -4.0954808e-06 5.7064461e-06 -9.2339788 0 Loop time of 0.784944 on 1 procs for 370 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23397745229 -9.23397878858 -9.23397878858 Force two-norm initial, final = 0.00445308 2.09696e-08 Force max component initial, final = 0.0043449 1.51796e-08 Final line search alpha, max atom move = 0.5 7.58979e-09 Iterations, force evaluations = 370 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74579 | 0.74579 | 0.74579 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092793 | 0.0092793 | 0.0092793 | 0.0 | 1.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.04 Other | | 0.02948 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537523 -9.2348069 -9.2348069 -1.813842 0.55241759 -0.062109368 -5.9318342 -9.2348069 0 1537600 -9.2348244 -9.2348244 -0.057933185 -0.011054314 -0.35445113 0.19170589 -9.2348244 0 1537700 -9.2348248 -9.2348248 -0.032035216 -0.037166144 0.0030989808 -0.062038485 -9.2348248 0 1537800 -9.2348249 -9.2348249 0.011129035 0.00053592983 0.0044508596 0.028400316 -9.2348249 0 1537900 -9.2348249 -9.2348249 -0.0082173831 -0.012493839 -0.015096323 0.0029380132 -9.2348249 0 1538000 -9.2348249 -9.2348249 0.0056591134 0.0012254444 0.0075447461 0.0082071496 -9.2348249 0 1538100 -9.2348249 -9.2348249 0.00049651234 0.0012246815 0.0024705773 -0.0022057218 -9.2348249 0 1538200 -9.2348249 -9.2348249 -0.00076886301 -0.00048321209 -0.0010833224 -0.00074005455 -9.2348249 0 1538300 -9.2348249 -9.2348249 -2.6265442e-05 -0.0002638938 -0.00010497783 0.0002900753 -9.2348249 0 1538400 -9.2348249 -9.2348249 6.5793966e-06 -5.7569217e-07 4.1095073e-06 1.6204375e-05 -9.2348249 0 1538455 -9.2348249 -9.2348249 1.9705945e-06 1.4895595e-06 7.4199361e-07 3.6802303e-06 -9.2348249 0 Loop time of 2.19739 on 1 procs for 932 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23480692277 -9.23482488211 -9.23482488211 Force two-norm initial, final = 0.0161488 1.41595e-08 Force max component initial, final = 0.0157787 9.78942e-09 Final line search alpha, max atom move = 1 9.78942e-09 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0675 | 2.0675 | 2.0675 | 0.0 | 94.09 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.03 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 1.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.04 Other | | 0.08804 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538455 -9.2362491 -9.2362491 -3.1137066 0.89244027 -0.085772435 -10.147788 -9.2362491 0 1538500 -9.2363004 -9.2363004 0.074021613 0.10311564 0.20400832 -0.08505912 -9.2363004 0 1538600 -9.2363026 -9.2363026 0.0188704 0.035095633 0.010274579 0.011240989 -9.2363026 0 1538700 -9.2363027 -9.2363027 0.0087533549 -0.0037573525 0.013111434 0.016905983 -9.2363027 0 1538800 -9.2363027 -9.2363027 0.014643109 0.0049832932 0.033943569 0.0050024637 -9.2363027 0 1538900 -9.2363027 -9.2363027 9.4318346e-05 6.6489979e-05 -0.0001697293 0.00038619436 -9.2363027 0 1539000 -9.2363027 -9.2363027 -8.4836125e-06 -1.6249486e-05 -2.21073e-05 1.2905949e-05 -9.2363027 0 1539100 -9.2363027 -9.2363027 -4.2837956e-06 -4.8095929e-06 -4.4972927e-06 -3.5445013e-06 -9.2363027 0 1539161 -9.2363027 -9.2363027 -1.1123037e-09 -1.3954322e-08 1.8316773e-08 -7.6993625e-09 -9.2363027 0 Loop time of 1.6371 on 1 procs for 706 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23624909434 -9.23630269247 -9.23630269247 Force two-norm initial, final = 0.0276132 9.86998e-10 Force max component initial, final = 0.0269906 2.62268e-10 Final line search alpha, max atom move = 0.5 1.31134e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 94.08 Neigh | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 0.14 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 1.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.07517 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1539161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539161 -9.2383286 -9.2383286 -4.4109004 1.1754071 -0.10450061 -14.303608 -9.2383286 0 1539200 -9.2384292 -9.2384292 1.1224058 0.98590753 2.2731501 0.10815967 -9.2384292 0 1539300 -9.238437 -9.238437 0.048466848 0.067100793 0.040579613 0.037720139 -9.238437 0 1539400 -9.2384372 -9.2384372 0.012088133 -0.092808607 0.05464782 0.074425186 -9.2384372 0 1539500 -9.2384372 -9.2384372 -0.011538612 0.028625683 -0.0012658309 -0.061975688 -9.2384372 0 1539600 -9.2384373 -9.2384373 0.0032615894 0.0042191401 0.0037879243 0.0017777039 -9.2384373 0 1539700 -9.2384373 -9.2384373 -0.0019360733 -0.0020244249 -0.0017345715 -0.0020492235 -9.2384373 0 1539800 -9.2384373 -9.2384373 0.00028960391 1.0012255e-05 0.0002586782 0.00060012127 -9.2384373 0 1539867 -9.2384373 -9.2384373 1.0976388e-07 -5.9883044e-08 2.0237446e-07 1.8680024e-07 -9.2384373 0 Loop time of 1.50313 on 1 procs for 706 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 = -9.2383286103 -9.2384372765 -9.2384372765 Force two-norm initial, final = 0.0389024 8.06624e-08 Force max component initial, final = 0.0380378 1.53065e-08 Final line search alpha, max atom move = 0.5 7.65323e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 94.58 Neigh | 0.0046322 | 0.0046322 | 0.0046322 | 0.0 | 0.31 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 1.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.04 Other | | 0.0563 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1539867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539867 -9.2410791 -9.2410791 -5.7153656 1.3801801 -0.11430823 -18.411969 -9.2410791 0 1539900 -9.2412528 -9.2412528 -0.26901247 0.16577396 -0.82320579 -0.14960559 -9.2412528 0 1540000 -9.2412629 -9.2412629 0.0028072243 -0.013751037 -0.021933193 0.044105903 -9.2412629 0 1540100 -9.2412629 -9.2412629 -0.00049947631 -0.00021470548 -0.00033075801 -0.00095296544 -9.2412629 0 1540200 -9.2412629 -9.2412629 0.00052506833 0.0007982909 0.00069655838 8.0355705e-05 -9.2412629 0 1540222 -9.2412629 -9.2412629 7.4964335e-08 1.7509791e-06 -2.4808164e-06 9.5473028e-07 -9.2412629 0 Loop time of 0.876159 on 1 procs for 355 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 = -9.24107907205 -9.24126294875 -9.24126294875 Force two-norm initial, final = 0.0500477 1.16092e-07 Force max component initial, final = 0.0489517 2.37737e-08 Final line search alpha, max atom move = 0.5 1.18868e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83224 | 0.83224 | 0.83224 | 0.0 | 94.99 Neigh | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.37 Comm | 0.0096633 | 0.0096633 | 0.0096633 | 0.0 | 1.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Other | | 0.03059 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1540222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540222 -9.244541 -9.244541 -7.0322904 1.4809847 -0.10854144 -22.469315 -9.244541 0 1540300 -9.2448197 -9.2448197 -0.098512471 -0.48046618 -0.25103384 0.43596261 -9.2448197 0 1540400 -9.2448208 -9.2448208 0.12638419 -0.066136991 0.28432445 0.16096511 -9.2448208 0 1540500 -9.2448209 -9.2448209 0.0029599096 0.0078047171 -0.004246186 0.0053211976 -9.2448209 0 1540600 -9.2448209 -9.2448209 0.0045227738 0.00095510382 -0.00020941518 0.012822633 -9.2448209 0 1540700 -9.2448209 -9.2448209 -0.0049661006 -0.0032653965 -0.0074046655 -0.0042282399 -9.2448209 0 1540800 -9.2448209 -9.2448209 0.00031549843 0.00040102911 0.00039554353 0.00014992264 -9.2448209 0 1540858 -9.2448209 -9.2448209 1.8779323e-05 1.3787777e-05 3.5528277e-05 7.0219154e-06 -9.2448209 0 Loop time of 1.92886 on 1 procs for 636 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24454099691 -9.24482087627 -9.24482087627 Force two-norm initial, final = 0.0610375 1.20455e-07 Force max component initial, final = 0.0597207 9.43984e-08 Final line search alpha, max atom move = 1 9.43984e-08 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8091 | 1.8091 | 1.8091 | 0.0 | 93.79 Neigh | 0.0062935 | 0.0062935 | 0.0062935 | 0.0 | 0.33 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.90 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.09543 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1540858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540858 -9.248794 -9.248794 -7.1403695 3.1240453 0.071765794 -24.61692 -9.248794 0 1540900 -9.2491592 -9.2491592 1.0849178 1.6186007 0.74456943 0.89158329 -9.2491592 0 1541000 -9.249171 -9.249171 0.2535157 0.36885982 0.2560751 0.13561218 -9.249171 0 1541100 -9.2491724 -9.2491724 0.14592697 0.069854656 0.20553833 0.16238792 -9.2491724 0 1541200 -9.2491731 -9.2491731 0.06530827 0.060525439 0.023298926 0.11210045 -9.2491731 0 1541300 -9.2491744 -9.2491744 0.0085910305 -0.0038261608 0.0079776217 0.02162163 -9.2491744 0 1541400 -9.2491744 -9.2491744 -8.2871196e-05 -0.00022208134 -0.013316431 0.013289898 -9.2491744 0 1541500 -9.2491745 -9.2491745 -0.0046219853 -0.0098750307 -0.0061075004 0.0021165751 -9.2491745 0 1541600 -9.2491745 -9.2491745 0.0001802241 0.00090223983 0.00067543271 -0.0010370003 -9.2491745 0 1541700 -9.2491745 -9.2491745 7.3774647e-05 0.00013484013 8.741113e-05 -9.273165e-07 -9.2491745 0 1541725 -9.2491745 -9.2491745 -0.00015905406 -0.00021290839 -0.00026948463 5.2308271e-06 -9.2491745 0 Loop time of 2.40487 on 1 procs for 867 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24879403339 -9.24917445158 -9.24917445158 Force two-norm initial, final = 0.0673914 9.13592e-07 Force max component initial, final = 0.0654044 7.15729e-07 Final line search alpha, max atom move = 1 7.15729e-07 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2726 | 2.2726 | 2.2726 | 0.0 | 94.50 Neigh | 0.0080717 | 0.0080717 | 0.0080717 | 0.0 | 0.34 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 1.08 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.09694 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1541725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541725 -9.2538528 -9.2538528 -9.0875924 2.0479599 0.054529252 -29.365266 -9.2538528 0 1541800 -9.2543486 -9.2543486 -0.26196588 0.45478959 -0.80086724 -0.43981998 -9.2543486 0 1541900 -9.2543614 -9.2543614 0.26413144 -0.10183146 0.47495731 0.41926846 -9.2543614 0 1542000 -9.2543652 -9.2543652 0.21155667 0.49492341 0.23070342 -0.090956829 -9.2543652 0 1542100 -9.2543681 -9.2543681 0.032101444 0.039255394 0.0098664197 0.047182518 -9.2543681 0 1542200 -9.2543683 -9.2543683 -0.0040038136 -0.0032239645 -0.0047286069 -0.0040588693 -9.2543683 0 1542300 -9.2543683 -9.2543683 -0.00077018892 -0.00099626726 -0.00040862798 -0.00090567151 -9.2543683 0 1542400 -9.2543683 -9.2543683 -0.00021458262 -0.00014448474 -0.00027030103 -0.00022896209 -9.2543683 0 1542451 -9.2543683 -9.2543683 1.8904861e-06 5.1093933e-06 3.3968054e-07 2.2238441e-07 -9.2543683 0 Loop time of 1.87565 on 1 procs for 726 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25385280052 -9.25436829544 -9.25436829544 Force two-norm initial, final = 0.0798551 1.61519e-07 Force max component initial, final = 0.0779877 3.61702e-08 Final line search alpha, max atom move = 0.5 1.80851e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7655 | 1.7655 | 1.7655 | 0.0 | 94.13 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 0.85 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 1.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.04 Other | | 0.07072 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1542451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542451 -9.259712 -9.259712 -11.57781 -0.16681233 0.075701729 -34.64232 -9.259712 0 1542500 -9.2603776 -9.2603776 0.27825168 0.12851284 1.5909674 -0.88472523 -9.2603776 0 1542600 -9.2604084 -9.2604084 -0.042830353 -0.061270808 -0.068655384 0.0014351319 -9.2604084 0 1542700 -9.2604086 -9.2604086 0.023303541 0.026236661 0.031028595 0.012645367 -9.2604086 0 1542800 -9.2604086 -9.2604086 -0.00060716013 -0.00073284934 -0.00067530699 -0.00041332405 -9.2604086 0 1542806 -9.2604086 -9.2604086 2.1088762e-07 -4.9672153e-05 4.8906096e-05 1.3987197e-06 -9.2604086 0 Loop time of 1.09104 on 1 procs for 355 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 = -9.25971195381 -9.26040863907 -9.26040863907 Force two-norm initial, final = 0.0938288 2.87204e-07 Force max component initial, final = 0.0919581 1.31769e-07 Final line search alpha, max atom move = 0.5 6.58845e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 93.06 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 1.55 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 1.12 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.04616 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1542806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542806 -9.266513 -9.266513 -12.831127 -1.1209373 0.43557036 -37.808013 -9.266513 0 1542900 -9.267354 -9.267354 -0.4860345 -0.19040134 -1.083255 -0.18444719 -9.267354 0 1543000 -9.2673589 -9.2673589 0.090563395 0.06932809 0.065259143 0.13710295 -9.2673589 0 1543100 -9.2673605 -9.2673605 -0.041826218 -0.038063093 -0.048459769 -0.038955791 -9.2673605 0 1543200 -9.2673605 -9.2673605 0.026225972 0.045248876 0.044788677 -0.011359636 -9.2673605 0 1543300 -9.2673605 -9.2673605 0.02165641 0.026013104 0.027440805 0.011515322 -9.2673605 0 1543400 -9.2673605 -9.2673605 -0.018797535 -0.00082838365 -0.0096603738 -0.045903848 -9.2673605 0 1543500 -9.2673605 -9.2673605 -0.0029098357 0.0053087183 -0.018890724 0.0048524991 -9.2673605 0 1543561 -9.2673605 -9.2673605 -0.00014763259 0.00036940766 0.00040040752 -0.001212713 -9.2673605 0 Loop time of 1.96495 on 1 procs for 755 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26651301876 -9.26736054768 -9.26736054768 Force two-norm initial, final = 0.102452 3.72307e-06 Force max component initial, final = 0.100303 3.21736e-06 Final line search alpha, max atom move = 1 3.21736e-06 Iterations, force evaluations = 755 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 94.22 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 0.70 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 1.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.07532 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1543561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543561 -9.2740923 -9.2740923 -13.177183 -1.4360032 0.93341959 -39.028964 -9.2740923 0 1543600 -9.2749988 -9.2749988 -1.4446294 0.52952983 -3.1807204 -1.6826978 -9.2749988 0 1543700 -9.2750345 -9.2750345 0.3065492 0.00086170106 0.36649797 0.55228792 -9.2750345 0 1543800 -9.2750355 -9.2750355 0.038802138 -0.097690071 -0.019926097 0.23402258 -9.2750355 0 1543900 -9.2750358 -9.2750358 0.045850698 0.11122149 -0.10595082 0.13228142 -9.2750358 0 1544000 -9.275036 -9.275036 -0.05862813 -0.096644571 -0.082680368 0.003440548 -9.275036 0 1544100 -9.2750361 -9.2750361 0.041226242 0.047210705 0.043115143 0.033352878 -9.2750361 0 1544200 -9.2750361 -9.2750361 -0.0011644819 -0.0010099443 -0.00089014796 -0.0015933535 -9.2750361 0 1544300 -9.2750361 -9.2750361 7.1137395e-05 -0.00029166156 0.00047073594 3.4337808e-05 -9.2750361 0 1544338 -9.2750361 -9.2750361 -2.1344843e-05 -4.3115336e-05 4.9193051e-06 -2.5838497e-05 -9.2750361 0 Loop time of 2.16968 on 1 procs for 777 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27409231223 -9.27503610073 -9.27503610073 Force two-norm initial, final = 0.105893 1.92299e-07 Force max component initial, final = 0.103477 1.14227e-07 Final line search alpha, max atom move = 1 1.14227e-07 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0598 | 2.0598 | 2.0598 | 0.0 | 94.94 Neigh | 0.013785 | 0.013785 | 0.013785 | 0.0 | 0.64 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 1.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.04 Other | | 0.07218 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1544338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544338 -9.2820541 -9.2820541 -13.54108 -2.8649131 1.581662 -39.33999 -9.2820541 0 1544400 -9.2830117 -9.2830117 0.73294087 1.3351229 0.785391 0.078308709 -9.2830117 0 1544500 -9.2830328 -9.2830328 0.0027701175 0.065211801 -0.0060626816 -0.050838767 -9.2830328 0 1544600 -9.2830331 -9.2830331 -0.0089886082 -0.03523994 0.0030514287 0.0052226869 -9.2830331 0 1544700 -9.2830332 -9.2830332 0.0098746663 0.014931421 0.0036915131 0.011001064 -9.2830332 0 1544800 -9.2830332 -9.2830332 -0.0052113499 -0.0047713098 -0.0053618715 -0.0055008682 -9.2830332 0 1544900 -9.2830332 -9.2830332 0.0012507625 -0.0007304 0.0032816392 0.0012010484 -9.2830332 0 1544915 -9.2830332 -9.2830332 0.0004726264 0.00093207109 0.00014083636 0.00034497175 -9.2830332 0 Loop time of 1.26063 on 1 procs for 577 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28205406837 -9.28303315554 -9.28303315554 Force two-norm initial, final = 0.107008 2.76881e-06 Force max component initial, final = 0.104236 2.46784e-06 Final line search alpha, max atom move = 1 2.46784e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1867 | 1.1867 | 1.1867 | 0.0 | 94.13 Neigh | 0.010475 | 0.010475 | 0.010475 | 0.0 | 0.83 Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 1.26 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.04696 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1544915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544915 -9.2898572 -9.2898572 -13.011307 -4.7125882 2.7400745 -37.061406 -9.2898572 0 1545000 -9.2907231 -9.2907231 0.95374405 1.3989175 -1.6485121 3.1108267 -9.2907231 0 1545100 -9.2907384 -9.2907384 0.035036035 0.026829976 0.046063288 0.03221484 -9.2907384 0 1545200 -9.2907387 -9.2907387 -0.015129104 -0.010658278 -0.027805444 -0.0069235892 -9.2907387 0 1545300 -9.2907387 -9.2907387 0.00063047184 0.00077658983 0.00083533034 0.00027949535 -9.2907387 0 1545389 -9.2907387 -9.2907387 3.4359973e-05 6.3684297e-05 -7.6636034e-05 0.00011603166 -9.2907387 0 Loop time of 1.04628 on 1 procs for 474 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28985715286 -9.29073872456 -9.29073872456 Force two-norm initial, final = 0.101532 5.5518e-07 Force max component initial, final = 0.0981382 3.07285e-07 Final line search alpha, max atom move = 1 3.07285e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97661 | 0.97661 | 0.97661 | 0.0 | 93.34 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 1.64 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 1.29 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.04 Other | | 0.03845 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545389 -9.2966865 -9.2966865 -11.530137 -6.9662865 3.7718457 -31.395971 -9.2966865 0 1545400 -9.2971776 -9.2971776 7.5223874 -2.6868981 25.850695 -0.59663488 -9.2971776 0 1545500 -9.2973542 -9.2973542 -0.75221065 -0.91545867 -0.53703471 -0.80413858 -9.2973542 0 1545600 -9.2973556 -9.2973556 0.067291878 0.12320872 -0.10203881 0.18070573 -9.2973556 0 1545700 -9.2973558 -9.2973558 0.015309154 0.020125526 0.023074526 0.0027274111 -9.2973558 0 1545800 -9.2973558 -9.2973558 -0.0039643185 -0.0038629082 -0.0014882783 -0.0065417691 -9.2973558 0 1545900 -9.2973558 -9.2973558 -0.00031128024 -0.00012932416 -0.00053814123 -0.00026637532 -9.2973558 0 1546000 -9.2973558 -9.2973558 -0.00035845434 -0.00021950011 -0.00023122847 -0.00062463443 -9.2973558 0 1546100 -9.2973558 -9.2973558 -3.9256874e-06 -2.9113359e-06 -5.278862e-06 -3.5868643e-06 -9.2973558 0 1546200 -9.2973558 -9.2973558 -1.054353e-06 -2.2699613e-06 7.8027084e-08 -9.7112474e-07 -9.2973558 0 1546300 -9.2973558 -9.2973558 5.8759276e-07 5.7659132e-07 3.8725519e-07 7.9893178e-07 -9.2973558 0 1546400 -9.2973558 -9.2973558 -1.9331223e-07 -4.9408665e-08 -3.3093576e-07 -1.9959225e-07 -9.2973558 0 1546446 -9.2973558 -9.2973558 5.6457058e-10 1.9537028e-10 6.0354569e-10 8.9479577e-10 -9.2973558 0 Loop time of 2.27108 on 1 procs for 1057 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29668646781 -9.29735578254 -9.29735578254 Force two-norm initial, final = 0.0877034 1.32754e-10 Force max component initial, final = 0.0830896 2.8619e-11 Final line search alpha, max atom move = 0.5 1.43095e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1393 | 2.1393 | 2.1393 | 0.0 | 94.20 Neigh | 0.016471 | 0.016471 | 0.016471 | 0.0 | 0.73 Comm | 0.028295 | 0.028295 | 0.028295 | 0.0 | 1.25 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.04 Other | | 0.08585 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1546446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546446 -9.3016314 -9.3016314 -7.9981481 -8.5555705 6.4131407 -21.852014 -9.3016314 0 1546500 -9.301929 -9.301929 0.78333195 0.6328646 0.84051246 0.87661879 -9.301929 0 1546600 -9.3019354 -9.3019354 0.024391014 0.21048267 -0.25371682 0.1164072 -9.3019354 0 1546700 -9.3019355 -9.3019355 0.013494035 -0.019662575 -0.058420247 0.11856493 -9.3019355 0 1546800 -9.3019355 -9.3019355 -0.011114375 -0.012578291 -0.011356386 -0.0094084472 -9.3019355 0 1546900 -9.3019355 -9.3019355 0.0010129684 0.00099108894 0.00048669846 0.0015611179 -9.3019355 0 1546965 -9.3019355 -9.3019355 -6.0193625e-05 -8.4019571e-05 -0.00017422805 7.7666747e-05 -9.3019355 0 Loop time of 1.33404 on 1 procs for 519 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30163136344 -9.30193551622 -9.30193551622 Force two-norm initial, final = 0.0656879 7.29442e-07 Force max component initial, final = 0.0578028 4.60637e-07 Final line search alpha, max atom move = 1 4.60637e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 93.71 Neigh | 0.0096748 | 0.0096748 | 0.0096748 | 0.0 | 0.73 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 1.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.05927 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 1546965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546965 -9.3038504 -9.3038504 -3.5860432 -9.6281313 8.461778 -9.5917764 -9.3038504 0 1547000 -9.3039095 -9.3039095 -0.0077813715 -0.46645038 -1.6974494 2.1405557 -9.3039095 0 1547100 -9.3039122 -9.3039122 0.0013317045 0.00050480901 -0.0019203601 0.0054106647 -9.3039122 0 1547200 -9.3039122 -9.3039122 2.8748864e-06 -2.9245187e-05 9.5011768e-05 -5.7141922e-05 -9.3039122 0 1547300 -9.3039122 -9.3039122 6.9669089e-07 -3.6096507e-05 7.3856835e-06 3.0800896e-05 -9.3039122 0 1547320 -9.3039122 -9.3039122 -1.2102332e-09 -1.9913621e-08 2.3185848e-08 -6.9029267e-09 -9.3039122 0 Loop time of 0.739371 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 = -9.30385040525 -9.30391223392 -9.30391223392 Force two-norm initial, final = 0.042737 7.13386e-09 Force max component initial, final = 0.0254606 1.6081e-09 Final line search alpha, max atom move = 0.5 8.04049e-10 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69847 | 0.69847 | 0.69847 | 0.0 | 94.47 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.35 Comm | 0.009165 | 0.009165 | 0.009165 | 0.0 | 1.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.04 Other | | 0.02876 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547320 -9.3034062 -9.3034062 0.59702307 -9.9143076 9.2828083 2.4225685 -9.3034062 0 1547400 -9.303416 -9.303416 -0.012044508 -0.022679891 -0.0049254221 -0.0085282103 -9.303416 0 1547500 -9.303416 -9.303416 -0.009269155 0.0061632413 -0.0082850761 -0.02568563 -9.303416 0 1547600 -9.303416 -9.303416 -0.0050172206 -0.012556685 -0.0083908165 0.0058958394 -9.303416 0 1547700 -9.303416 -9.303416 -0.00065920458 -0.0015060763 0.006266946 -0.0067384834 -9.303416 0 1547800 -9.303416 -9.303416 0.00038317422 0.0001942651 3.0067279e-05 0.00092519027 -9.303416 0 1547900 -9.303416 -9.303416 -0.0001216868 -0.00028421888 -8.4971065e-05 4.1295541e-06 -9.303416 0 1548000 -9.303416 -9.303416 3.7743172e-06 2.1813345e-05 6.3074633e-06 -1.6797857e-05 -9.303416 0 1548038 -9.303416 -9.303416 8.2627281e-07 1.1034636e-06 1.1944199e-06 1.8093494e-07 -9.303416 0 Loop time of 1.63602 on 1 procs for 718 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 = -9.3034061538 -9.30341601208 -9.30341601208 Force two-norm initial, final = 0.036508 5.08731e-09 Force max component initial, final = 0.0262141 3.15743e-09 Final line search alpha, max atom move = 0.5 1.57871e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5433 | 1.5433 | 1.5433 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 1.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.07373 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548038 -9.3046876 -9.3046876 -2.3576754 -0.42521228 -0.31799775 -6.3298161 -9.3046876 0 1548100 -9.304711 -9.304711 -0.013689097 -0.23956425 0.0088417001 0.18965526 -9.304711 0 1548200 -9.3047119 -9.3047119 0.027010938 0.16166205 0.095630599 -0.17625984 -9.3047119 0 1548300 -9.304712 -9.304712 -0.0080810068 -0.0079530813 -0.057858565 0.041568626 -9.304712 0 1548400 -9.304712 -9.304712 0.091097579 0.083819212 0.11003091 0.079442611 -9.304712 0 1548500 -9.304712 -9.304712 -0.00057726528 -0.00030228774 -0.00060604433 -0.00082346377 -9.304712 0 1548561 -9.304712 -9.304712 0.00020048124 0.00029809103 7.6590572e-05 0.00022676211 -9.304712 0 Loop time of 1.10903 on 1 procs for 523 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 = -9.30468759637 -9.30471201767 -9.30471201767 Force two-norm initial, final = 0.0172357 1.37519e-06 Force max component initial, final = 0.0167368 7.88117e-07 Final line search alpha, max atom move = 1 7.88117e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 94.84 Neigh | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.08 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 1.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.04 Other | | 0.04258 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548561 -9.3026148 -9.3026148 4.2372069 -8.5296099 10.737558 10.503672 -9.3026148 0 1548600 -9.3026794 -9.3026794 -0.043913118 0.014351111 0.020659734 -0.1667502 -9.3026794 0 1548700 -9.3026835 -9.3026835 0.015301438 0.01790909 0.013158932 0.014836291 -9.3026835 0 1548800 -9.3026836 -9.3026836 0.0017779465 0.0057475622 0.0013780852 -0.001791808 -9.3026836 0 1548900 -9.3026836 -9.3026836 0.00022469316 0.00019108006 0.00059495779 -0.00011195837 -9.3026836 0 1549000 -9.3026836 -9.3026836 0.00019566738 -0.00010343302 0.0014043993 -0.0007139641 -9.3026836 0 1549052 -9.3026836 -9.3026836 1.2141709e-06 -2.2888044e-06 -2.2283458e-06 8.1596631e-06 -9.3026836 0 Loop time of 1.03291 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.30261482139 -9.30268356324 -9.30268356324 Force two-norm initial, final = 0.0461213 2.97283e-08 Force max component initial, final = 0.0283891 2.15727e-08 Final line search alpha, max atom move = 0.5 1.07863e-08 Iterations, force evaluations = 491 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9759 | 0.9759 | 0.9759 | 0.0 | 94.48 Neigh | 0.0033498 | 0.0033498 | 0.0033498 | 0.0 | 0.32 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 1.24 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.04026 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549052 -9.2995013 -9.2995013 5.9836749 -8.0760386 10.24416 15.782903 -9.2995013 0 1549100 -9.2996394 -9.2996394 0.97668128 1.378013 -0.1091682 1.661199 -9.2996394 0 1549200 -9.2996441 -9.2996441 0.033083683 0.052757838 0.017278896 0.029214315 -9.2996441 0 1549300 -9.2996441 -9.2996441 -0.021321025 -0.020497211 -0.029822879 -0.013642985 -9.2996441 0 1549400 -9.2996441 -9.2996441 0.0098529719 0.014877699 0.042712841 -0.028031625 -9.2996441 0 1549500 -9.2996441 -9.2996441 -0.0013517318 -0.0035172563 -0.0038249762 0.0032870372 -9.2996441 0 1549600 -9.2996441 -9.2996441 -0.00076705189 -0.0016071339 -0.0014380216 0.00074399974 -9.2996441 0 1549700 -9.2996441 -9.2996441 -0.00093482921 -0.0016864105 -0.0014503405 0.00033226337 -9.2996441 0 1549723 -9.2996441 -9.2996441 -0.0013230935 -0.0018693755 -0.0020264557 -7.3449402e-05 -9.2996441 0 Loop time of 2.12589 on 1 procs for 671 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 = -9.29950134103 -9.29964409748 -9.29964409748 Force two-norm initial, final = 0.0549935 7.39073e-06 Force max component initial, final = 0.0417343 5.3587e-06 Final line search alpha, max atom move = 1 5.3587e-06 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9839 | 1.9839 | 1.9839 | 0.0 | 93.32 Neigh | 0.013134 | 0.013134 | 0.013134 | 0.0 | 0.62 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 1.62 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.09365 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549723 -9.2961538 -9.2961538 6.5930424 -6.5848601 9.0100728 17.353915 -9.2961538 0 1549800 -9.296317 -9.296317 0.26788399 -0.3999241 0.73700902 0.46656705 -9.296317 0 1549900 -9.2963198 -9.2963198 -0.29988676 -0.55925089 -0.11537312 -0.22503628 -9.2963198 0 1550000 -9.2963206 -9.2963206 0.0061139197 -0.0096543232 -0.046860437 0.074856519 -9.2963206 0 1550100 -9.2963208 -9.2963208 -0.0024420766 -0.0021220682 -0.023941488 0.018737326 -9.2963208 0 1550200 -9.2963208 -9.2963208 -0.013359017 -0.0045196622 -0.023729837 -0.011827552 -9.2963208 0 1550300 -9.2963208 -9.2963208 -0.0013933907 -0.00032168447 -0.001098121 -0.0027603666 -9.2963208 0 1550400 -9.2963208 -9.2963208 -7.2999422e-06 0.00030956819 -0.00029845791 -3.3010107e-05 -9.2963208 0 1550428 -9.2963208 -9.2963208 6.2782436e-06 -9.6339876e-05 8.435437e-05 3.0820237e-05 -9.2963208 0 Loop time of 2.80013 on 1 procs for 705 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2961538322 -9.29632084814 -9.29632084814 Force two-norm initial, final = 0.0555721 4.02701e-07 Force max component initial, final = 0.0458976 2.54897e-07 Final line search alpha, max atom move = 0.5 1.27449e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6514 | 2.6514 | 2.6514 | 0.0 | 94.69 Neigh | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 0.18 Comm | 0.055031 | 0.055031 | 0.055031 | 0.0 | 1.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.03 Other | | 0.08782 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550428 -9.2930801 -9.2930801 6.1475852 -5.1010887 7.3809836 16.162861 -9.2930801 0 1550500 -9.2932198 -9.2932198 0.14469479 0.28246801 -0.12633953 0.27795589 -9.2932198 0 1550600 -9.2932227 -9.2932227 0.062207855 0.024900055 0.11220319 0.049520319 -9.2932227 0 1550700 -9.2932229 -9.2932229 0.019040902 0.016819165 0.020033496 0.020270044 -9.2932229 0 1550800 -9.2932229 -9.2932229 0.019283369 0.017177346 0.017598407 0.023074354 -9.2932229 0 1550900 -9.2932229 -9.2932229 -0.023041748 -0.017172738 -0.025382355 -0.026570149 -9.2932229 0 1551000 -9.2932229 -9.2932229 0.0011574314 0.0014171845 0.00071260431 0.0013425055 -9.2932229 0 1551100 -9.2932229 -9.2932229 -0.00026407651 -0.00011186984 -0.00036059033 -0.00031976937 -9.2932229 0 1551117 -9.2932229 -9.2932229 0.00056623152 6.3248324e-05 0.00066841024 0.00096703599 -9.2932229 0 Loop time of 1.50535 on 1 procs for 689 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29308008698 -9.29322292974 -9.29322292974 Force two-norm initial, final = 0.0498583 3.11948e-06 Force max component initial, final = 0.042757 2.55807e-06 Final line search alpha, max atom move = 1 2.55807e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4273 | 1.4273 | 0.0 | 94.81 Neigh | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.21 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 1.19 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.04 Other | | 0.05616 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1551117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551117 -9.2905668 -9.2905668 5.9843313 -3.6900458 5.5991098 16.04393 -9.2905668 0 1551200 -9.2906773 -9.2906773 -0.00017492679 0.0016327576 0.005487868 -0.007645406 -9.2906773 0 1551300 -9.2906777 -9.2906777 0.025048465 -0.0080734885 0.065003185 0.018215698 -9.2906777 0 1551400 -9.2906777 -9.2906777 -0.0023196498 -0.0012980459 -0.0038701298 -0.0017907737 -9.2906777 0 1551500 -9.2906777 -9.2906777 0.00087564422 0.00055166346 0.00083884202 0.0012364272 -9.2906777 0 1551573 -9.2906777 -9.2906777 0.00090720857 0.00098211363 0.0010481655 0.00069134659 -9.2906777 0 Loop time of 1.12332 on 1 procs for 456 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29056682238 -9.29067771302 -9.29067771302 Force two-norm initial, final = 0.0467171 4.23326e-06 Force max component initial, final = 0.0424514 2.7739e-06 Final line search alpha, max atom move = 1 2.7739e-06 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 91.86 Neigh | 0.0043583 | 0.0043583 | 0.0043583 | 0.0 | 0.39 Comm | 0.028294 | 0.028294 | 0.028294 | 0.0 | 2.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.04 Other | | 0.05826 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551573 -9.2887932 -9.2887932 3.2544235 -2.8952857 3.4342847 9.2242713 -9.2887932 0 1551600 -9.2888364 -9.2888364 0.033173513 0.24794346 0.046308267 -0.19473118 -9.2888364 0 1551700 -9.2888399 -9.2888399 -0.020607903 -0.0093935503 -0.019479391 -0.032950768 -9.2888399 0 1551800 -9.2888399 -9.2888399 -0.0018356451 -0.0042384388 -0.0014186177 0.00015012121 -9.2888399 0 1551900 -9.2888399 -9.2888399 -5.9660478e-05 -9.2350017e-05 -2.0666699e-05 -6.5964717e-05 -9.2888399 0 1551906 -9.2888399 -9.2888399 -0.00014365961 -6.1574555e-05 -0.0001162594 -0.00025314488 -9.2888399 0 Loop time of 0.741049 on 1 procs for 333 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2887931833 -9.28883991908 -9.28883991908 Force two-norm initial, final = 0.0276966 8.09673e-07 Force max component initial, final = 0.0244121 6.6993e-07 Final line search alpha, max atom move = 1 6.6993e-07 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70129 | 0.70129 | 0.70129 | 0.0 | 94.63 Neigh | 0.002804 | 0.002804 | 0.002804 | 0.0 | 0.38 Comm | 0.0089548 | 0.0089548 | 0.0089548 | 0.0 | 1.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.05 Other | | 0.02759 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1551906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551906 -9.2877979 -9.2877979 1.6261744 -1.7004848 1.6401128 4.9388951 -9.2877979 0 1552000 -9.2878108 -9.2878108 -0.08703466 -0.091812534 -0.40606287 0.23677142 -9.2878108 0 1552100 -9.2878113 -9.2878113 -0.07975383 -0.035882386 -0.079204579 -0.12417452 -9.2878113 0 1552200 -9.2878113 -9.2878113 0.016994374 0.040467013 -0.0046195222 0.01513563 -9.2878113 0 1552300 -9.2878113 -9.2878113 0.010870201 -0.0054965715 0.019568802 0.018538373 -9.2878113 0 1552400 -9.2878113 -9.2878113 0.0015452283 0.001391695 0.00079649637 0.0024474935 -9.2878113 0 1552500 -9.2878113 -9.2878113 0.00061936291 0.00103523 -0.00025974328 0.001082602 -9.2878113 0 1552593 -9.2878113 -9.2878113 -0.00021484934 -0.00032974211 8.9930504e-05 -0.00040473641 -9.2878113 0 Loop time of 1.48168 on 1 procs for 687 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28779789878 -9.28781131795 -9.28781131795 Force two-norm initial, final = 0.0147771 1.59412e-06 Force max component initial, final = 0.0130724 1.07124e-06 Final line search alpha, max atom move = 1 1.07124e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 94.55 Neigh | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.10 Comm | 0.023635 | 0.023635 | 0.023635 | 0.0 | 1.60 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.05491 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552593 -9.2876206 -9.2876206 0.26838914 -0.10270115 0.27834816 0.62952042 -9.2876206 0 1552600 -9.2876207 -9.2876207 -0.037560804 -0.058364652 -0.044804694 -0.0095130666 -9.2876207 0 1552700 -9.2876208 -9.2876208 0.0093453532 0.017488965 0.0074558656 0.0030912294 -9.2876208 0 1552800 -9.2876208 -9.2876208 0.00074719588 0.00068714116 0.0015558114 -1.3649379e-06 -9.2876208 0 1552900 -9.2876208 -9.2876208 4.0655367e-05 8.4469123e-05 5.2379369e-05 -1.4882391e-05 -9.2876208 0 1552948 -9.2876208 -9.2876208 -1.3954685e-07 9.8129034e-10 3.1926377e-07 -7.3888561e-07 -9.2876208 0 Loop time of 1.07744 on 1 procs for 355 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 = -9.28762061171 -9.28762080483 -9.28762080483 Force two-norm initial, final = 0.00187151 5.86578e-08 Force max component initial, final = 0.00166633 1.49669e-08 Final line search alpha, max atom move = 0.5 7.48343e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089717 | 0.0089717 | 0.0089717 | 0.0 | 0.83 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.03 Other | | 0.041 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552948 -9.2882576 -9.2882576 -1.0544511 1.4655529 -1.0308479 -3.5980583 -9.2882576 0 1553000 -9.288265 -9.288265 0.093511677 -0.19493298 0.18535545 0.29011256 -9.288265 0 1553100 -9.2882653 -9.2882653 -0.025180779 -0.048194021 -0.013242594 -0.014105721 -9.2882653 0 1553200 -9.2882653 -9.2882653 0.00079680556 -0.0043046418 0.0013780975 0.005316961 -9.2882653 0 1553300 -9.2882653 -9.2882653 6.0292032e-05 3.5671444e-05 2.4210666e-05 0.00012099399 -9.2882653 0 1553302 -9.2882653 -9.2882653 -3.7897011e-05 -6.1331169e-05 0.00014759564 -0.00019995551 -9.2882653 0 Loop time of 1.62459 on 1 procs for 354 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28825758808 -9.28826528144 -9.28826528144 Force two-norm initial, final = 0.0108607 7.85889e-07 Force max component initial, final = 0.0095241 5.29295e-07 Final line search alpha, max atom move = 0.5 2.64648e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5372 | 1.5372 | 1.5372 | 0.0 | 94.62 Neigh | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.13 Comm | 0.0097747 | 0.0097747 | 0.0097747 | 0.0 | 0.60 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.02 Other | | 0.07505 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553302 -9.2897077 -9.2897077 -3.2334231 2.2030148 -3.3715667 -8.5317174 -9.2897077 0 1553400 -9.2897465 -9.2897465 0.036266257 0.11334444 -0.089034185 0.084488516 -9.2897465 0 1553500 -9.289747 -9.289747 -0.046952347 -0.020736457 -0.073157384 -0.0469632 -9.289747 0 1553600 -9.289747 -9.289747 0.0033708897 0.0091733662 0.0045838144 -0.0036445115 -9.289747 0 1553700 -9.289747 -9.289747 0.00040943444 1.7868549e-05 5.4432688e-05 0.0011560021 -9.289747 0 1553800 -9.289747 -9.289747 0.0003881691 0.00074260475 0.00067701233 -0.00025510977 -9.289747 0 1553871 -9.289747 -9.289747 4.5595598e-05 2.5402255e-06 -8.1855349e-06 0.0001424321 -9.289747 0 Loop time of 2.48475 on 1 procs for 569 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28970774891 -9.28974696389 -9.28974696389 Force two-norm initial, final = 0.0254173 4.37766e-07 Force max component initial, final = 0.0225826 3.77011e-07 Final line search alpha, max atom move = 1 3.77011e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3685 | 2.3685 | 2.3685 | 0.0 | 95.32 Neigh | 0.0053251 | 0.0053251 | 0.0053251 | 0.0 | 0.21 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 0.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.02 Other | | 0.09527 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1553871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553871 -9.29195 -9.29195 -3.075654 4.6279024 -4.0704156 -9.7844488 -9.29195 0 1553900 -9.2920182 -9.2920182 -0.068517387 -0.17977259 -0.039414943 0.013635368 -9.2920182 0 1554000 -9.2920225 -9.2920225 0.00029356446 -0.0095624825 0.0045979441 0.0058452317 -9.2920225 0 1554100 -9.2920225 -9.2920225 -0.0013721636 0.00038596129 -0.00074715601 -0.0037552961 -9.2920225 0 1554184 -9.2920225 -9.2920225 -0.00031163949 -0.00059466919 -0.00063678249 0.00029653321 -9.2920225 0 Loop time of 0.783985 on 1 procs for 313 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29194998494 -9.29202252155 -9.29202252155 Force two-norm initial, final = 0.0313068 2.44e-06 Force max component initial, final = 0.0258953 1.68513e-06 Final line search alpha, max atom move = 1 1.68513e-06 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74475 | 0.74475 | 0.74475 | 0.0 | 95.00 Neigh | 0.0027742 | 0.0027742 | 0.0027742 | 0.0 | 0.35 Comm | 0.0086951 | 0.0086951 | 0.0086951 | 0.0 | 1.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.04 Other | | 0.02743 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1554184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554184 -9.2948212 -9.2948212 -5.3991424 4.3416392 -6.2609374 -14.278129 -9.2948212 0 1554200 -9.2949244 -9.2949244 -1.6172019 0.19747894 -0.50025275 -4.5488318 -9.2949244 0 1554300 -9.2949427 -9.2949427 -0.30405355 -0.42943018 -0.14533291 -0.33739754 -9.2949427 0 1554400 -9.2949442 -9.2949442 -0.028983989 -0.090245171 0.078496263 -0.075203058 -9.2949442 0 1554500 -9.2949447 -9.2949447 0.12651254 0.037455701 0.19422735 0.14785456 -9.2949447 0 1554600 -9.2949453 -9.2949453 0.026238409 0.065608368 0.0079543246 0.0051525346 -9.2949453 0 1554700 -9.2949453 -9.2949453 0.010759625 0.0037926574 0.020873428 0.0076127906 -9.2949453 0 1554800 -9.2949453 -9.2949453 0.0012432682 0.0026933518 -0.0015477711 0.0025842238 -9.2949453 0 1554900 -9.2949453 -9.2949453 0.00034626526 0.00037133923 0.0002952168 0.00037223974 -9.2949453 0 1554930 -9.2949453 -9.2949453 -0.00018196952 0.00047842414 -0.0010674924 4.315965e-05 -9.2949453 0 Loop time of 1.98034 on 1 procs for 746 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29482118434 -9.29494533073 -9.29494533073 Force two-norm initial, final = 0.0436653 3.13435e-06 Force max component initial, final = 0.0377828 2.82438e-06 Final line search alpha, max atom move = 1 2.82438e-06 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8714 | 1.8714 | 1.8714 | 0.0 | 94.50 Neigh | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 0.15 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 1.05 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.04 Other | | 0.08412 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1554930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554930 -9.2980517 -9.2980517 -6.5691455 4.5565198 -7.7136079 -16.550348 -9.2980517 0 1555000 -9.2982121 -9.2982121 0.68979347 0.85507092 0.9724516 0.24185789 -9.2982121 0 1555100 -9.2982131 -9.2982131 -0.0088021774 -0.072671771 -0.015332398 0.061597636 -9.2982131 0 1555200 -9.2982132 -9.2982132 0.006596109 0.0089762927 0.01455321 -0.0037411756 -9.2982132 0 1555300 -9.2982132 -9.2982132 0.0010212002 0.00083766224 0.0021731391 5.2799123e-05 -9.2982132 0 1555400 -9.2982132 -9.2982132 -0.00012507193 -0.00063405922 -0.00044700685 0.00070585029 -9.2982132 0 1555463 -9.2982132 -9.2982132 0.00019536267 7.69777e-05 0.0001567231 0.00035238722 -9.2982132 0 Loop time of 1.37598 on 1 procs for 533 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29805174039 -9.29821317084 -9.29821317084 Force two-norm initial, final = 0.0507003 1.04108e-06 Force max component initial, final = 0.0437865 9.32334e-07 Final line search alpha, max atom move = 1 9.32334e-07 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3048 | 1.3048 | 1.3048 | 0.0 | 94.83 Neigh | 0.0074425 | 0.0074425 | 0.0074425 | 0.0 | 0.54 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 1.11 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.04777 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1555463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555463 -9.301222 -9.301222 -5.6989862 6.9789798 -8.9942594 -15.081679 -9.301222 0 1555500 -9.3013542 -9.3013542 0.03498836 -0.065216618 0.54880869 -0.378627 -9.3013542 0 1555600 -9.3013624 -9.3013624 -0.2031378 -0.32401914 0.3513679 -0.63676216 -9.3013624 0 1555700 -9.3013641 -9.3013641 0.14214002 0.20843707 0.12657709 0.09140592 -9.3013641 0 1555800 -9.3013651 -9.3013651 -0.13245756 -0.06416948 -0.27859861 -0.054604579 -9.3013651 0 1555900 -9.301366 -9.301366 0.010814858 0.0093960602 0.018394373 0.0046541418 -9.301366 0 1556000 -9.301366 -9.301366 0.001511917 0.0032489019 0.0016666524 -0.00037980325 -9.301366 0 1556100 -9.301366 -9.301366 0.00071337687 0.0012471997 0.0005775135 0.00031541744 -9.301366 0 1556200 -9.301366 -9.301366 0.0012404217 0.00047808738 0.0013237275 0.0019194501 -9.301366 0 1556245 -9.301366 -9.301366 1.888306e-05 0.00028622406 0.00012629952 -0.0003558744 -9.301366 0 Loop time of 2.02634 on 1 procs for 782 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30122203773 -9.30136602914 -9.30136602914 Force two-norm initial, final = 0.0508044 1.29326e-06 Force max component initial, final = 0.0398912 9.41345e-07 Final line search alpha, max atom move = 1 9.41345e-07 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 93.91 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 0.94 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 1.06 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.04 Other | | 0.08191 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1556245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556245 -9.3036142 -9.3036142 -4.5488553 7.5868707 -9.8695095 -11.363927 -9.3036142 0 1556300 -9.3036934 -9.3036934 0.80045663 0.34306299 1.1012888 0.9570181 -9.3036934 0 1556400 -9.3036969 -9.3036969 0.11767506 -0.021200846 0.47758912 -0.10336311 -9.3036969 0 1556500 -9.3036978 -9.3036978 0.10035169 0.12742344 -0.069375873 0.2430075 -9.3036978 0 1556600 -9.3036986 -9.3036986 -0.00092144027 -0.021775255 0.005556934 0.013454 -9.3036986 0 1556700 -9.3036988 -9.3036988 -0.0022996132 -0.0013008289 0.00060344989 -0.0062014606 -9.3036988 0 1556792 -9.3036988 -9.3036988 -9.8109578e-05 -0.00010785794 -8.6123854e-05 -0.00010034694 -9.3036988 0 Loop time of 1.29095 on 1 procs for 547 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30361417714 -9.30369882632 -9.30369882632 Force two-norm initial, final = 0.0451072 6.26529e-07 Force max component initial, final = 0.0300515 2.85113e-07 Final line search alpha, max atom move = 1 2.85113e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 94.35 Neigh | 0.004389 | 0.004389 | 0.004389 | 0.0 | 0.34 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 1.17 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.04 Other | | 0.05282 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1556792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556792 -9.30438 -9.30438 -1.2610919 9.6879285 -10.097416 -3.3737883 -9.30438 0 1556800 -9.3043916 -9.3043916 -0.071888605 -0.13435837 -0.070619934 -0.010687512 -9.3043916 0 1556900 -9.3043938 -9.3043938 -0.061381619 -0.067327037 -0.035880907 -0.080936915 -9.3043938 0 1557000 -9.3043938 -9.3043938 -0.0073507044 0.013139301 0.0076929176 -0.042884332 -9.3043938 0 1557100 -9.3043938 -9.3043938 -0.011731807 -0.011488194 -0.011044228 -0.012662998 -9.3043938 0 1557200 -9.3043938 -9.3043938 0.0011837103 0.0027993883 0.0010600455 -0.00030830295 -9.3043938 0 1557300 -9.3043938 -9.3043938 2.6718764e-06 3.4021718e-05 -5.219629e-05 2.6190201e-05 -9.3043938 0 1557346 -9.3043938 -9.3043938 8.1672926e-06 3.9377743e-06 7.68229e-06 1.2881814e-05 -9.3043938 0 Loop time of 1.38931 on 1 procs for 554 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30437998265 -9.30439384029 -9.30439384029 Force two-norm initial, final = 0.0381151 4.4391e-08 Force max component initial, final = 0.0266979 3.40605e-08 Final line search alpha, max atom move = 1 3.40605e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3 | 1.3 | 1.3 | 0.0 | 93.57 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 1.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.04 Other | | 0.07284 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557346 -9.3026423 -9.3026423 3.5655892 10.725355 -8.8262407 8.7976532 -9.3026423 0 1557400 -9.3026921 -9.3026921 0.11802273 -0.18595154 0.24569042 0.29432932 -9.3026921 0 1557500 -9.302693 -9.302693 0.016626748 0.065103489 -0.00040172824 -0.014821515 -9.302693 0 1557600 -9.3026931 -9.3026931 0.010908899 0.046034599 -0.013477996 0.00017009568 -9.3026931 0 1557700 -9.3026931 -9.3026931 -0.0006458338 -0.00059809743 -0.00059397172 -0.00074543226 -9.3026931 0 1557800 -9.3026931 -9.3026931 -0.00074022905 -0.0010105443 -0.00047034131 -0.00073980154 -9.3026931 0 1557900 -9.3026931 -9.3026931 -0.0013309735 -0.0021210432 -0.00080079076 -0.0010710867 -9.3026931 0 1558000 -9.3026931 -9.3026931 -8.6280635e-05 -0.00013176423 -2.9484809e-05 -9.7592863e-05 -9.3026931 0 1558052 -9.3026931 -9.3026931 -4.9357061e-09 6.1454973e-08 -2.3260834e-08 -5.3001257e-08 -9.3026931 0 Loop time of 1.76946 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30264227493 -9.30269311697 -9.30269311697 Force two-norm initial, final = 0.0438043 2.93854e-08 Force max component initial, final = 0.028357 7.23712e-09 Final line search alpha, max atom move = 0.5 3.61856e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6857 | 1.6857 | 1.6857 | 0.0 | 95.26 Neigh | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.09 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 1.08 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.04 Other | | 0.06234 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558052 -9.298081 -9.298081 8.5385991 10.362195 -7.9315571 23.18516 -9.298081 0 1558100 -9.2983681 -9.2983681 -0.32705743 -0.36861496 -0.34529308 -0.26726425 -9.2983681 0 1558200 -9.2983778 -9.2983778 0.18634041 0.091385401 0.26860588 0.19902995 -9.2983778 0 1558300 -9.2983779 -9.2983779 -0.019596223 -0.020995058 -0.014622523 -0.023171086 -9.2983779 0 1558400 -9.2983779 -9.2983779 -0.0014761373 0.00093577611 -0.0089331097 0.0035689216 -9.2983779 0 1558500 -9.2983779 -9.2983779 -0.00065835197 -0.0002408679 0.00019617135 -0.0019303594 -9.2983779 0 1558600 -9.2983779 -9.2983779 -3.099669e-06 3.8427247e-05 4.1669427e-05 -8.9395681e-05 -9.2983779 0 1558601 -9.2983779 -9.2983779 -0.00021563183 -0.00020738369 -0.00024781451 -0.00019169729 -9.2983779 0 Loop time of 1.46477 on 1 procs for 549 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29808100014 -9.29837794547 -9.29837794547 Force two-norm initial, final = 0.0717622 9.97706e-07 Force max component initial, final = 0.0613069 6.55606e-07 Final line search alpha, max atom move = 1 6.55606e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 92.89 Neigh | 0.0069242 | 0.0069242 | 0.0069242 | 0.0 | 0.47 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 1.08 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.04 Other | | 0.08079 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1558601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558601 -9.291231 -9.291231 13.579216 9.2708096 -5.3519608 36.818799 -9.291231 0 1558700 -9.2919268 -9.2919268 0.056065587 -0.8317205 0.9145781 0.085339155 -9.2919268 0 1558800 -9.2919309 -9.2919309 0.23996228 0.48415301 0.10556922 0.13016461 -9.2919309 0 1558900 -9.2919312 -9.2919312 -0.03972917 -0.10050241 0.044263781 -0.062948879 -9.2919312 0 1559000 -9.2919313 -9.2919313 -0.041892343 -0.053471335 -0.069673526 -0.0025321685 -9.2919313 0 1559100 -9.2919314 -9.2919314 0.004988232 0.015409008 0.0084676389 -0.0089119509 -9.2919314 0 1559200 -9.2919314 -9.2919314 -0.00057434673 -0.00061732264 -0.0086167317 0.0075110142 -9.2919314 0 1559300 -9.2919314 -9.2919314 -0.0010218183 0.003125516 -0.00093317211 -0.005257799 -9.2919314 0 1559400 -9.2919314 -9.2919314 0.0010738925 0.0011677556 0.00072057127 0.0013333505 -9.2919314 0 1559500 -9.2919314 -9.2919314 -0.00020221706 -0.0001513176 -0.00021391845 -0.00024141513 -9.2919314 0 1559533 -9.2919314 -9.2919314 4.3240742e-05 7.8656412e-05 0.00011990692 -6.8841103e-05 -9.2919314 0 Loop time of 2.74471 on 1 procs for 932 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 = -9.29123099888 -9.29193138737 -9.29193138737 Force two-norm initial, final = 0.103837 4.34288e-07 Force max component initial, final = 0.0973847 3.1734e-07 Final line search alpha, max atom move = 1 3.1734e-07 Iterations, force evaluations = 932 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5973 | 2.5973 | 2.5973 | 0.0 | 94.63 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 0.43 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 0.96 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.1082 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 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 : 1559533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559533 -9.2832547 -9.2832547 16.264152 6.77152 -3.991707 46.012642 -9.2832547 0 1559600 -9.2842676 -9.2842676 -1.7337742 -1.7986343 -3.1286466 -0.2740417 -9.2842676 0 1559700 -9.2842792 -9.2842792 0.052646169 0.020570521 0.073740589 0.063627398 -9.2842792 0 1559800 -9.2842796 -9.2842796 0.034770806 0.020194699 0.050557531 0.033560188 -9.2842796 0 1559900 -9.2842798 -9.2842798 -0.075029317 -0.035247107 -0.12835892 -0.061481922 -9.2842798 0 1560000 -9.2842799 -9.2842799 -0.0010335454 -0.0011708201 -0.00096698254 -0.00096283339 -9.2842799 0 1560100 -9.2842799 -9.2842799 4.6663265e-05 0.0002503179 6.6279905e-05 -0.00017660801 -9.2842799 0 1560200 -9.2842799 -9.2842799 3.7968984e-06 2.9932796e-06 -3.9886899e-06 1.2386105e-05 -9.2842799 0 1560239 -9.2842799 -9.2842799 -2.519096e-08 -3.3565741e-08 -2.3861376e-08 -1.8145764e-08 -9.2842799 0 Loop time of 1.57503 on 1 procs for 706 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2832546805 -9.28427986785 -9.28427986785 Force two-norm initial, final = 0.126543 5.68624e-09 Force max component initial, final = 0.121759 1.49715e-09 Final line search alpha, max atom move = 0.5 7.48577e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 94.88 Neigh | 0.0062606 | 0.0062606 | 0.0062606 | 0.0 | 0.40 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.05551 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1560239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560239 -9.2750755 -9.2750755 18.059681 4.6721997 -1.7731107 51.279956 -9.2750755 0 1560300 -9.2762582 -9.2762582 -0.69714175 -0.92259878 -0.5175399 -0.65128658 -9.2762582 0 1560400 -9.2762786 -9.2762786 -0.066156842 0.094744583 -0.28263715 -0.010577956 -9.2762786 0 1560500 -9.276279 -9.276279 0.071684271 0.078413325 0.14999808 -0.013358591 -9.276279 0 1560600 -9.2762791 -9.2762791 0.00022224949 -0.0013925702 -0.0019243177 0.0039836363 -9.2762791 0 1560700 -9.2762791 -9.2762791 -0.011887 -0.020962185 -0.0039954252 -0.010703388 -9.2762791 0 1560800 -9.2762791 -9.2762791 -0.01455987 -0.0193638 -0.010254426 -0.014061382 -9.2762791 0 1560900 -9.2762791 -9.2762791 -0.023608745 -0.020414348 -0.026157712 -0.024254175 -9.2762791 0 1561000 -9.2762791 -9.2762791 -0.0056167883 -0.0088107437 0.0038703256 -0.011909947 -9.2762791 0 1561100 -9.2762791 -9.2762791 0.00065425635 0.0018683151 0.00029637854 -0.00020192461 -9.2762791 0 1561200 -9.2762791 -9.2762791 1.1851674e-05 1.789483e-05 -9.8823395e-06 2.754253e-05 -9.2762791 0 1561300 -9.2762791 -9.2762791 2.5717564e-06 1.2455867e-06 3.5720018e-06 2.8976807e-06 -9.2762791 0 1561400 -9.2762791 -9.2762791 1.7967146e-08 4.6085734e-08 -3.4753987e-08 4.256969e-08 -9.2762791 0 1561500 -9.2762791 -9.2762791 -3.2225563e-09 1.1783539e-09 -3.7580836e-09 -7.0879392e-09 -9.2762791 0 1561600 -9.2762791 -9.2762791 2.8960775e-12 5.649326e-11 2.7282317e-11 -7.5087344e-11 -9.2762791 0 1561611 -9.2762791 -9.2762791 -6.1477437e-11 -8.3754744e-11 -6.8492157e-11 -3.2185411e-11 -9.2762791 0 Loop time of 2.95214 on 1 procs for 1372 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27507549248 -9.27627913335 -9.27627913335 Force two-norm initial, final = 0.139622 3.35056e-13 Force max component initial, final = 0.135773 2.21927e-13 Final line search alpha, max atom move = 1 2.21927e-13 Iterations, force evaluations = 1372 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 94.41 Neigh | 0.015219 | 0.015219 | 0.015219 | 0.0 | 0.52 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 1.23 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.05 Other | | 0.112 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561611 -9.2674394 -9.2674394 16.069612 0.79378202 -1.8776288 49.292682 -9.2674394 0 1561700 -9.268559 -9.268559 -0.11639887 -0.20646947 -0.079003227 -0.063723929 -9.268559 0 1561800 -9.2685675 -9.2685675 0.060735348 0.10190643 -0.047403629 0.12770325 -9.2685675 0 1561900 -9.2685677 -9.2685677 -0.0087536408 -0.0030874908 -0.0022047812 -0.02096865 -9.2685677 0 1562000 -9.2685677 -9.2685677 -0.00094179146 -0.00093772374 0.0013734215 -0.0032610721 -9.2685677 0 1562097 -9.2685677 -9.2685677 1.2518082e-06 4.2209849e-05 -5.390146e-05 1.5447036e-05 -9.2685677 0 Loop time of 1.06251 on 1 procs for 486 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26743941593 -9.26856767932 -9.26856767932 Force two-norm initial, final = 0.13385 2.85705e-07 Force max component initial, final = 0.130597 1.4289e-07 Final line search alpha, max atom move = 1 1.4289e-07 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99433 | 0.99433 | 0.99433 | 0.0 | 93.58 Neigh | 0.013913 | 0.013913 | 0.013913 | 0.0 | 1.31 Comm | 0.013595 | 0.013595 | 0.013595 | 0.0 | 1.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.04012 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562097 -9.26055 -9.26055 14.797441 -0.029913077 -1.4813047 45.90354 -9.26055 0 1562100 -9.2606319 -9.2606319 12.123679 6.2544007 5.3130941 24.803542 -9.2606319 0 1562200 -9.2615408 -9.2615408 0.11090248 -0.21621108 0.47049964 0.078418886 -9.2615408 0 1562300 -9.2615436 -9.2615436 0.021246211 0.12973883 -0.13703748 0.071037279 -9.2615436 0 1562400 -9.2615443 -9.2615443 -0.13447513 -0.23054608 -0.033576667 -0.13930265 -9.2615443 0 1562500 -9.2615446 -9.2615446 -0.032087469 -0.10809414 -0.070582748 0.082414484 -9.2615446 0 1562600 -9.2615447 -9.2615447 0.00052595745 -0.012570539 0.031534706 -0.017386294 -9.2615447 0 1562700 -9.2615448 -9.2615448 0.025930316 -0.031389282 -0.016087851 0.12526808 -9.2615448 0 1562800 -9.2615448 -9.2615448 0.00071975145 0.0019999986 0.0016181127 -0.001458857 -9.2615448 0 1562900 -9.2615448 -9.2615448 -0.00096182538 0.00062907189 -0.0037910915 0.00027654347 -9.2615448 0 1563000 -9.2615448 -9.2615448 6.9736419e-05 5.9260624e-05 4.9562418e-05 0.00010038621 -9.2615448 0 1563010 -9.2615448 -9.2615448 0.00035418658 0.00050793517 0.00018776475 0.00036685981 -9.2615448 0 Loop time of 2.3652 on 1 procs for 913 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 = -9.26054995064 -9.26154477928 -9.26154477928 Force two-norm initial, final = 0.124671 1.73847e-06 Force max component initial, final = 0.121693 1.34751e-06 Final line search alpha, max atom move = 1 1.34751e-06 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2357 | 2.2357 | 2.2357 | 0.0 | 94.53 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 0.52 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 1.03 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.04 Other | | 0.09166 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 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 : 1563010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563010 -9.2545324 -9.2545324 13.412866 -1.3975408 -0.71852801 42.354666 -9.2545324 0 1563100 -9.2553436 -9.2553436 0.17227097 0.36399102 -0.013239466 0.16606136 -9.2553436 0 1563200 -9.2553487 -9.2553487 -0.1391921 -0.093143848 -0.072930326 -0.25150211 -9.2553487 0 1563300 -9.2553488 -9.2553488 0.061639769 0.06098351 0.055096026 0.06883977 -9.2553488 0 1563400 -9.2553489 -9.2553489 0.024966043 0.036006592 0.039233851 -0.00034231299 -9.2553489 0 1563500 -9.255349 -9.255349 0.11410267 0.10321008 0.12131005 0.11778789 -9.255349 0 1563600 -9.255349 -9.255349 0.0091364775 0.00472662 0.0039045983 0.018778214 -9.255349 0 1563700 -9.255349 -9.255349 3.533974e-06 -0.0028996092 -0.005274506 0.0081847171 -9.255349 0 1563800 -9.255349 -9.255349 -0.0028520893 -0.0041014222 -0.0019264377 -0.0025284079 -9.255349 0 1563900 -9.255349 -9.255349 -0.00010654471 -3.7449634e-05 -0.00016387199 -0.0001183125 -9.255349 0 1564000 -9.255349 -9.255349 -3.2480312e-06 -3.6415645e-05 -3.0025914e-05 5.6697465e-05 -9.255349 0 1564065 -9.255349 -9.255349 2.434763e-06 -3.1425741e-07 5.9264944e-06 1.6920521e-06 -9.255349 0 Loop time of 2.40078 on 1 procs for 1055 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 = -9.25453240753 -9.25534899055 -9.25534899055 Force two-norm initial, final = 0.114972 4.10845e-08 Force max component initial, final = 0.112353 1.57287e-08 Final line search alpha, max atom move = 0.5 7.86436e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 94.04 Neigh | 0.0073097 | 0.0073097 | 0.0073097 | 0.0 | 0.30 Comm | 0.043349 | 0.043349 | 0.043349 | 0.0 | 1.81 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.04 Other | | 0.09135 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1564065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564065 -9.2493458 -9.2493458 12.208898 -1.4003971 -0.1750511 38.202142 -9.2493458 0 1564100 -9.2499611 -9.2499611 -1.8294032 0.85564809 -4.3215577 -2.0223 -9.2499611 0 1564200 -9.2499958 -9.2499958 -1.1196414 -0.96692143 -2.124613 -0.26738967 -9.2499958 0 1564300 -9.2499974 -9.2499974 0.15001062 0.047280279 0.16939815 0.23335344 -9.2499974 0 1564400 -9.2499977 -9.2499977 -0.0099277726 0.058162279 0.032478895 -0.12042449 -9.2499977 0 1564500 -9.2499978 -9.2499978 -0.16284311 -0.23400421 -0.10715176 -0.14737336 -9.2499978 0 1564600 -9.2499979 -9.2499979 -0.0065169367 -0.0084815504 -0.011201947 0.00013268746 -9.2499979 0 1564700 -9.2499979 -9.2499979 -0.00031652345 -0.00035473544 -0.0006751073 8.0272405e-05 -9.2499979 0 1564800 -9.2499979 -9.2499979 -0.00013841768 -3.9466695e-05 5.7688399e-06 -0.00038155518 -9.2499979 0 1564814 -9.2499979 -9.2499979 -2.8441258e-05 1.0090097e-05 -1.5823495e-05 -7.9590377e-05 -9.2499979 0 Loop time of 1.66302 on 1 procs for 749 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24934579251 -9.24999787175 -9.24999787175 Force two-norm initial, final = 0.103623 3.42348e-07 Force max component initial, final = 0.101393 2.1124e-07 Final line search alpha, max atom move = 1 2.1124e-07 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 93.17 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 1.03 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 1.24 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.04 Other | | 0.07492 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 40 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 : 1564814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564814 -9.2449874 -9.2449874 10.338172 -1.6978787 -0.047813634 32.760208 -9.2449874 0 1564900 -9.2454664 -9.2454664 -1.3767441 -0.35337168 -3.1629713 -0.61388934 -9.2454664 0 1565000 -9.2454703 -9.2454703 -0.12633944 -0.15850451 -0.17956597 -0.040947854 -9.2454703 0 1565100 -9.2454705 -9.2454705 0.00065248386 0.15123993 -0.008888076 -0.1403944 -9.2454705 0 1565200 -9.2454705 -9.2454705 0.0010092325 -0.00081589089 -0.00037816621 0.0042217547 -9.2454705 0 1565300 -9.2454705 -9.2454705 0.00058383189 0.00065752262 0.00053392674 0.00056004632 -9.2454705 0 1565395 -9.2454705 -9.2454705 -0.00017577356 -0.00017008084 -0.0001629836 -0.00019425624 -9.2454705 0 Loop time of 1.49096 on 1 procs for 581 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 = -9.24498735412 -9.24547049356 -9.24547049356 Force two-norm initial, final = 0.0889164 8.28652e-07 Force max component initial, final = 0.0869947 5.15846e-07 Final line search alpha, max atom move = 1 5.15846e-07 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 94.07 Neigh | 0.0067554 | 0.0067554 | 0.0067554 | 0.0 | 0.45 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 1.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.06518 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1565395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565395 -9.2413926 -9.2413926 8.5287215 -1.739194 0.013654438 27.311704 -9.2413926 0 1565400 -9.2415814 -9.2415814 -29.281667 -32.980707 -32.553364 -22.31093 -9.2415814 0 1565500 -9.2417216 -9.2417216 0.016097099 -0.23253699 0.015620426 0.26520786 -9.2417216 0 1565600 -9.2417275 -9.2417275 0.13648359 0.062240477 0.17965357 0.16755674 -9.2417275 0 1565700 -9.2417296 -9.2417296 0.14389117 0.11114628 0.25230312 0.068224113 -9.2417296 0 1565800 -9.2417316 -9.2417316 -0.060849924 0.012102881 -0.12358248 -0.071070169 -9.2417316 0 1565900 -9.2417319 -9.2417319 -0.041883594 -0.11103083 0.029070334 -0.04369028 -9.2417319 0 1566000 -9.241732 -9.241732 -0.01772034 -0.0048955659 -0.04246149 -0.0058039641 -9.241732 0 1566100 -9.241732 -9.241732 -0.0037342171 -0.00075793199 -0.0032554595 -0.0071892598 -9.241732 0 1566200 -9.241732 -9.241732 0.0022254404 -0.00047813017 0.00043764608 0.0067168052 -9.241732 0 1566300 -9.241732 -9.241732 -0.00032314534 -0.00016038185 -0.00014983518 -0.000659219 -9.241732 0 1566400 -9.241732 -9.241732 4.2731051e-05 3.6270179e-05 3.0130159e-05 6.1792814e-05 -9.241732 0 1566500 -9.241732 -9.241732 -2.4910137e-08 -1.2238156e-08 6.4550347e-09 -6.8947289e-08 -9.241732 0 1566525 -9.241732 -9.241732 -1.3987325e-08 1.3277596e-09 -2.0463079e-08 -2.2826654e-08 -9.241732 0 Loop time of 3.06978 on 1 procs for 1130 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24139261101 -9.24173202261 -9.24173202261 Force two-norm initial, final = 0.0741771 2.79387e-10 Force max component initial, final = 0.0725593 8.87837e-11 Final line search alpha, max atom move = 0.5 4.43918e-11 Iterations, force evaluations = 1130 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9197 | 2.9197 | 2.9197 | 0.0 | 95.11 Neigh | 0.0040669 | 0.0040669 | 0.0040669 | 0.0 | 0.13 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 0.99 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.04 Other | | 0.1143 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1566525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566525 -9.2385149 -9.2385149 6.812273 -1.6000755 0.036899553 21.999995 -9.2385149 0 1566600 -9.238735 -9.238735 0.25540052 0.40000988 -0.082578916 0.4487706 -9.238735 0 1566700 -9.2387375 -9.2387375 -0.035602576 0.008226772 -0.0074059232 -0.10762858 -9.2387375 0 1566800 -9.2387378 -9.2387378 -0.014655118 -0.017079795 -0.041190463 0.014304903 -9.2387378 0 1566900 -9.238738 -9.238738 -0.0056219406 0.014968068 -0.0032220313 -0.028611859 -9.238738 0 1567000 -9.238738 -9.238738 -0.0016143925 -0.0030749437 -0.0028425987 0.0010743649 -9.238738 0 1567100 -9.238738 -9.238738 -0.0022665453 -0.0020881756 -0.0027430756 -0.0019683847 -9.238738 0 1567200 -9.238738 -9.238738 -0.00062745781 -0.00010529675 -0.00026079124 -0.0015162855 -9.238738 0 1567262 -9.238738 -9.238738 1.2364774e-06 -1.8106303e-05 2.0913908e-05 9.018263e-07 -9.238738 0 Loop time of 1.80253 on 1 procs for 737 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23851485984 -9.23873796308 -9.23873796308 Force two-norm initial, final = 0.0597873 9.30811e-08 Force max component initial, final = 0.0584705 5.56e-08 Final line search alpha, max atom move = 0.5 2.78e-08 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7069 | 1.7069 | 1.7069 | 0.0 | 94.69 Neigh | 0.0066118 | 0.0066118 | 0.0066118 | 0.0 | 0.37 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 1.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.068 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567262 -9.2363115 -9.2363115 5.1939224 -1.3396273 0.037893368 16.883501 -9.2363115 0 1567300 -9.2364366 -9.2364366 -0.3139954 -1.4153888 -0.30918348 0.7825861 -9.2364366 0 1567400 -9.2364448 -9.2364448 0.0026536898 0.0011283606 0.048696223 -0.041863514 -9.2364448 0 1567500 -9.2364448 -9.2364448 0.00010066532 -0.0004214629 0.00065221345 7.1245422e-05 -9.2364448 0 1567600 -9.2364448 -9.2364448 0.00014206829 -0.00043642541 0.0011314218 -0.00026879152 -9.2364448 0 1567700 -9.2364448 -9.2364448 -2.0749414e-05 -0.00021067097 0.00044276159 -0.00029433886 -9.2364448 0 1567800 -9.2364448 -9.2364448 -8.5145311e-06 -2.9785067e-05 -9.4840332e-06 1.3725506e-05 -9.2364448 0 1567809 -9.2364448 -9.2364448 1.2688258e-05 6.2490769e-06 1.8879393e-05 1.2936305e-05 -9.2364448 0 Loop time of 1.39719 on 1 procs for 547 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23631146234 -9.23644478818 -9.23644478818 Force two-norm initial, final = 0.045906 6.86576e-08 Force max component initial, final = 0.0448865 5.02042e-08 Final line search alpha, max atom move = 1 5.02042e-08 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.296 | 1.296 | 1.296 | 0.0 | 92.76 Neigh | 0.0059025 | 0.0059025 | 0.0059025 | 0.0 | 0.42 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 1.26 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.04 Other | | 0.07707 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1567809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567809 -9.2347473 -9.2347473 3.6665337 -1.0017256 0.026544031 11.974783 -9.2347473 0 1567900 -9.2348153 -9.2348153 0.022206508 0.017342191 0.019229996 0.030047337 -9.2348153 0 1568000 -9.2348154 -9.2348154 0.0073163994 0.012022562 0.0036168248 0.0063098112 -9.2348154 0 1568100 -9.2348154 -9.2348154 0.0011736929 -0.0020650329 -0.0012749547 0.0068610661 -9.2348154 0 1568200 -9.2348154 -9.2348154 0.00073331056 0.00085205321 0.00072008577 0.00062779268 -9.2348154 0 1568300 -9.2348154 -9.2348154 3.6047403e-05 0.00011247613 9.1907071e-05 -9.6240992e-05 -9.2348154 0 1568400 -9.2348154 -9.2348154 -2.9377314e-05 -8.7622716e-06 5.616655e-06 -8.4986325e-05 -9.2348154 0 1568451 -9.2348154 -9.2348154 -4.8109866e-05 -0.00012109541 -0.00010122613 7.7991938e-05 -9.2348154 0 Loop time of 2.27701 on 1 procs for 642 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23474727324 -9.23481540957 -9.23481540957 Force two-norm initial, final = 0.032571 4.71195e-07 Force max component initial, final = 0.0318442 3.22089e-07 Final line search alpha, max atom move = 1 3.22089e-07 Iterations, force evaluations = 642 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1759 | 2.1759 | 2.1759 | 0.0 | 95.56 Neigh | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.10 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 0.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.08163 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 1568451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568451 -9.2337964 -9.2337964 2.2166426 -0.61990476 0.008530733 7.261302 -9.2337964 0 1568500 -9.2338213 -9.2338213 -0.57810666 -0.1933486 -0.86990832 -0.67106306 -9.2338213 0 1568600 -9.2338218 -9.2338218 -0.0048135987 -0.00060900278 -0.0098307293 -0.0040010641 -9.2338218 0 1568700 -9.2338218 -9.2338218 -0.00012605884 0.000153815 -0.00034405235 -0.00018793918 -9.2338218 0 1568800 -9.2338218 -9.2338218 -1.7546434e-05 0.00010115849 -4.5343433e-05 -0.00010845436 -9.2338218 0 1568806 -9.2338218 -9.2338218 -4.8013714e-09 2.1190125e-08 -1.3436745e-08 -2.2157494e-08 -9.2338218 0 Loop time of 1.04952 on 1 procs for 355 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23379636631 -9.23382184184 -9.23382184184 Force two-norm initial, final = 0.0197537 1.97497e-08 Force max component initial, final = 0.0193133 4.12133e-09 Final line search alpha, max atom move = 0.5 2.06067e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 95.96 Neigh | 0.002507 | 0.002507 | 0.002507 | 0.0 | 0.24 Comm | 0.009547 | 0.009547 | 0.009547 | 0.0 | 0.91 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.03 Other | | 0.02997 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 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 : 1568806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568806 -9.2334428 -9.2334428 0.82867119 -0.21962329 -0.012382084 2.7180189 -9.2334428 0 1568900 -9.2334464 -9.2334464 0.013457652 0.019987126 0.0075486821 0.012837148 -9.2334464 0 1569000 -9.2334464 -9.2334464 -0.0010428569 -0.0015377338 -0.00073672393 -0.00085411294 -9.2334464 0 1569100 -9.2334464 -9.2334464 4.3635512e-05 0.00035191828 -1.8811422e-05 -0.00020220032 -9.2334464 0 1569130 -9.2334464 -9.2334464 -0.00066077885 -0.00061283181 -0.00053456582 -0.00083493891 -9.2334464 0 Loop time of 0.903865 on 1 procs for 324 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 = -9.23344277934 -9.23344641177 -9.23344641177 Force two-norm initial, final = 0.00739162 3.10473e-06 Force max component initial, final = 0.00723009 2.22099e-06 Final line search alpha, max atom move = 1 2.22099e-06 Iterations, force evaluations = 324 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84547 | 0.84547 | 0.84547 | 0.0 | 93.54 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.12 Comm | 0.028467 | 0.028467 | 0.028467 | 0.0 | 3.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.03 Other | | 0.02849 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 1569130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569130 -9.2336808 -9.2336808 -0.51446842 0.17709402 -0.034891906 -1.6856074 -9.2336808 0 1569200 -9.2336822 -9.2336822 0.018287213 0.0031893901 0.024582275 0.027089973 -9.2336822 0 1569300 -9.2336822 -9.2336822 -0.0017704276 -0.0031004307 -0.00027481313 -0.0019360388 -9.2336822 0 1569400 -9.2336822 -9.2336822 0.00096670228 -0.00080021253 0.0030789356 0.00062138374 -9.2336822 0 1569500 -9.2336822 -9.2336822 -0.00027675998 -0.00079493037 -0.00067330112 0.00063795155 -9.2336822 0 1569600 -9.2336822 -9.2336822 -0.00011799438 -0.00025198559 0.00026256719 -0.00036456472 -9.2336822 0 1569631 -9.2336822 -9.2336822 0.00014241062 0.00034620096 2.1862099e-05 5.9168795e-05 -9.2336822 0 Loop time of 1.41791 on 1 procs for 501 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23368082687 -9.23368224858 -9.23368224858 Force two-norm initial, final = 0.00459471 1.11661e-06 Force max component initial, final = 0.004484 9.20927e-07 Final line search alpha, max atom move = 1 9.20927e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 1.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.04 Other | | 0.06662 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569631 -9.2345152 -9.2345152 -1.8264118 0.55416047 -0.055617122 -5.9777788 -9.2345152 0 1569700 -9.2345328 -9.2345328 0.016401588 0.21733846 -0.10055255 -0.067581145 -9.2345328 0 1569800 -9.2345331 -9.2345331 -0.11134522 -0.2259395 -0.053498059 -0.054598096 -9.2345331 0 1569900 -9.2345333 -9.2345333 0.0013687194 0.02232587 -0.0013709516 -0.016848761 -9.2345333 0 1570000 -9.2345334 -9.2345334 0.057312953 0.062997426 0.058807246 0.050134185 -9.2345334 0 1570100 -9.2345334 -9.2345334 0.00051056628 -8.0499747e-05 0.0002482287 0.0013639699 -9.2345334 0 1570200 -9.2345334 -9.2345334 -5.9098332e-05 -0.00022743918 -0.00010742395 0.00015756813 -9.2345334 0 1570248 -9.2345334 -9.2345334 7.1671857e-05 7.2020918e-05 4.8485947e-05 9.4508705e-05 -9.2345334 0 Loop time of 1.51933 on 1 procs for 617 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23451518761 -9.23453342059 -9.23453342059 Force two-norm initial, final = 0.0162731 3.5993e-07 Force max component initial, final = 0.0159015 2.51402e-07 Final line search alpha, max atom move = 1 2.51402e-07 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 92.74 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 2.62 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.06875 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570248 -9.2359608 -9.2359608 -3.1241862 0.89115902 -0.074406138 -10.189311 -9.2359608 0 1570300 -9.2360133 -9.2360133 -0.33144187 -0.45028304 -0.38587395 -0.1581686 -9.2360133 0 1570400 -9.2360148 -9.2360148 0.0042144788 -0.00069398313 0.0076543148 0.0056831048 -9.2360148 0 1570500 -9.2360148 -9.2360148 0.0021451247 0.0011420456 0.0028133235 0.0024800052 -9.2360148 0 1570600 -9.2360148 -9.2360148 -4.2232389e-07 -1.1257364e-07 1.6902447e-06 -2.8446428e-06 -9.2360148 0 1570603 -9.2360148 -9.2360148 -3.1252899e-07 -3.0981809e-07 -2.7441925e-07 -3.5334964e-07 -9.2360148 0 Loop time of 1.54428 on 1 procs for 355 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.23596080694 -9.2360148408 -9.2360148408 Force two-norm initial, final = 0.0277249 2.95337e-08 Force max component initial, final = 0.027102 6.09053e-09 Final line search alpha, max atom move = 0.5 3.04527e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 95.68 Neigh | 0.0027287 | 0.0027287 | 0.0027287 | 0.0 | 0.18 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 1.16 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Other | | 0.04573 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570603 -9.2380426 -9.2380426 -4.419937 1.1709992 -0.088283441 -14.342527 -9.2380426 0 1570700 -9.2381513 -9.2381513 0.074172703 -0.0013342313 0.12134359 0.10250875 -9.2381513 0 1570800 -9.2381518 -9.2381518 -0.0037865173 0.013347047 0.0050696863 -0.029776286 -9.2381518 0 1570900 -9.2381519 -9.2381519 -0.0049425132 0.014591526 -0.023998467 -0.0054205989 -9.2381519 0 1571000 -9.2381519 -9.2381519 -0.0001343273 -0.0009919124 0.00063116921 -4.2238727e-05 -9.2381519 0 1571100 -9.2381519 -9.2381519 0.00011103046 0.00012244889 9.8688007e-05 0.0001119545 -9.2381519 0 1571169 -9.2381519 -9.2381519 -5.2209778e-05 3.7185749e-07 -0.00010970763 -4.7293566e-05 -9.2381519 0 Loop time of 1.60786 on 1 procs for 566 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23804261886 -9.23815186499 -9.23815186499 Force two-norm initial, final = 0.0390065 3.2017e-07 Force max component initial, final = 0.0381425 2.91695e-07 Final line search alpha, max atom move = 1 2.91695e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 95.48 Neigh | 0.0045311 | 0.0045311 | 0.0045311 | 0.0 | 0.28 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 1.08 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.05015 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 1571169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571169 -9.2407946 -9.2407946 -5.7238816 1.3722994 -0.093174727 -18.45077 -9.2407946 0 1571200 -9.2409675 -9.2409675 0.12579783 0.13608432 0.24413979 -0.0028306341 -9.2409675 0 1571300 -9.2409792 -9.2409792 -0.047717872 -0.0135119 -0.033508158 -0.096133557 -9.2409792 0 1571400 -9.2409792 -9.2409792 -0.0030719374 -0.047241884 0.039486839 -0.0014607668 -9.2409792 0 1571500 -9.2409793 -9.2409793 0.009648395 0.012713067 0.0045755585 0.01165656 -9.2409793 0 1571600 -9.2409793 -9.2409793 0.001802424 0.0021380493 -0.00066262837 0.003931851 -9.2409793 0 1571700 -9.2409793 -9.2409793 9.6573558e-05 0.00011160434 0.00036092898 -0.00018281265 -9.2409793 0 1571800 -9.2409793 -9.2409793 2.4454957e-06 -2.9369905e-07 -3.7223505e-07 8.0024211e-06 -9.2409793 0 1571876 -9.2409793 -9.2409793 -3.3345786e-08 -2.8613087e-08 -2.5548885e-08 -4.5875385e-08 -9.2409793 0 Loop time of 1.81333 on 1 procs for 707 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24079464933 -9.24097927898 -9.24097927898 Force two-norm initial, final = 0.0501509 2.74339e-09 Force max component initial, final = 0.0490564 7.0221e-10 Final line search alpha, max atom move = 0.5 3.51105e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 94.33 Neigh | 0.0069511 | 0.0069511 | 0.0069511 | 0.0 | 0.38 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 1.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.04 Other | | 0.05981 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1571876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571876 -9.2442581 -9.2442581 -7.0416235 1.4690738 -0.082073558 -22.511871 -9.2442581 0 1571900 -9.2445083 -9.2445083 -3.068545 -4.4514857 -0.49557676 -4.2585726 -9.2445083 0 1572000 -9.2445388 -9.2445388 0.049176816 0.069263054 0.045213722 0.033053672 -9.2445388 0 1572100 -9.244539 -9.244539 -0.10805629 -0.063270647 -0.15657968 -0.10431854 -9.244539 0 1572200 -9.244539 -9.244539 0.022646158 0.051947735 0.010311939 0.0056788 -9.244539 0 1572300 -9.244539 -9.244539 -0.00079086314 -0.0019007326 -0.0018067208 0.0013348639 -9.244539 0 1572400 -9.244539 -9.244539 0.00021489428 0.00013535584 0.0001189219 0.00039040512 -9.244539 0 1572500 -9.244539 -9.244539 2.3085005e-05 4.9041451e-05 4.8357488e-05 -2.8143924e-05 -9.244539 0 1572524 -9.244539 -9.244539 3.2688281e-05 2.7282304e-05 2.5732355e-05 4.5050183e-05 -9.244539 0 Loop time of 1.64058 on 1 procs for 648 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24425812987 -9.2445390394 -9.2445390394 Force two-norm initial, final = 0.0611505 1.64428e-07 Force max component initial, final = 0.0598357 1.19741e-07 Final line search alpha, max atom move = 1 1.19741e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 94.41 Neigh | 0.0069532 | 0.0069532 | 0.0069532 | 0.0 | 0.42 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 1.06 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.06664 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 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 : 1572524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572524 -9.2485163 -9.2485163 -7.1546846 3.1048131 0.10311961 -24.671986 -9.2485163 0 1572600 -9.2488781 -9.2488781 -0.47508693 -0.76690051 0.97995162 -1.6383119 -9.2488781 0 1572700 -9.2488867 -9.2488867 0.12944213 0.31214015 0.26955234 -0.19336611 -9.2488867 0 1572800 -9.2488882 -9.2488882 -0.095522017 0.027998981 -0.11600927 -0.19855576 -9.2488882 0 1572900 -9.2488889 -9.2488889 0.0049023556 -0.020322565 0.013802737 0.021226895 -9.2488889 0 1573000 -9.2488889 -9.2488889 0.0033252761 0.0014763571 0.003707025 0.0047924461 -9.2488889 0 1573100 -9.2488889 -9.2488889 0.011704168 0.0043061157 0.014088989 0.016717401 -9.2488889 0 1573200 -9.2488889 -9.2488889 0.00081015095 -0.00022140435 0.0017418346 0.00091002263 -9.2488889 0 1573267 -9.2488889 -9.2488889 0.00010146975 0.00014776795 4.4107947e-05 0.00011253336 -9.2488889 0 Loop time of 1.58243 on 1 procs for 743 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24851633104 -9.24888889348 -9.24888889348 Force two-norm initial, final = 0.0675333 5.49577e-07 Force max component initial, final = 0.0655526 3.92424e-07 Final line search alpha, max atom move = 1 3.92424e-07 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 94.09 Neigh | 0.0099697 | 0.0099697 | 0.0099697 | 0.0 | 0.63 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 1.27 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.06253 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1573267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573267 -9.2535808 -9.2535808 -9.1132716 2.0133518 0.097237003 -29.450403 -9.2535808 0 1573300 -9.2540573 -9.2540573 -0.55435192 -0.51746662 -0.6434569 -0.50213222 -9.2540573 0 1573400 -9.2540972 -9.2540972 -0.22356457 -0.15206918 -0.31597971 -0.20264483 -9.2540972 0 1573500 -9.2540981 -9.2540981 -0.15290619 -0.20159386 -0.12439838 -0.13272632 -9.2540981 0 1573600 -9.2540986 -9.2540986 0.056086546 0.16439685 0.06949384 -0.065631048 -9.2540986 0 1573700 -9.254099 -9.254099 0.025310578 0.095247748 -0.036634001 0.017317987 -9.254099 0 1573800 -9.254099 -9.254099 -0.00064106172 -0.0015585004 0.00064899177 -0.0010136765 -9.254099 0 1573900 -9.254099 -9.254099 -0.00096155767 -0.0021525425 -0.00030612034 -0.00042601016 -9.254099 0 1574000 -9.254099 -9.254099 9.5636309e-05 5.7444307e-05 0.00013043475 9.9029873e-05 -9.254099 0 1574017 -9.254099 -9.254099 0.00012001785 0.00013664906 0.00013453418 8.8870316e-05 -9.254099 0 Loop time of 1.59054 on 1 procs for 750 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25358084524 -9.25409904772 -9.25409904772 Force two-norm initial, final = 0.0800783 5.83226e-07 Force max component initial, final = 0.078216 3.62715e-07 Final line search alpha, max atom move = 1 3.62715e-07 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 93.42 Neigh | 0.012776 | 0.012776 | 0.012776 | 0.0 | 0.80 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 1.23 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.07161 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1574017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574017 -9.2594532 -9.2594532 -10.986576 0.69076573 0.18323937 -33.833732 -9.2594532 0 1574100 -9.260144 -9.260144 0.0088949588 0.17282155 0.13822805 -0.28436472 -9.260144 0 1574200 -9.2601457 -9.2601457 0.12450407 0.29876631 0.11464921 -0.039903293 -9.2601457 0 1574300 -9.260146 -9.260146 -0.10516682 -0.034828841 -0.10085792 -0.1798137 -9.260146 0 1574400 -9.2601462 -9.2601462 -0.00059087757 -0.00053259626 -0.0010960277 -0.00014400874 -9.2601462 0 1574500 -9.2601462 -9.2601462 0.0029249758 0.023670823 -0.0069794107 -0.0079164843 -9.2601462 0 1574600 -9.2601462 -9.2601462 0.0022451825 -0.0037933098 0.0048581794 0.005670678 -9.2601462 0 1574700 -9.2601462 -9.2601462 -0.0016550236 -0.0012954284 -0.0021357199 -0.0015339226 -9.2601462 0 1574731 -9.2601462 -9.2601462 -1.2915663e-06 4.2520904e-06 -4.6714703e-06 -3.4553188e-06 -9.2601462 0 Loop time of 1.49655 on 1 procs for 714 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 = -9.25945315567 -9.26014619565 -9.26014619565 Force two-norm initial, final = 0.0917296 2.34167e-07 Force max component initial, final = 0.089814 5.02818e-08 Final line search alpha, max atom move = 0.5 2.51409e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 93.95 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.83 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 1.28 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.05806 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 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 : 1574731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574731 -9.2662695 -9.2662695 -12.883916 -1.1454948 0.48518996 -37.991443 -9.2662695 0 1574800 -9.267117 -9.267117 0.9218709 0.82930674 2.5365037 -0.60019778 -9.267117 0 1574900 -9.2671289 -9.2671289 0.074336478 0.32102043 -0.26742792 0.16941693 -9.2671289 0 1575000 -9.2671298 -9.2671298 0.039654739 0.20909191 -0.025770187 -0.064357511 -9.2671298 0 1575100 -9.2671299 -9.2671299 -0.0044170781 -0.0020042783 -0.0017744701 -0.0094724859 -9.2671299 0 1575200 -9.2671299 -9.2671299 -8.9320048e-05 0.0013243012 0.0014636694 -0.0030559308 -9.2671299 0 1575300 -9.2671299 -9.2671299 2.6097105e-05 8.9121066e-05 0.00010371357 -0.00011454332 -9.2671299 0 1575310 -9.2671299 -9.2671299 0.00036001285 0.00031924395 0.00031927863 0.00044151598 -9.2671299 0 Loop time of 1.96768 on 1 procs for 579 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26626946986 -9.26712986625 -9.26712986625 Force two-norm initial, final = 0.102951 1.69691e-06 Force max component initial, final = 0.100792 1.17137e-06 Final line search alpha, max atom move = 1 1.17137e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8758 | 1.8758 | 1.8758 | 0.0 | 95.33 Neigh | 0.013454 | 0.013454 | 0.013454 | 0.0 | 0.68 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 0.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.06154 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 Dangerous builds = 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 : 1575310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575310 -9.2739182 -9.2739182 -12.974927 -0.73771139 1.0357286 -39.222798 -9.2739182 0 1575400 -9.2748665 -9.2748665 -0.4683117 -0.63064258 0.59097116 -1.3652637 -9.2748665 0 1575500 -9.2748705 -9.2748705 -0.42608966 -0.58491451 -0.49826465 -0.19508981 -9.2748705 0 1575600 -9.2748715 -9.2748715 0.033647104 0.0082888264 1.4012543e-05 0.092638472 -9.2748715 0 1575700 -9.2748718 -9.2748718 -0.0046567494 -0.010251768 0.0018812206 -0.0055997012 -9.2748718 0 1575800 -9.2748718 -9.2748718 -0.0012283388 -0.0058611194 0.0069302498 -0.0047541469 -9.2748718 0 1575900 -9.2748718 -9.2748718 6.7033943e-06 3.6835017e-05 7.1455497e-05 -8.8180331e-05 -9.2748718 0 1575954 -9.2748718 -9.2748718 -9.6426267e-06 -3.1831594e-08 -1.4106961e-05 -1.4789087e-05 -9.2748718 0 Loop time of 2.02022 on 1 procs for 644 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27391817318 -9.27487176358 -9.27487176358 Force two-norm initial, final = 0.106373 6.07607e-08 Force max component initial, final = 0.103992 3.92133e-08 Final line search alpha, max atom move = 1 3.92133e-08 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9035 | 1.9035 | 1.9035 | 0.0 | 94.22 Neigh | 0.024469 | 0.024469 | 0.024469 | 0.0 | 1.21 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 0.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.03 Other | | 0.07262 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 Dangerous builds = 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 : 1575954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575954 -9.281967 -9.281967 -13.699591 -2.9389406 1.6420954 -39.801927 -9.281967 0 1576000 -9.2829388 -9.2829388 0.1560788 0.080522586 0.10723039 0.28048344 -9.2829388 0 1576100 -9.2829689 -9.2829689 0.033489059 -0.39012537 0.042570128 0.44802242 -9.2829689 0 1576200 -9.2829696 -9.2829696 -0.07372492 -0.078003729 -0.17003195 0.02686092 -9.2829696 0 1576300 -9.2829701 -9.2829701 -0.014535172 -0.0047985632 -0.069523833 0.030716881 -9.2829701 0 1576400 -9.2829704 -9.2829704 0.029281544 0.0009954499 0.019947284 0.066901897 -9.2829704 0 1576500 -9.2829705 -9.2829705 0.013580522 0.010759157 0.00088157215 0.029100836 -9.2829705 0 1576600 -9.2829705 -9.2829705 0.0026177174 -0.00068297777 0.001121293 0.007414837 -9.2829705 0 1576700 -9.2829705 -9.2829705 1.2182542e-05 2.0846244e-05 -1.032552e-05 2.6026903e-05 -9.2829705 0 1576800 -9.2829705 -9.2829705 -2.8881911e-07 -2.0372081e-06 2.9098153e-06 -1.7390645e-06 -9.2829705 0 Loop time of 2.15847 on 1 procs for 846 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28196704796 -9.28297046058 -9.28297046058 Force two-norm initial, final = 0.108276 1.1565e-08 Force max component initial, final = 0.105461 7.70538e-09 Final line search alpha, max atom move = 1 7.70538e-09 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0408 | 2.0408 | 2.0408 | 0.0 | 94.55 Neigh | 0.014572 | 0.014572 | 0.014572 | 0.0 | 0.68 Comm | 0.028221 | 0.028221 | 0.028221 | 0.0 | 1.31 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.04 Other | | 0.07381 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1576800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576800 -9.2899247 -9.2899247 -13.26526 -4.8221252 2.8077578 -37.781413 -9.2899247 0 1576900 -9.2908112 -9.2908112 -0.44066929 0.76543495 -1.3363373 -0.75110548 -9.2908112 0 1577000 -9.2908398 -9.2908398 0.43192479 0.31647033 1.032883 -0.053578976 -9.2908398 0 1577100 -9.2908424 -9.2908424 -0.19356026 -0.043646619 -0.52595914 -0.011075026 -9.2908424 0 1577200 -9.2908429 -9.2908429 -0.06345048 -0.11894344 -0.11397848 0.042570478 -9.2908429 0 1577300 -9.290843 -9.290843 -0.0086825177 -0.015365183 0.011968014 -0.022650384 -9.290843 0 1577400 -9.290843 -9.290843 -0.0095007415 -0.0077063766 -0.0049183635 -0.015877484 -9.290843 0 1577500 -9.290843 -9.290843 -0.0021378401 0.0040793563 -0.0026973795 -0.0077954969 -9.290843 0 1577600 -9.290843 -9.290843 -0.0024054071 -0.0013767732 -0.0034310572 -0.0024083908 -9.290843 0 1577700 -9.290843 -9.290843 -3.8069266e-06 3.3749689e-05 2.6515226e-05 -7.1685695e-05 -9.290843 0 1577800 -9.290843 -9.290843 4.8244527e-06 2.1829273e-06 8.9603233e-06 3.3301075e-06 -9.290843 0 1577857 -9.290843 -9.290843 -6.0190908e-10 3.1409862e-10 -9.4676876e-10 -1.1730571e-09 -9.290843 0 Loop time of 2.80495 on 1 procs for 1057 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2899247019 -9.29084303079 -9.29084303079 Force two-norm initial, final = 0.103513 4.13728e-10 Force max component initial, final = 0.100045 8.51797e-11 Final line search alpha, max atom move = 0.5 4.25899e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6345 | 2.6345 | 2.6345 | 0.0 | 93.92 Neigh | 0.027374 | 0.027374 | 0.027374 | 0.0 | 0.98 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 1.14 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.1098 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577857 -9.2969801 -9.2969801 -11.585851 -6.8857487 4.4618344 -32.33364 -9.2969801 0 1577900 -9.2976495 -9.2976495 -0.29820079 -3.4382621 1.0474719 1.4961878 -9.2976495 0 1578000 -9.2976833 -9.2976833 -0.27831306 0.063855337 -0.32689763 -0.57189689 -9.2976833 0 1578100 -9.2976864 -9.2976864 -0.09908091 -0.35129121 0.45284406 -0.39879558 -9.2976864 0 1578200 -9.2976929 -9.2976929 0.21497692 0.5825783 0.3320212 -0.26966872 -9.2976929 0 1578300 -9.2976937 -9.2976937 0.0061176309 0.0097291977 -0.029398391 0.038022086 -9.2976937 0 1578400 -9.2976938 -9.2976938 0.02057715 0.0048040847 -0.014939471 0.071866838 -9.2976938 0 1578500 -9.2976938 -9.2976938 0.015693297 0.021589877 0.012346637 0.013143378 -9.2976938 0 1578600 -9.2976938 -9.2976938 -0.0066430459 -0.0072847049 -0.0076414474 -0.0050029855 -9.2976938 0 1578700 -9.2976938 -9.2976938 0.00013053356 0.00033737787 -0.00043331476 0.00048753758 -9.2976938 0 1578800 -9.2976938 -9.2976938 0.00024612969 0.00026679034 0.00024808079 0.00022351795 -9.2976938 0 1578900 -9.2976938 -9.2976938 -1.9165428e-06 4.1294298e-06 -5.8963758e-06 -3.9826822e-06 -9.2976938 0 1578914 -9.2976938 -9.2976938 9.9285878e-10 2.9463944e-09 1.9533947e-09 -1.9212128e-09 -9.2976938 0 Loop time of 3.01416 on 1 procs for 1057 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29698006106 -9.297693782 -9.297693782 Force two-norm initial, final = 0.0903523 2.03298e-09 Force max component initial, final = 0.0855705 4.13353e-10 Final line search alpha, max atom move = 0.5 2.06676e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8608 | 2.8608 | 2.8608 | 0.0 | 94.91 Neigh | 0.011604 | 0.011604 | 0.011604 | 0.0 | 0.38 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 0.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.04 Other | | 0.1106 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 1578914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578914 -9.3022374 -9.3022374 -8.8059297 -9.0250164 5.9369963 -23.329769 -9.3022374 0 1579000 -9.302585 -9.302585 0.012659958 -0.21833784 0.21205756 0.044260149 -9.302585 0 1579100 -9.302586 -9.302586 0.00064881504 -0.067455873 0.08749331 -0.018090992 -9.302586 0 1579200 -9.3025861 -9.3025861 0.0071658792 0.0096129928 0.024378745 -0.012494101 -9.3025861 0 1579300 -9.3025861 -9.3025861 1.0910185e-05 7.4094678e-06 2.8127338e-05 -2.8062497e-06 -9.3025861 0 1579400 -9.3025861 -9.3025861 -6.4046955e-06 -2.7857935e-05 2.3089098e-06 6.334939e-06 -9.3025861 0 1579500 -9.3025861 -9.3025861 -3.1276273e-07 2.3991693e-06 1.0451723e-06 -4.3826297e-06 -9.3025861 0 1579600 -9.3025861 -9.3025861 4.7326734e-08 6.6032253e-08 -9.4967221e-09 8.5444672e-08 -9.3025861 0 1579620 -9.3025861 -9.3025861 1.354503e-10 -4.3879656e-09 3.8879822e-09 9.0633432e-10 -9.3025861 0 Loop time of 1.50256 on 1 procs for 706 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30223739718 -9.30258607213 -9.30258607213 Force two-norm initial, final = 0.0694489 7.95942e-11 Force max component initial, final = 0.0617109 2.11089e-11 Final line search alpha, max atom move = 0.5 1.05545e-11 Iterations, force evaluations = 706 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 94.19 Neigh | 0.0093064 | 0.0093064 | 0.0093064 | 0.0 | 0.62 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.04 Other | | 0.05901 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 1579620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579620 -9.3048133 -9.3048133 -4.46296 -10.159406 8.0296337 -11.259108 -9.3048133 0 1579700 -9.304895 -9.304895 -0.22232883 -0.71214301 -0.70165572 0.74681223 -9.304895 0 1579800 -9.304897 -9.304897 -0.077812478 0.015527014 -0.18649342 -0.062471031 -9.304897 0 1579900 -9.3048971 -9.3048971 0.013617215 0.033073278 0.023971876 -0.016193511 -9.3048971 0 1580000 -9.3048971 -9.3048971 -0.0015292121 -0.0090470303 0.0044739645 -1.4570568e-05 -9.3048971 0 1580100 -9.3048971 -9.3048971 -0.010755137 0.0074671874 -0.032804043 -0.006928555 -9.3048971 0 1580200 -9.3048971 -9.3048971 -0.0012510986 -0.0016491862 -0.00074803357 -0.0013560761 -9.3048971 0 1580300 -9.3048971 -9.3048971 -0.00032783548 -0.00033375149 -0.00040795742 -0.00024179754 -9.3048971 0 1580323 -9.3048971 -9.3048971 -0.00010748139 -0.00023409258 -4.5779391e-05 -4.2572198e-05 -9.3048971 0 Loop time of 1.95042 on 1 procs for 703 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30481326307 -9.30489711081 -9.30489711081 Force two-norm initial, final = 0.0458925 7.19754e-07 Force max component initial, final = 0.0297723 6.19043e-07 Final line search alpha, max atom move = 1 6.19043e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8685 | 1.8685 | 1.8685 | 0.0 | 95.80 Neigh | 0.0050511 | 0.0050511 | 0.0050511 | 0.0 | 0.26 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 0.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.05783 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 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 : 1580323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580323 -9.3046887 -9.3046887 0.38422567 -10.084996 10.194813 1.0428603 -9.3046887 0 1580400 -9.3046966 -9.3046966 -0.0038019613 -0.0057583161 -0.0038361511 -0.0018114167 -9.3046966 0 1580458 -9.3046966 -9.3046966 -1.7908133e-05 0.00054265683 -0.0013705697 0.0007741885 -9.3046966 0 Loop time of 0.305032 on 1 procs for 135 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 = -9.30468874993 -9.30469657136 -9.30469657136 Force two-norm initial, final = 0.0380192 4.68459e-06 Force max component initial, final = 0.0269538 3.62269e-06 Final line search alpha, max atom move = 1 3.62269e-06 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29075 | 0.29075 | 0.29075 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034597 | 0.0034597 | 0.0034597 | 0.0 | 1.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.04 Other | | 0.01068 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580458 -9.3051296 -9.3051296 -0.80142413 -0.1435 -0.11557441 -2.145198 -9.3051296 0 1580500 -9.3051323 -9.3051323 0.22076908 0.08592388 0.34698591 0.22939745 -9.3051323 0 1580600 -9.3051324 -9.3051324 0.0055583372 0.021123847 -0.0066950196 0.0022461839 -9.3051324 0 1580700 -9.3051324 -9.3051324 -0.00099200775 -0.00043127751 -0.0014732836 -0.0010714621 -9.3051324 0 1580800 -9.3051324 -9.3051324 1.7640999e-06 -1.4920916e-05 1.2910777e-05 7.3024381e-06 -9.3051324 0 1580807 -9.3051324 -9.3051324 1.5996787e-05 5.4438724e-07 1.0426421e-05 3.7019553e-05 -9.3051324 0 Loop time of 1.22352 on 1 procs for 349 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3051295813 -9.3051323595 -9.3051323595 Force two-norm initial, final = 0.00584269 1.07867e-07 Force max component initial, final = 0.0056717 9.78772e-08 Final line search alpha, max atom move = 1 9.78772e-08 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 94.08 Neigh | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.08 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 2.06 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.03 Other | | 0.04595 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1580807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580807 -9.3030972 -9.3030972 4.1258064 -8.6440946 10.865225 10.156288 -9.3030972 0 1580900 -9.303162 -9.303162 0.038985839 0.39007785 -0.10164097 -0.17147937 -9.303162 0 1581000 -9.3031622 -9.3031622 0.0034229871 0.011570529 -0.023902514 0.022600946 -9.3031622 0 1581100 -9.3031622 -9.3031622 -0.010648765 0.0012105423 -0.01000771 -0.023149127 -9.3031622 0 1581192 -9.3031622 -9.3031622 1.7269481e-06 1.6140035e-07 5.4802715e-06 -4.6082764e-07 -9.3031622 0 Loop time of 0.88578 on 1 procs for 385 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 = -9.30309721469 -9.30316220052 -9.30316220052 Force two-norm initial, final = 0.0459052 3.13957e-07 Force max component initial, final = 0.0287258 5.87735e-08 Final line search alpha, max atom move = 0.5 2.93868e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83491 | 0.83491 | 0.83491 | 0.0 | 94.26 Neigh | 0.0043972 | 0.0043972 | 0.0043972 | 0.0 | 0.50 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 1.26 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Other | | 0.03491 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581192 -9.3000222 -9.3000222 5.9075428 -8.1710172 10.375992 15.517654 -9.3000222 0 1581200 -9.3001203 -9.3001203 -0.49892102 0.18365453 -1.3746235 -0.30579413 -9.3001203 0 1581300 -9.3001601 -9.3001601 0.11358791 0.17672029 0.046924161 0.11711929 -9.3001601 0 1581400 -9.3001607 -9.3001607 -0.030323106 0.11175645 -0.036049193 -0.16667657 -9.3001607 0 1581500 -9.3001609 -9.3001609 -0.0064663511 0.048809067 -0.033792179 -0.034415941 -9.3001609 0 1581600 -9.3001609 -9.3001609 0.0042864311 0.0011379281 0.001963932 0.0097574332 -9.3001609 0 1581700 -9.3001609 -9.3001609 0.00073910836 0.0011677667 0.0012412779 -0.00019171953 -9.3001609 0 1581800 -9.3001609 -9.3001609 -0.00020270281 -0.00020964112 -0.00017235446 -0.00022611284 -9.3001609 0 1581892 -9.3001609 -9.3001609 1.0379095e-05 1.2519711e-05 1.0866983e-05 7.7505923e-06 -9.3001609 0 Loop time of 2.43449 on 1 procs for 700 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 = -9.30002223432 -9.30016091779 -9.30016091779 Force two-norm initial, final = 0.0547078 4.84416e-08 Force max component initial, final = 0.0410317 3.31183e-08 Final line search alpha, max atom move = 1 3.31183e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3093 | 2.3093 | 2.3093 | 0.0 | 94.86 Neigh | 0.004493 | 0.004493 | 0.004493 | 0.0 | 0.18 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 1.43 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.03 Other | | 0.08508 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581892 -9.2966972 -9.2966972 6.5460374 -6.6545443 9.1325835 17.160073 -9.2966972 0 1581900 -9.296812 -9.296812 0.90560952 1.7039779 0.063749795 0.94910085 -9.296812 0 1582000 -9.2968595 -9.2968595 -0.11847336 -0.26711008 0.041310495 -0.12962049 -9.2968595 0 1582100 -9.2968601 -9.2968601 -0.09920259 -0.062530334 -0.15358643 -0.08149101 -9.2968601 0 1582200 -9.2968605 -9.2968605 -0.117659 -0.023968988 -0.22222458 -0.10678342 -9.2968605 0 1582300 -9.2968612 -9.2968612 -0.0017864951 -0.029980515 0.0066512654 0.017969764 -9.2968612 0 1582400 -9.2968612 -9.2968612 8.2599206e-05 5.9773005e-05 0.00013094018 5.7084434e-05 -9.2968612 0 1582500 -9.2968612 -9.2968612 -2.0634317e-05 1.7994526e-05 -6.1412014e-05 -1.8485464e-05 -9.2968612 0 1582510 -9.2968612 -9.2968612 -8.3664248e-06 5.8209164e-06 -1.4843645e-05 -1.6076545e-05 -9.2968612 0 Loop time of 1.71664 on 1 procs for 618 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29669723327 -9.29686117713 -9.29686117713 Force two-norm initial, final = 0.0553268 9.13702e-08 Force max component initial, final = 0.0453834 4.25155e-08 Final line search alpha, max atom move = 1 4.25155e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6058 | 1.6058 | 1.6058 | 0.0 | 93.54 Neigh | 0.0073912 | 0.0073912 | 0.0073912 | 0.0 | 0.43 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 2.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.06284 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582510 -9.2936371 -9.2936371 6.1166489 -5.1502703 7.4794747 16.020742 -9.2936371 0 1582600 -9.2937768 -9.2937768 0.23657158 0.070430822 0.20102022 0.43826369 -9.2937768 0 1582700 -9.2937778 -9.2937778 0.0078046295 -0.031116238 -0.028912816 0.083442943 -9.2937778 0 1582800 -9.2937779 -9.2937779 0.013196137 -0.012057604 -0.011671515 0.06331753 -9.2937779 0 1582900 -9.293778 -9.293778 -0.011801123 0.032371023 -0.04821681 -0.019557581 -9.293778 0 1583000 -9.293778 -9.293778 0.0075922575 0.0062068406 0.0095943312 0.0069756008 -9.293778 0 1583100 -9.293778 -9.293778 -0.0044044721 -0.010097632 0.00016897778 -0.0032847622 -9.293778 0 1583200 -9.293778 -9.293778 -0.0030854378 0.0084308533 -0.013504699 -0.0041824677 -9.293778 0 1583300 -9.293778 -9.293778 -0.00025807868 -0.00021977879 -0.00028301977 -0.00027143749 -9.293778 0 1583400 -9.293778 -9.293778 3.9390425e-07 1.7319844e-07 7.1505388e-07 2.9346043e-07 -9.293778 0 1583500 -9.293778 -9.293778 -2.5058331e-09 -3.2664796e-08 7.3354312e-09 1.7811865e-08 -9.293778 0 1583600 -9.293778 -9.293778 -5.391185e-09 -1.016854e-08 -2.4836404e-09 -3.5213742e-09 -9.293778 0 1583700 -9.293778 -9.293778 6.7461192e-12 -9.5798051e-11 2.3189896e-10 -1.1586255e-10 -9.293778 0 1583797 -9.293778 -9.293778 -4.5411717e-11 -5.0466375e-11 1.7467807e-11 -1.0323658e-10 -9.293778 0 Loop time of 3.38539 on 1 procs for 1287 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 = -9.29363713043 -9.29377797264 -9.29377797264 Force two-norm initial, final = 0.049659 3.25827e-13 Force max component initial, final = 0.0423796 2.73079e-13 Final line search alpha, max atom move = 1 2.73079e-13 Iterations, force evaluations = 1287 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1712 | 3.1712 | 3.1712 | 0.0 | 93.67 Neigh | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.06 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 1.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.04 Other | | 0.1579 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583797 -9.2911301 -9.2911301 5.9642558 -3.7200616 5.6695397 15.943289 -9.2911301 0 1583800 -9.2911392 -9.2911392 2.6959029 1.705669 1.4046614 4.9773784 -9.2911392 0 1583900 -9.2912391 -9.2912391 -0.16884926 -0.21050801 0.21452421 -0.51056398 -9.2912391 0 1584000 -9.2912393 -9.2912393 -0.066523703 -0.058502022 -0.022585726 -0.11848336 -9.2912393 0 1584100 -9.2912395 -9.2912395 0.034757674 0.13381229 0.05863887 -0.088178141 -9.2912395 0 1584200 -9.2912396 -9.2912396 -0.0040856386 -0.046547313 0.030651368 0.0036390299 -9.2912396 0 1584300 -9.2912397 -9.2912397 0.00071773734 0.012061386 -0.019224686 0.0093165126 -9.2912397 0 1584400 -9.2912397 -9.2912397 0.0024965879 -0.019387823 0.018608665 0.0082689215 -9.2912397 0 1584500 -9.2912397 -9.2912397 -0.0070980408 0.0099594409 -0.016759825 -0.014493738 -9.2912397 0 1584600 -9.2912397 -9.2912397 -0.0026911876 0.0012083379 -0.0043796719 -0.0049022288 -9.2912397 0 1584700 -9.2912397 -9.2912397 -0.00061774775 0.00056134579 -1.631756e-05 -0.0023982715 -9.2912397 0 1584770 -9.2912397 -9.2912397 -0.00010523746 -0.00033242301 -0.00010650553 0.00012321616 -9.2912397 0 Loop time of 1.96342 on 1 procs for 973 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 = -9.29113007454 -9.29123968787 -9.29123968787 Force two-norm initial, final = 0.0465407 1.2874e-06 Force max component initial, final = 0.0421836 8.79792e-07 Final line search alpha, max atom move = 1 8.79792e-07 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8525 | 1.8525 | 1.8525 | 0.0 | 94.35 Neigh | 0.0037174 | 0.0037174 | 0.0037174 | 0.0 | 0.19 Comm | 0.028907 | 0.028907 | 0.028907 | 0.0 | 1.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.07726 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584770 -9.2893561 -9.2893561 3.5536772 -2.4089242 3.8190672 9.2508887 -9.2893561 0 1584800 -9.2894 -9.2894 -0.24979102 0.077203002 -0.48920661 -0.33736945 -9.2894 0 1584900 -9.2894031 -9.2894031 0.012029187 0.082265513 -0.047355349 0.0011773958 -9.2894031 0 1585000 -9.2894032 -9.2894032 0.011456658 0.016597194 -0.067324581 0.085097361 -9.2894032 0 1585100 -9.2894032 -9.2894032 -0.00095081188 -0.011706616 0.009539509 -0.00068532877 -9.2894032 0 1585200 -9.2894032 -9.2894032 0.0004872454 -8.4316541e-05 0.00038818528 0.0011578675 -9.2894032 0 1585300 -9.2894032 -9.2894032 7.8771609e-05 -4.9982225e-05 0.00010818452 0.00017811253 -9.2894032 0 1585400 -9.2894032 -9.2894032 1.4943567e-05 1.1008501e-05 2.9972966e-05 3.8492337e-06 -9.2894032 0 1585437 -9.2894032 -9.2894032 -6.6676678e-06 -1.2206442e-05 7.0160754e-06 -1.4812637e-05 -9.2894032 0 Loop time of 1.33026 on 1 procs for 667 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28935609406 -9.28940322374 -9.28940322374 Force two-norm initial, final = 0.0277889 6.53027e-08 Force max component initial, final = 0.0244816 3.91995e-08 Final line search alpha, max atom move = 1 3.91995e-08 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 94.49 Neigh | 0.0022666 | 0.0022666 | 0.0022666 | 0.0 | 0.17 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 1.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.05328 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585437 -9.28838 -9.28838 1.2872089 -2.2003309 1.3064155 4.7555422 -9.28838 0 1585500 -9.288392 -9.288392 -0.10961474 -0.067289585 -0.12296732 -0.1385873 -9.288392 0 1585600 -9.2883924 -9.2883924 0.019242196 0.01637407 0.03749516 0.0038573581 -9.2883924 0 1585700 -9.2883925 -9.2883925 -0.030141776 -0.043315974 -0.022401698 -0.024707655 -9.2883925 0 1585800 -9.2883925 -9.2883925 -0.00049876039 -0.0022865642 -0.0021060255 0.0028963086 -9.2883925 0 1585900 -9.2883925 -9.2883925 -0.00065118339 -0.00073582929 -0.00079220462 -0.00042551628 -9.2883925 0 1586000 -9.2883925 -9.2883925 -8.8147377e-06 -8.4427147e-06 -1.3407768e-06 -1.6660722e-05 -9.2883925 0 1586100 -9.2883925 -9.2883925 -3.3006051e-07 -2.724499e-07 1.5229351e-06 -2.2406667e-06 -9.2883925 0 1586162 -9.2883925 -9.2883925 1.7241005e-07 4.5209213e-08 2.0751345e-07 2.6450749e-07 -9.2883925 0 Loop time of 1.54608 on 1 procs for 725 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28837997944 -9.28839249624 -9.28839249624 Force two-norm initial, final = 0.0145627 9.12677e-10 Force max component initial, final = 0.0125867 7.00062e-10 Final line search alpha, max atom move = 1 7.00062e-10 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4656 | 1.4656 | 1.4656 | 0.0 | 94.79 Neigh | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.10 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.21 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.05945 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586162 -9.2882118 -9.2882118 0.24860405 -0.089873078 0.26129945 0.57438578 -9.2882118 0 1586200 -9.2882119 -9.2882119 0.0054243667 -0.011649116 0.076305079 -0.048382862 -9.2882119 0 1586293 -9.2882119 -9.2882119 0.00032454319 -8.034513e-05 -0.00041164186 0.0014656166 -9.2882119 0 Loop time of 0.319554 on 1 procs for 131 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28821176475 -9.2882119231 -9.2882119231 Force two-norm initial, final = 0.00171319 4.62917e-06 Force max component initial, final = 0.00152033 3.87931e-06 Final line search alpha, max atom move = 1 3.87931e-06 Iterations, force evaluations = 131 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30526 | 0.30526 | 0.30526 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034091 | 0.0034091 | 0.0034091 | 0.0 | 1.07 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Other | | 0.01074 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586293 -9.2888478 -9.2888478 -1.3788156 1.0248377 -1.417448 -3.7438366 -9.2888478 0 1586300 -9.2888535 -9.2888535 -0.11336123 -0.18002025 -0.60755251 0.44748906 -9.2888535 0 1586400 -9.2888561 -9.2888561 -0.024478393 -0.034673801 -0.027862404 -0.010898973 -9.2888561 0 1586500 -9.2888561 -9.2888561 -0.0070096574 -0.016922802 -0.0089475776 0.0048414071 -9.2888561 0 1586600 -9.2888561 -9.2888561 -9.8196995e-06 -4.1968689e-05 -4.8454792e-05 6.0964383e-05 -9.2888561 0 1586605 -9.2888561 -9.2888561 -2.5200161e-06 1.6913384e-05 4.1596878e-05 -6.6070311e-05 -9.2888561 0 Loop time of 0.632055 on 1 procs for 312 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 = -9.28884778658 -9.28885611084 -9.28885611084 Force two-norm initial, final = 0.0111709 2.12179e-07 Force max component initial, final = 0.00990956 1.74883e-07 Final line search alpha, max atom move = 1 1.74883e-07 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 94.52 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.17 Comm | 0.0081515 | 0.0081515 | 0.0081515 | 0.0 | 1.29 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Other | | 0.02507 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586605 -9.2903057 -9.2903057 -2.3136918 3.0670949 -2.4212943 -7.586876 -9.2903057 0 1586700 -9.2903396 -9.2903396 0.1062538 0.052330347 0.24746319 0.018967864 -9.2903396 0 1586800 -9.2903402 -9.2903402 0.01661995 0.026533851 0.013160838 0.01016516 -9.2903402 0 1586900 -9.2903402 -9.2903402 0.0019554698 -3.867232e-05 0.0013629763 0.0045421053 -9.2903402 0 1587000 -9.2903402 -9.2903402 -5.0318401e-05 0.00016138321 -0.00022963229 -8.2706121e-05 -9.2903402 0 1587014 -9.2903402 -9.2903402 4.522509e-05 7.2905451e-06 9.6406069e-05 3.1978657e-05 -9.2903402 0 Loop time of 0.92725 on 1 procs for 409 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29030573914 -9.29034021297 -9.29034021297 Force two-norm initial, final = 0.0230438 6.53344e-07 Force max component initial, final = 0.0200807 2.55144e-07 Final line search alpha, max atom move = 0.5 1.27572e-07 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87802 | 0.87802 | 0.87802 | 0.0 | 94.69 Neigh | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.31 Comm | 0.01125 | 0.01125 | 0.01125 | 0.0 | 1.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.04 Other | | 0.03463 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587014 -9.2925624 -9.2925624 -4.3418747 3.990256 -5.5559188 -11.459961 -9.2925624 0 1587100 -9.2926412 -9.2926412 -0.10683557 -0.15554176 -0.055040435 -0.1099245 -9.2926412 0 1587200 -9.2926414 -9.2926414 -0.024652672 -0.0080433427 -0.037446013 -0.02846866 -9.2926414 0 1587300 -9.2926415 -9.2926415 0.0048696908 -0.0058901206 -0.0074732244 0.027972417 -9.2926415 0 1587400 -9.2926415 -9.2926415 -0.0069097793 0.0031176076 -0.0096561182 -0.014190827 -9.2926415 0 1587500 -9.2926415 -9.2926415 -0.000735605 0.0010287953 -0.0011330447 -0.0021025656 -9.2926415 0 1587600 -9.2926415 -9.2926415 -0.00026341851 0.00049618074 -0.00050376628 -0.00078267 -9.2926415 0 1587687 -9.2926415 -9.2926415 0.0001406242 2.5200451e-05 0.00030080323 9.5868935e-05 -9.2926415 0 Loop time of 2.09496 on 1 procs for 673 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2925623596 -9.29264147651 -9.29264147651 Force two-norm initial, final = 0.0359762 8.45505e-07 Force max component initial, final = 0.030329 7.95996e-07 Final line search alpha, max atom move = 1 7.95996e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9933 | 1.9933 | 1.9933 | 0.0 | 95.15 Neigh | 0.0030334 | 0.0030334 | 0.0030334 | 0.0 | 0.14 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.07835 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1587687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587687 -9.2954389 -9.2954389 -5.3963175 4.4170411 -6.3858327 -14.220161 -9.2954389 0 1587700 -9.2955403 -9.2955403 -0.32783744 -0.63805218 0.37288741 -0.71834755 -9.2955403 0 1587800 -9.2955623 -9.2955623 0.033299622 0.034616731 0.061482007 0.0038001287 -9.2955623 0 1587900 -9.2955623 -9.2955623 0.01971694 0.0026961386 0.039586538 0.016868145 -9.2955623 0 1588000 -9.2955623 -9.2955623 0.027817634 0.0091019104 0.061268869 0.013082121 -9.2955623 0 1588100 -9.2955624 -9.2955624 0.0016127091 0.0093612928 -0.02031849 0.015795324 -9.2955624 0 1588200 -9.2955624 -9.2955624 0.0049416591 0.016336647 0.0032895694 -0.004801239 -9.2955624 0 1588300 -9.2955624 -9.2955624 -0.0086325492 -0.012936147 -0.010652291 -0.0023092098 -9.2955624 0 1588400 -9.2955624 -9.2955624 0.0015260687 0.00057280042 0.0045412212 -0.00053581546 -9.2955624 0 1588500 -9.2955624 -9.2955624 -0.0012433787 -0.0017210646 -0.00016913644 -0.001839935 -9.2955624 0 1588600 -9.2955624 -9.2955624 0.00012138336 -8.7077863e-05 0.00018792806 0.00026329988 -9.2955624 0 1588700 -9.2955624 -9.2955624 -1.8966049e-06 -1.6297777e-05 5.0450252e-06 5.5629366e-06 -9.2955624 0 1588753 -9.2955624 -9.2955624 -2.0570524e-10 -1.9950894e-07 -1.7819297e-07 3.770848e-07 -9.2955624 0 Loop time of 3.02893 on 1 procs for 1066 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29543886023 -9.29556236724 -9.29556236724 Force two-norm initial, final = 0.0437061 1.55405e-09 Force max component initial, final = 0.0376278 9.9784e-10 Final line search alpha, max atom move = 0.5 4.9892e-10 Iterations, force evaluations = 1066 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8621 | 2.8621 | 2.8621 | 0.0 | 94.49 Neigh | 0.0048606 | 0.0048606 | 0.0048606 | 0.0 | 0.16 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 1.01 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.04 Other | | 0.1301 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588753 -9.2986554 -9.2986554 -6.5408639 4.6511745 -7.8585719 -16.415194 -9.2986554 0 1588800 -9.2988087 -9.2988087 0.48943759 0.60814171 1.4882869 -0.62811587 -9.2988087 0 1588900 -9.2988142 -9.2988142 -0.13363042 -0.27421892 -0.073358056 -0.053314277 -9.2988142 0 1589000 -9.2988144 -9.2988144 0.080617328 0.063213614 0.14449305 0.034145316 -9.2988144 0 1589100 -9.2988145 -9.2988145 -0.024933545 -0.023994073 -0.0061243361 -0.044682226 -9.2988145 0 1589200 -9.2988145 -9.2988145 0.0034787932 -0.00068181199 0.0040386037 0.0070795878 -9.2988145 0 1589300 -9.2988145 -9.2988145 0.012443153 0.010476005 0.020743446 0.0061100082 -9.2988145 0 1589400 -9.2988145 -9.2988145 -2.1276595e-05 0.0007269999 0.0010934681 -0.0018842978 -9.2988145 0 1589500 -9.2988145 -9.2988145 -3.5380262e-05 -4.9312793e-05 -4.7836252e-05 -8.9917421e-06 -9.2988145 0 1589532 -9.2988145 -9.2988145 -8.4077665e-06 -1.7160474e-05 -2.08367e-05 1.2773875e-05 -9.2988145 0 Loop time of 1.85536 on 1 procs for 779 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 = -9.29865537349 -9.29881453907 -9.29881453907 Force two-norm initial, final = 0.0505936 1.31099e-07 Force max component initial, final = 0.0434272 5.51159e-08 Final line search alpha, max atom move = 1 5.51159e-08 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 94.54 Neigh | 0.0080714 | 0.0080714 | 0.0080714 | 0.0 | 0.44 Comm | 0.022309 | 0.022309 | 0.022309 | 0.0 | 1.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.06995 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 1589532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589532 -9.3017826 -9.3017826 -5.6229518 7.1056186 -9.1523066 -14.822167 -9.3017826 0 1589600 -9.3019154 -9.3019154 -1.1398769 -1.450716 -1.3133479 -0.65556692 -9.3019154 0 1589700 -9.3019201 -9.3019201 -0.26398273 0.10449261 -0.28548146 -0.61095934 -9.3019201 0 1589800 -9.3019215 -9.3019215 0.16953312 0.13913081 0.22206984 0.1473987 -9.3019215 0 1589900 -9.301922 -9.301922 -0.15384638 -0.031057127 0.031134074 -0.4616161 -9.301922 0 1590000 -9.3019221 -9.3019221 -0.011749001 -0.026036031 -0.016198736 0.0069877643 -9.3019221 0 1590100 -9.3019221 -9.3019221 0.0089242438 0.0047213818 0.0068405159 0.015210834 -9.3019221 0 1590200 -9.3019221 -9.3019221 4.4627122e-05 0.00051899986 0.00018972902 -0.00057484751 -9.3019221 0 1590294 -9.3019221 -9.3019221 8.4649281e-06 1.8228574e-05 4.4649385e-05 -3.7483175e-05 -9.3019221 0 Loop time of 2.39565 on 1 procs for 762 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30178256336 -9.30192213073 -9.30192213073 Force two-norm initial, final = 0.050562 1.78388e-07 Force max component initial, final = 0.0392033 1.18087e-07 Final line search alpha, max atom move = 1 1.18087e-07 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2657 | 2.2657 | 2.2657 | 0.0 | 94.57 Neigh | 0.0044134 | 0.0044134 | 0.0044134 | 0.0 | 0.18 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 1.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.03 Other | | 0.07945 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590294 -9.304093 -9.304093 -4.405529 7.7385401 -10.02343 -10.931697 -9.304093 0 1590300 -9.304146 -9.304146 -0.85778033 0.41843873 -7.1037577 4.111978 -9.304146 0 1590400 -9.3041719 -9.3041719 -0.01332877 -0.18641904 -0.11868431 0.26511705 -9.3041719 0 1590500 -9.3041719 -9.3041719 -0.01387425 -0.014314659 -0.018082977 -0.0092251153 -9.3041719 0 1590600 -9.3041719 -9.3041719 0.00033514181 0.00022605014 0.00018325353 0.00059612176 -9.3041719 0 1590632 -9.3041719 -9.3041719 0.00041004307 0.00041327348 0.0005162057 0.00030065002 -9.3041719 0 Loop time of 0.77833 on 1 procs for 338 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.304092957 -9.30417192154 -9.30417192154 Force two-norm initial, final = 0.0447363 1.92418e-06 Force max component initial, final = 0.0289074 1.36511e-06 Final line search alpha, max atom move = 1 1.36511e-06 Iterations, force evaluations = 338 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73747 | 0.73747 | 0.73747 | 0.0 | 94.75 Neigh | 0.0035658 | 0.0035658 | 0.0035658 | 0.0 | 0.46 Comm | 0.0090702 | 0.0090702 | 0.0090702 | 0.0 | 1.17 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.04 Other | | 0.02785 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590632 -9.3047295 -9.3047295 -1.0351786 9.8586131 -10.22662 -2.737529 -9.3047295 0 1590700 -9.3047408 -9.3047408 0.19361608 0.15903255 0.19335535 0.22846036 -9.3047408 0 1590800 -9.3047411 -9.3047411 -0.033113023 0.0017999366 0.005316935 -0.10645594 -9.3047411 0 1590900 -9.3047412 -9.3047412 -0.0093807455 -0.030845604 -0.010890673 0.01359404 -9.3047412 0 1591000 -9.3047412 -9.3047412 -0.0091011275 0.0052909163 -0.0036952693 -0.028899029 -9.3047412 0 1591100 -9.3047412 -9.3047412 -0.0016061661 -0.00057746889 -0.001915495 -0.0023255344 -9.3047412 0 1591200 -9.3047412 -9.3047412 -0.00079653454 -0.0011836021 -0.00093326879 -0.00027273272 -9.3047412 0 1591300 -9.3047412 -9.3047412 -0.00040030688 -0.0013939444 -0.0002892352 0.00048225897 -9.3047412 0 1591334 -9.3047412 -9.3047412 0.00010176658 -0.00010934714 0.00015613291 0.00025851397 -9.3047412 0 Loop time of 1.48885 on 1 procs for 702 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 = -9.30472952827 -9.30474122581 -9.30474122581 Force two-norm initial, final = 0.0382847 9.435e-07 Force max component initial, final = 0.0270387 6.83508e-07 Final line search alpha, max atom move = 1 6.83508e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4096 | 1.4096 | 1.4096 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 1.24 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.05999 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591334 -9.3028203 -9.3028203 3.5515908 10.672914 -9.5221318 9.5039896 -9.3028203 0 1591400 -9.3028758 -9.3028758 0.076849574 0.39553682 0.20266449 -0.36765259 -9.3028758 0 1591500 -9.302878 -9.302878 -0.33092645 -0.28918695 -0.084587204 -0.61900518 -9.302878 0 1591600 -9.3028786 -9.3028786 -0.048441414 0.0039224786 0.0008778292 -0.15012455 -9.3028786 0 1591700 -9.3028789 -9.3028789 0.0011927136 -0.0074171513 0.014277567 -0.0032822747 -9.3028789 0 1591800 -9.302879 -9.302879 -0.010340159 -0.018116957 0.01299113 -0.025894649 -9.302879 0 1591900 -9.302879 -9.302879 1.8915233e-05 2.5927416e-05 1.9505683e-05 1.13126e-05 -9.302879 0 1591917 -9.302879 -9.302879 1.5069664e-05 -1.4803359e-05 8.1751962e-05 -2.1739611e-05 -9.302879 0 Loop time of 1.32333 on 1 procs for 583 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 = -9.30282033351 -9.30287897979 -9.30287897979 Force two-norm initial, final = 0.0457757 2.28058e-07 Force max component initial, final = 0.0282177 2.16225e-07 Final line search alpha, max atom move = 1 2.16225e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 94.93 Neigh | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.17 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 1.17 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.04 Other | | 0.04868 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591917 -9.2980979 -9.2980979 9.474529 10.940613 -6.7662753 24.24925 -9.2980979 0 1592000 -9.2984178 -9.2984178 -0.01095529 0.47877864 -0.3697517 -0.14189282 -9.2984178 0 1592100 -9.2984211 -9.2984211 -0.013592136 -0.054461503 -0.058287251 0.071972347 -9.2984211 0 1592200 -9.2984211 -9.2984211 0.042052318 0.020939193 0.018986324 0.086231436 -9.2984211 0 1592300 -9.2984211 -9.2984211 0.0050534781 -0.00086124341 0.013505038 0.0025166401 -9.2984211 0 1592400 -9.2984211 -9.2984211 -0.00015161554 0.00035261699 -0.00045412634 -0.00035333728 -9.2984211 0 1592500 -9.2984211 -9.2984211 -1.0680228e-06 -1.307085e-06 -7.0230022e-07 -1.1946833e-06 -9.2984211 0 1592600 -9.2984211 -9.2984211 -1.6627913e-07 -1.9140394e-07 -1.7644495e-07 -1.3098851e-07 -9.2984211 0 1592627 -9.2984211 -9.2984211 4.6425505e-09 3.2096423e-09 5.4530255e-09 5.2649838e-09 -9.2984211 0 Loop time of 1.59887 on 1 procs for 710 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29809793887 -9.29842113284 -9.29842113284 Force two-norm initial, final = 0.0740806 8.48293e-11 Force max component initial, final = 0.0641192 2.38977e-11 Final line search alpha, max atom move = 0.5 1.19488e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 94.37 Neigh | 0.009043 | 0.009043 | 0.009043 | 0.0 | 0.57 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 1.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.0608 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1592627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592627 -9.291141 -9.291141 13.515935 9.0981277 -5.9709412 37.420619 -9.291141 0 1592700 -9.2918402 -9.2918402 -0.81124618 -0.3583105 -1.6577339 -0.41769413 -9.2918402 0 1592800 -9.2918632 -9.2918632 0.02275181 0.057272472 0.070985094 -0.060002134 -9.2918632 0 1592900 -9.2918635 -9.2918635 0.028065258 -0.00070541155 -0.00049181879 0.085393004 -9.2918635 0 1593000 -9.2918636 -9.2918636 0.00098894266 -0.0057875419 -0.0045056933 0.013260063 -9.2918636 0 1593100 -9.2918636 -9.2918636 -0.0054434981 -0.0038374482 -0.010306573 -0.0021864731 -9.2918636 0 1593200 -9.2918636 -9.2918636 -9.8556483e-06 1.0754812e-05 -3.2987396e-05 -7.3343605e-06 -9.2918636 0 1593260 -9.2918636 -9.2918636 -4.9203047e-06 -8.0413619e-06 -1.0777738e-05 4.0581858e-06 -9.2918636 0 Loop time of 1.44261 on 1 procs for 633 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29114102681 -9.29186358321 -9.29186358321 Force two-norm initial, final = 0.105537 3.72348e-08 Force max component initial, final = 0.0989772 2.85243e-08 Final line search alpha, max atom move = 1 2.85243e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 94.41 Neigh | 0.0084777 | 0.0084777 | 0.0084777 | 0.0 | 0.59 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 1.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.05371 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593260 -9.2830929 -9.2830929 16.441001 6.7966636 -4.0001546 46.526494 -9.2830929 0 1593300 -9.2840857 -9.2840857 0.19971085 0.17306283 0.64397563 -0.21790591 -9.2840857 0 1593400 -9.2841382 -9.2841382 -0.012209908 -0.0032990996 -0.12153314 0.088202515 -9.2841382 0 1593500 -9.2841387 -9.2841387 0.011795247 0.011644574 -0.045163143 0.068904309 -9.2841387 0 1593600 -9.2841388 -9.2841388 0.0086571923 0.0045518264 0.0209888 0.00043095056 -9.2841388 0 1593700 -9.2841388 -9.2841388 -0.00049920637 -0.00074520524 3.4839053e-06 -0.00075589777 -9.2841388 0 1593779 -9.2841388 -9.2841388 0.00071202267 0.000341649 0.0011709257 0.00062349329 -9.2841388 0 Loop time of 1.53532 on 1 procs for 519 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28309288494 -9.28413884198 -9.28413884198 Force two-norm initial, final = 0.127929 3.65131e-06 Force max component initial, final = 0.12312 3.1004e-06 Final line search alpha, max atom move = 1 3.1004e-06 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 92.38 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 0.84 Comm | 0.043441 | 0.043441 | 0.043441 | 0.0 | 2.83 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.03 Other | | 0.06019 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 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 : 1593779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593779 -9.2748653 -9.2748653 18.798548 5.0227078 -1.0922366 52.465172 -9.2748653 0 1593800 -9.2759281 -9.2759281 3.9008085 6.5376317 7.0084062 -1.8436124 -9.2759281 0 1593900 -9.2760991 -9.2760991 -0.016829704 0.057084172 0.019666331 -0.12723962 -9.2760991 0 1594000 -9.2761022 -9.2761022 -0.035790188 -0.072336969 -0.056867566 0.021833969 -9.2761022 0 1594100 -9.2761025 -9.2761025 -0.15187286 -0.14430726 -0.1046098 -0.20670152 -9.2761025 0 1594200 -9.2761027 -9.2761027 0.0027563402 -0.00078532663 0.00018224941 0.0088720979 -9.2761027 0 1594292 -9.2761027 -9.2761027 -0.00036021754 -0.00010241297 -0.00031825535 -0.00065998428 -9.2761027 0 Loop time of 1.61523 on 1 procs for 513 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27486528489 -9.27610273623 -9.27610273623 Force two-norm initial, final = 0.142775 2.58115e-06 Force max component initial, final = 0.138912 1.74731e-06 Final line search alpha, max atom move = 1 1.74731e-06 Iterations, force evaluations = 513 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 95.33 Neigh | 0.016197 | 0.016197 | 0.016197 | 0.0 | 1.00 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 0.94 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.04343 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1594292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594292 -9.2672234 -9.2672234 15.815049 0.15138686 -2.0507672 49.344528 -9.2672234 0 1594300 -9.2680141 -9.2680141 -6.087777 0.92470505 -1.7092399 -17.478796 -9.2680141 0 1594400 -9.2683694 -9.2683694 -0.18344764 -0.37191914 -0.059136487 -0.11928731 -9.2683694 0 1594500 -9.2683714 -9.2683714 -0.010003839 0.01558331 0.061751863 -0.10734669 -9.2683714 0 1594600 -9.2683716 -9.2683716 -0.046838568 -0.071396206 -0.017857643 -0.051261855 -9.2683716 0 1594700 -9.2683717 -9.2683717 0.0026066283 0.0092009955 0.00063571945 -0.0020168301 -9.2683717 0 1594800 -9.2683717 -9.2683717 0.0016007709 0.0011469164 0.0018511684 0.0018042279 -9.2683717 0 1594900 -9.2683717 -9.2683717 0.00037197451 -0.00012651463 0.00056590951 0.00067652864 -9.2683717 0 1594998 -9.2683717 -9.2683717 2.9764515e-09 -9.4767436e-08 1.2899338e-07 -2.5296593e-08 -9.2683717 0 Loop time of 2.11427 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 = -9.26722336569 -9.26837171374 -9.26837171374 Force two-norm initial, final = 0.13399 7.47605e-09 Force max component initial, final = 0.130736 1.65472e-09 Final line search alpha, max atom move = 0.5 8.27361e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0243 | 2.0243 | 2.0243 | 0.0 | 95.75 Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 0.38 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 0.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.03 Other | | 0.06118 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1594998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594998 -9.2603661 -9.2603661 14.477671 -0.71346192 -1.6441497 45.790625 -9.2603661 0 1595000 -9.2604248 -9.2604248 -0.050222082 2.5942293 2.9212143 -5.6661098 -9.2604248 0 1595100 -9.2613384 -9.2613384 -0.099378529 -0.28169362 0.66458179 -0.68102375 -9.2613384 0 1595200 -9.2613405 -9.2613405 -0.058562278 -0.043776499 -0.056971329 -0.074939007 -9.2613405 0 1595300 -9.2613406 -9.2613406 -0.016589623 -0.022007806 -0.021573772 -0.0061872921 -9.2613406 0 1595400 -9.2613406 -9.2613406 0.004695599 0.0059328675 0.00407802 0.0040759093 -9.2613406 0 1595490 -9.2613407 -9.2613407 0.00017154526 0.00072155334 -5.5225741e-05 -0.00015169182 -9.2613407 0 Loop time of 1.16214 on 1 procs for 492 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.26036610135 -9.26134065056 -9.26134065056 Force two-norm initial, final = 0.124395 2.30077e-06 Force max component initial, final = 0.121397 1.91425e-06 Final line search alpha, max atom move = 1 1.91425e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 94.39 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 1.02 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 1.16 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.04 Other | | 0.03925 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1595490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595490 -9.2543313 -9.2543313 14.05208 -0.75329206 -0.4262278 43.33576 -9.2543313 0 1595500 -9.2550026 -9.2550026 -11.036551 -8.8877592 -12.824614 -11.397281 -9.2550026 0 1595600 -9.2551633 -9.2551633 -0.73905304 -1.7459617 0.171454 -0.64265139 -9.2551633 0 1595700 -9.2551665 -9.2551665 -0.10651407 -0.03947525 -0.27547548 -0.0045914932 -9.2551665 0 1595800 -9.2551672 -9.2551672 -0.062154329 -0.042585117 0.18453418 -0.32841205 -9.2551672 0 1595900 -9.2551677 -9.2551677 -0.032458293 -0.069506597 -0.011674145 -0.016194138 -9.2551677 0 1596000 -9.2551677 -9.2551677 -0.00016121203 -0.0092152224 -0.0052148737 0.01394646 -9.2551677 0 1596100 -9.2551678 -9.2551678 0.000516791 0.0006546684 8.0144809e-05 0.00081555981 -9.2551678 0 1596200 -9.2551678 -9.2551678 2.1618181e-07 3.3924966e-06 -8.177938e-06 5.4339868e-06 -9.2551678 0 1596206 -9.2551678 -9.2551678 1.5140922e-06 3.3085881e-06 9.9939515e-07 2.3429338e-07 -9.2551678 0 Loop time of 2.13946 on 1 procs for 716 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.25433134699 -9.25516775154 -9.25516775154 Force two-norm initial, final = 0.117501 6.21865e-08 Force max component initial, final = 0.114955 1.10363e-08 Final line search alpha, max atom move = 0.5 5.51817e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0071 | 2.0071 | 2.0071 | 0.0 | 93.81 Neigh | 0.042469 | 0.042469 | 0.042469 | 0.0 | 1.99 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 1.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.03 Other | | 0.0674 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596206 -9.2491771 -9.2491771 12.189464 -1.3986928 -0.18873534 38.155821 -9.2491771 0 1596300 -9.2498086 -9.2498086 -0.14815263 -0.97022866 0.056756948 0.46901383 -9.2498086 0 1596400 -9.2498232 -9.2498232 -0.093541908 0.38907609 -0.17705841 -0.49264341 -9.2498232 0 1596500 -9.2498254 -9.2498254 -0.065098432 0.14798298 -0.033417365 -0.30986092 -9.2498254 0 1596600 -9.2498274 -9.2498274 0.029081002 0.0086796917 0.10993956 -0.031376245 -9.2498274 0 1596700 -9.2498274 -9.2498274 0.049425871 0.066685828 0.035773957 0.045817828 -9.2498274 0 1596800 -9.2498274 -9.2498274 0.0025573947 0.00053618843 0.0021589204 0.0049770751 -9.2498274 0 1596878 -9.2498274 -9.2498274 -1.6448647e-05 7.4342475e-05 -0.00038179813 0.00025810971 -9.2498274 0 Loop time of 1.6131 on 1 procs for 672 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24917708683 -9.24982741348 -9.24982741348 Force two-norm initial, final = 0.103498 1.45403e-06 Force max component initial, final = 0.101272 1.01382e-06 Final line search alpha, max atom move = 1 1.01382e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 93.67 Neigh | 0.0092783 | 0.0092783 | 0.0092783 | 0.0 | 0.58 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 1.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.06027 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596878 -9.2448306 -9.2448306 10.315059 -1.6938075 -0.060342894 32.699327 -9.2448306 0 1596900 -9.2452526 -9.2452526 -0.63710819 0.45371032 -0.91460072 -1.4504342 -9.2452526 0 1597000 -9.2453106 -9.2453106 -0.01999447 0.11382402 0.1823048 -0.35611223 -9.2453106 0 1597100 -9.2453116 -9.2453116 -0.05604393 0.023302507 0.011009549 -0.20244385 -9.2453116 0 1597200 -9.2453118 -9.2453118 -0.079176775 -0.0069081609 -0.026041522 -0.20458064 -9.2453118 0 1597300 -9.2453119 -9.2453119 -0.001009348 0.010440104 -0.0091139547 -0.0043541933 -9.2453119 0 1597400 -9.2453119 -9.2453119 0.024224264 0.0013897878 -0.020889443 0.092172447 -9.2453119 0 1597500 -9.2453119 -9.2453119 -0.0022642888 -0.0044066078 0.00045790002 -0.0028441587 -9.2453119 0 1597600 -9.2453119 -9.2453119 0.00012702432 0.00031917764 -5.7038045e-06 6.7599133e-05 -9.2453119 0 1597700 -9.2453119 -9.2453119 0.00011014552 0.00018173352 -7.120486e-06 0.00015582352 -9.2453119 0 1597779 -9.2453119 -9.2453119 2.9372118e-06 4.735674e-06 9.7670193e-07 3.0992593e-06 -9.2453119 0 Loop time of 2.75709 on 1 procs for 901 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2448306369 -9.24531190252 -9.24531190252 Force two-norm initial, final = 0.088751 2.0353e-08 Force max component initial, final = 0.0868345 1.25822e-08 Final line search alpha, max atom move = 1 1.25822e-08 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5996 | 2.5996 | 2.5996 | 0.0 | 94.29 Neigh | 0.008502 | 0.008502 | 0.008502 | 0.0 | 0.31 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.03 Other | | 0.1217 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597779 -9.2412475 -9.2412475 8.5050245 -1.7335303 0.0034804198 27.245123 -9.2412475 0 1597800 -9.2415427 -9.2415427 -0.40124317 -0.15580557 -0.46622242 -0.58170154 -9.2415427 0 1597900 -9.2415836 -9.2415836 -0.04950557 -0.53308534 0.36164572 0.022922902 -9.2415836 0 1598000 -9.2415847 -9.2415847 0.17185272 0.38122685 0.032033317 0.10229798 -9.2415847 0 1598100 -9.2415851 -9.2415851 -0.01747866 -0.089109342 0.16705251 -0.13037914 -9.2415851 0 1598200 -9.2415852 -9.2415852 -0.0023771422 -0.0027144083 -0.0049035933 0.00048657492 -9.2415852 0 1598300 -9.2415852 -9.2415852 0.0003333446 0.0013221832 -0.00099049169 0.00066834226 -9.2415852 0 1598400 -9.2415852 -9.2415852 -2.1515334e-05 1.490186e-05 -5.1061235e-05 -2.8386628e-05 -9.2415852 0 1598485 -9.2415852 -9.2415852 4.9881828e-09 6.6320293e-08 1.1990294e-07 -1.7125869e-07 -9.2415852 0 Loop time of 1.60982 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 = -9.24124748371 -9.24158522196 -9.24158522196 Force two-norm initial, final = 0.073996 2.33566e-08 Force max component initial, final = 0.0723836 5.85745e-09 Final line search alpha, max atom move = 0.5 2.92872e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 94.37 Neigh | 0.0057919 | 0.0057919 | 0.0057919 | 0.0 | 0.36 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 1.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.04 Other | | 0.06388 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598485 -9.2383806 -9.2383806 6.7890921 -1.5937923 0.028480374 21.932588 -9.2383806 0 1598500 -9.23857 -9.23857 -0.1296503 -1.0212941 -2.1375516 2.7698949 -9.23857 0 1598600 -9.2386015 -9.2386015 0.062691758 0.053872884 0.023643486 0.1105589 -9.2386015 0 1598700 -9.2386021 -9.2386021 0.18587878 0.39968668 0.21778225 -0.059832599 -9.2386021 0 1598800 -9.2386023 -9.2386023 0.014618431 0.032249132 0.0052243993 0.0063817607 -9.2386023 0 1598900 -9.2386023 -9.2386023 0.0019349669 -0.00065869846 0.00062269876 0.0058409003 -9.2386023 0 1599000 -9.2386023 -9.2386023 0.00062580114 0.00036830383 0.00030434024 0.0012047593 -9.2386023 0 1599100 -9.2386023 -9.2386023 0.00026290386 0.00023321818 0.00018110231 0.00037439107 -9.2386023 0 1599195 -9.2386023 -9.2386023 -8.5236805e-08 -1.2012044e-06 8.7119303e-06 -7.7664363e-06 -9.2386023 0 Loop time of 1.6117 on 1 procs for 710 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 = -9.23838058484 -9.23860232282 -9.23860232282 Force two-norm initial, final = 0.0596038 5.32665e-08 Force max component initial, final = 0.0582922 2.31612e-08 Final line search alpha, max atom move = 1 2.31612e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5229 | 1.5229 | 1.5229 | 0.0 | 94.49 Neigh | 0.0059049 | 0.0059049 | 0.0059049 | 0.0 | 0.37 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 1.23 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Other | | 0.06219 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599195 -9.2361872 -9.2361872 5.1721018 -1.3330636 0.031361262 16.818008 -9.2361872 0 1599200 -9.2362636 -9.2362636 -15.295469 -14.918128 -14.343588 -16.62469 -9.2362636 0 1599300 -9.2363142 -9.2363142 0.49684694 0.51855927 0.30000904 0.6719725 -9.2363142 0 1599400 -9.2363163 -9.2363163 -0.1787832 -0.07517459 -0.23203614 -0.22913886 -9.2363163 0 1599500 -9.2363173 -9.2363173 0.05298026 0.32579787 0.043331539 -0.21018863 -9.2363173 0 1599600 -9.2363194 -9.2363194 -0.10020844 -0.091592324 -0.058869874 -0.15016311 -9.2363194 0 1599700 -9.2363194 -9.2363194 0.0057275842 -0.002489825 -0.01112352 0.030796097 -9.2363194 0 1599800 -9.2363195 -9.2363195 0.011111201 0.017653094 0.025398584 -0.0097180737 -9.2363195 0 1599900 -9.2363195 -9.2363195 -0.00050574081 -0.00045011087 -0.00057699948 -0.00049011207 -9.2363195 0 1600000 -9.2363195 -9.2363195 -0.0018332265 -0.0020218449 -0.0022681134 -0.0012097213 -9.2363195 0 1600100 -9.2363195 -9.2363195 -3.9576581e-05 1.60537e-05 6.9777224e-05 -0.00020456067 -9.2363195 0 1600179 -9.2363195 -9.2363195 -0.00016777528 -0.0002347832 -0.00026544718 -3.0954565e-06 -9.2363195 0 Loop time of 2.22237 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23618716178 -9.23631946046 -9.23631946046 Force two-norm initial, final = 0.0457276 1.03547e-06 Force max component initial, final = 0.0447131 7.05889e-07 Final line search alpha, max atom move = 1 7.05889e-07 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1002 | 2.1002 | 2.1002 | 0.0 | 94.50 Neigh | 0.0050054 | 0.0050054 | 0.0050054 | 0.0 | 0.23 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 1.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.04 Other | | 0.08832 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600179 -9.2346321 -9.2346321 3.6461147 -0.99554513 0.02157143 11.912318 -9.2346321 0 1600200 -9.2346924 -9.2346924 -0.23494705 -0.073090128 -0.092219266 -0.53953175 -9.2346924 0 1600300 -9.2346994 -9.2346994 -0.085344271 -0.12740981 -0.014058758 -0.11456424 -9.2346994 0 1600400 -9.2346995 -9.2346995 0.018249261 0.0058026869 0.029171879 0.019773217 -9.2346995 0 1600500 -9.2346995 -9.2346995 -0.028484325 -0.040672291 -0.012216102 -0.032564582 -9.2346995 0 1600600 -9.2346995 -9.2346995 -0.0043090662 -0.000630023 -0.0048834803 -0.0074136952 -9.2346995 0 1600700 -9.2346995 -9.2346995 0.0034282993 0.0022819303 0.0028724173 0.0051305501 -9.2346995 0 1600745 -9.2346995 -9.2346995 -0.00013346971 -0.00021290576 4.7034565e-05 -0.00023453792 -9.2346995 0 Loop time of 1.28252 on 1 procs for 566 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23463207757 -9.23469950774 -9.23469950774 Force two-norm initial, final = 0.032401 9.42531e-07 Force max component initial, final = 0.0316786 6.23712e-07 Final line search alpha, max atom move = 1 6.23712e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 94.50 Neigh | 0.0040607 | 0.0040607 | 0.0040607 | 0.0 | 0.32 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 1.23 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.04 Other | | 0.0501 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600745 -9.2336895 -9.2336895 2.1979005 -0.61399724 0.0057422439 7.2019566 -9.2336895 0 1600800 -9.2337142 -9.2337142 -0.08902236 -0.11225668 -0.076315923 -0.078494475 -9.2337142 0 1600900 -9.2337145 -9.2337145 0.0057265314 0.0054693132 -0.0012723468 0.012982628 -9.2337145 0 1601000 -9.2337145 -9.2337145 0.0018633751 0.00093396003 0.00044615391 0.0042100113 -9.2337145 0 1601100 -9.2337145 -9.2337145 0.00018771745 0.00018133048 0.00018225362 0.00019956827 -9.2337145 0 1601124 -9.2337145 -9.2337145 2.8353369e-05 0.00024337367 0.00032548071 -0.00048379427 -9.2337145 0 Loop time of 0.883608 on 1 procs for 379 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 = -9.23368946749 -9.2337145332 -9.2337145332 Force two-norm initial, final = 0.0195921 1.69092e-06 Force max component initial, final = 0.0191557 1.2868e-06 Final line search alpha, max atom move = 1 1.2868e-06 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82605 | 0.82605 | 0.82605 | 0.0 | 93.49 Neigh | 0.012314 | 0.012314 | 0.012314 | 0.0 | 1.39 Comm | 0.010699 | 0.010699 | 0.010699 | 0.0 | 1.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.04 Other | | 0.0341 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1601124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601124 -9.2333435 -9.2333435 0.81148992 -0.21403452 -0.013313859 2.6618181 -9.2333435 0 1601200 -9.2333469 -9.2333469 0.012714052 0.0024181256 -0.094229134 0.12995316 -9.2333469 0 1601300 -9.233347 -9.233347 -0.014799464 0.0024746771 -0.019946874 -0.026926195 -9.233347 0 1601400 -9.233347 -9.233347 0.0017027324 0.0004264358 0.0014764831 0.0032052783 -9.233347 0 1601500 -9.233347 -9.233347 -7.4838192e-05 -2.6142084e-05 -0.0027620015 0.002563629 -9.233347 0 1601543 -9.233347 -9.233347 -0.00094316677 -0.001108573 -0.00056745158 -0.0011534758 -9.233347 0 Loop time of 0.934706 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23334348003 -9.23334696434 -9.23334696434 Force two-norm initial, final = 0.00723863 4.52978e-06 Force max component initial, final = 0.00708067 3.06835e-06 Final line search alpha, max atom move = 1 3.06835e-06 Iterations, force evaluations = 419 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88334 | 0.88334 | 0.88334 | 0.0 | 94.50 Neigh | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.15 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 1.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.03768 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601543 -9.2335885 -9.2335885 -0.53069961 0.18108156 -0.03455548 -1.7386249 -9.2335885 0 1601600 -9.23359 -9.23359 -0.026608186 -0.0074333538 -0.033065096 -0.03932611 -9.23359 0 1601700 -9.23359 -9.23359 0.011483567 0.0036558956 0.026086846 0.0047079584 -9.23359 0 1601800 -9.23359 -9.23359 0.00081122684 -0.01267491 0.0074243317 0.0076842586 -9.23359 0 1601900 -9.2335901 -9.2335901 -0.00048037307 -0.0019056695 0.001554207 -0.0010896567 -9.2335901 0 1602000 -9.2335901 -9.2335901 1.5826965e-05 -3.8170059e-06 3.9257531e-05 1.2040371e-05 -9.2335901 0 1602052 -9.2335901 -9.2335901 7.4656395e-08 -5.5558809e-07 -8.6556631e-07 1.6451236e-06 -9.2335901 0 Loop time of 1.16622 on 1 procs for 509 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23358854354 -9.23359005512 -9.23359005512 Force two-norm initial, final = 0.00473873 5.18517e-09 Force max component initial, final = 0.00462509 4.37636e-09 Final line search alpha, max atom move = 1 4.37636e-09 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 1.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.04 Other | | 0.04438 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602052 -9.2344295 -9.2344295 -1.8414627 0.55722735 -0.053670374 -6.0279452 -9.2344295 0 1602100 -9.2344475 -9.2344475 -0.17085467 -0.41182712 -0.29783647 0.19709959 -9.2344475 0 1602200 -9.234448 -9.234448 0.015485808 0.011029026 -0.0047356428 0.04016404 -9.234448 0 1602300 -9.234448 -9.234448 0.00027879933 -0.0017776035 0.0045279144 -0.001913913 -9.234448 0 1602400 -9.234448 -9.234448 -0.00072522299 -0.00090503666 -0.0011994045 -7.1227765e-05 -9.234448 0 1602411 -9.234448 -9.234448 3.0564369e-05 8.9185442e-06 2.5603943e-05 5.7170621e-05 -9.234448 0 Loop time of 0.765292 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 = energy tolerance Energy initial, next-to-last, final = -9.2344294671 -9.2344480138 -9.2344480138 Force two-norm initial, final = 0.0164093 6.47681e-07 Force max component initial, final = 0.0160351 1.52081e-07 Final line search alpha, max atom move = 1 1.52081e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72373 | 0.72373 | 0.72373 | 0.0 | 94.57 Neigh | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.10 Comm | 0.0096166 | 0.0096166 | 0.0096166 | 0.0 | 1.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.04 Other | | 0.03072 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602411 -9.2358814 -9.2358814 -3.1383653 0.89321933 -0.070854454 -10.237461 -9.2358814 0 1602500 -9.2359355 -9.2359355 0.031073794 -0.28303935 -0.0045801728 0.3808409 -9.2359355 0 1602600 -9.2359359 -9.2359359 0.0063530095 0.03005043 0.028438395 -0.039429797 -9.2359359 0 1602700 -9.2359359 -9.2359359 -0.00042015033 -0.00012032668 -0.0024929384 0.0013528141 -9.2359359 0 1602800 -9.2359359 -9.2359359 0.00035516154 -1.311623e-06 0.0001563885 0.00091040775 -9.2359359 0 1602900 -9.2359359 -9.2359359 -2.2656662e-05 -1.4503372e-05 -1.7407825e-05 -3.6058788e-05 -9.2359359 0 1603000 -9.2359359 -9.2359359 6.2681089e-07 3.2190843e-07 3.3256537e-07 1.2259589e-06 -9.2359359 0 1603100 -9.2359359 -9.2359359 -2.6857631e-08 -2.8235738e-08 -2.2843146e-08 -2.9494009e-08 -9.2359359 0 1603138 -9.2359359 -9.2359359 -2.0671911e-09 -1.9163401e-09 -2.0847315e-09 -2.2005016e-09 -9.2359359 0 Loop time of 1.75876 on 1 procs for 727 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23588135127 -9.23593590939 -9.23593590939 Force two-norm initial, final = 0.0278554 9.93556e-12 Force max component initial, final = 0.0272303 5.85302e-12 Final line search alpha, max atom move = 1 5.85302e-12 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6559 | 1.6559 | 1.6559 | 0.0 | 94.15 Neigh | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 0.14 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 1.14 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.07952 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603138 -9.2379693 -9.2379693 -4.4336224 1.1715725 -0.083061715 -14.389378 -9.2379693 0 1603200 -9.2380763 -9.2380763 -0.20221802 -0.46191343 -0.13966588 -0.0050747618 -9.2380763 0 1603300 -9.2380782 -9.2380782 -0.12938517 -0.079320788 -0.1958852 -0.11294951 -9.2380782 0 1603400 -9.2380786 -9.2380786 0.13350094 -0.038082695 0.29846945 0.14011606 -9.2380786 0 1603500 -9.2380791 -9.2380791 0.0076318768 0.031986114 0.010663183 -0.019753667 -9.2380791 0 1603600 -9.2380793 -9.2380793 0.0052447542 0.0088747331 -0.020806138 0.027665667 -9.2380793 0 1603700 -9.2380793 -9.2380793 0.0060779957 -0.0084134918 0.018141058 0.0085064213 -9.2380793 0 1603800 -9.2380793 -9.2380793 0.012680659 0.027702634 0.017262938 -0.0069235945 -9.2380793 0 1603900 -9.2380793 -9.2380793 -1.1698577e-06 0.00015261401 -0.00022313169 6.7008106e-05 -9.2380793 0 1603920 -9.2380793 -9.2380793 -0.00020434848 -0.00023779379 -0.00028618473 -8.9066911e-05 -9.2380793 0 Loop time of 1.71176 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.23796930241 -9.23807927865 -9.23807927865 Force two-norm initial, final = 0.0391332 1.22908e-06 Force max component initial, final = 0.0382675 7.60925e-07 Final line search alpha, max atom move = 1 7.60925e-07 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 94.34 Neigh | 0.0056779 | 0.0056779 | 0.0056779 | 0.0 | 0.33 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 1.36 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.05 Other | | 0.06709 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 1603920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603920 -9.2407275 -9.2407275 -5.7376212 1.3707476 -0.086398167 -18.497213 -9.2407275 0 1604000 -9.2409114 -9.2409114 0.23358479 1.1064498 -0.68247666 0.27678123 -9.2409114 0 1604100 -9.2409131 -9.2409131 0.023424097 0.0077421677 0.040520474 0.02200965 -9.2409131 0 1604200 -9.2409131 -9.2409131 0.087035033 0.027253807 0.12364616 0.11020513 -9.2409131 0 1604300 -9.2409131 -9.2409131 0.0080168617 0.0090193982 0.00076734309 0.014263844 -9.2409131 0 1604400 -9.2409131 -9.2409131 0.00044579026 8.9862156e-05 0.0014569947 -0.00020948605 -9.2409131 0 1604500 -9.2409131 -9.2409131 -0.00033794184 -7.9092253e-05 -0.00045189621 -0.00048283706 -9.2409131 0 1604600 -9.2409131 -9.2409131 -7.8349211e-05 -0.0001579125 -0.00017463093 9.7495801e-05 -9.2409131 0 1604626 -9.2409131 -9.2409131 -2.8307119e-07 -6.3881291e-07 8.9254054e-09 -2.1932606e-07 -9.2409131 0 Loop time of 1.64455 on 1 procs for 706 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24072753832 -9.2409131323 -9.2409131323 Force two-norm initial, final = 0.0502761 3.58538e-08 Force max component initial, final = 0.0491803 6.53089e-09 Final line search alpha, max atom move = 0.5 3.26545e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 93.86 Neigh | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.22 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 1.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.07645 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 1604626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604626 -9.2441976 -9.2441976 -7.0556314 1.4654613 -0.073253356 -22.559102 -9.2441976 0 1604700 -9.2444758 -9.2444758 -0.30821086 -0.14438108 0.307498 -1.0877495 -9.2444758 0 1604800 -9.2444797 -9.2444797 0.0051429848 0.0034342885 -0.0037882705 0.015782936 -9.2444797 0 1604900 -9.2444797 -9.2444797 0.011705814 0.01656203 0.01091719 0.0076382235 -9.2444797 0 1605000 -9.2444797 -9.2444797 0.00040253365 0.0010449227 -5.1412039e-05 0.00021409024 -9.2444797 0 1605013 -9.2444797 -9.2444797 -2.7266787e-06 1.1571011e-05 4.6996465e-05 -6.6747512e-05 -9.2444797 0 Loop time of 0.892682 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.24419759726 -9.2444797293 -9.2444797293 Force two-norm initial, final = 0.0612776 4.61068e-07 Force max component initial, final = 0.0599616 1.77413e-07 Final line search alpha, max atom move = 1 1.77413e-07 Iterations, force evaluations = 387 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83978 | 0.83978 | 0.83978 | 0.0 | 94.07 Neigh | 0.0055964 | 0.0055964 | 0.0055964 | 0.0 | 0.63 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 1.27 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.04 Other | | 0.03554 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 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 : 1605013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605013 -9.2484645 -9.2484645 -7.1708068 3.0973157 0.11377277 -24.723509 -9.2484645 0 1605100 -9.2488188 -9.2488188 0.46584317 0.15746166 1.0419418 0.19812603 -9.2488188 0 1605200 -9.2488358 -9.2488358 -0.008047257 0.10503995 -0.11480968 -0.01437204 -9.2488358 0 1605300 -9.2488361 -9.2488361 0.0022230916 0.026938518 -0.016227053 -0.0040421907 -9.2488361 0 1605400 -9.2488361 -9.2488361 0.01055888 -0.0063554405 0.023730564 0.014301517 -9.2488361 0 1605500 -9.2488362 -9.2488362 0.0024478202 0.0034403291 -0.0077229699 0.011626101 -9.2488362 0 1605600 -9.2488362 -9.2488362 0.0035336264 0.012564061 -0.00041412789 -0.0015490544 -9.2488362 0 1605700 -9.2488362 -9.2488362 0.0010226607 -0.0003016331 0.002762081 0.00060753417 -9.2488362 0 1605800 -9.2488362 -9.2488362 -0.0021840742 -0.0015401593 -0.0028703159 -0.0021417475 -9.2488362 0 1605900 -9.2488362 -9.2488362 0.00016764985 0.00034668671 0.00017592691 -1.9664076e-05 -9.2488362 0 1606000 -9.2488362 -9.2488362 -6.0111485e-06 -4.3050842e-05 2.5860952e-05 -8.4355582e-07 -9.2488362 0 1606075 -9.2488362 -9.2488362 -7.3746478e-09 -3.7931513e-06 3.1722319e-06 5.9879546e-07 -9.2488362 0 Loop time of 2.35717 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.24846445415 -9.24883616921 -9.24883616921 Force two-norm initial, final = 0.0676694 1.39374e-08 Force max component initial, final = 0.0656899 1.00735e-08 Final line search alpha, max atom move = 0.5 5.03676e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2272 | 2.2272 | 2.2272 | 0.0 | 94.49 Neigh | 0.0050311 | 0.0050311 | 0.0050311 | 0.0 | 0.21 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 1.25 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.04 Other | | 0.09414 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 1606075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606075 -9.2535222 -9.2535222 -9.7270232 1.1295816 0.039404649 -30.350056 -9.2535222 0 1606100 -9.2540076 -9.2540076 -5.0444033 -11.96534 -1.5382595 -1.6296106 -9.2540076 0 1606200 -9.2540575 -9.2540575 0.0172136 0.043783278 -0.13727035 0.14512787 -9.2540575 0 1606300 -9.2540577 -9.2540577 -0.0077248731 -0.028659291 -0.0036974295 0.009182101 -9.2540577 0 1606400 -9.2540577 -9.2540577 0.0001853789 -0.0041673866 -0.011016762 0.015740286 -9.2540577 0 1606500 -9.2540577 -9.2540577 -0.00039461679 -0.0010065583 0.00033081061 -0.00050810271 -9.2540577 0 1606577 -9.2540577 -9.2540577 -3.4232102e-05 -6.5912983e-05 -2.421168e-06 -3.4362155e-05 -9.2540577 0 Loop time of 1.08153 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25352222082 -9.25405768778 -9.25405768778 Force two-norm initial, final = 0.0823185 2.72103e-07 Force max component initial, final = 0.0806076 1.7496e-07 Final line search alpha, max atom move = 1 1.7496e-07 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 93.61 Neigh | 0.011255 | 0.011255 | 0.011255 | 0.0 | 1.04 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 1.32 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.04 Other | | 0.04296 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 1606577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606577 -9.2594207 -9.2594207 -11.007474 0.67613287 0.19890511 -33.897461 -9.2594207 0 1606600 -9.2600305 -9.2600305 0.13948634 -1.0936217 1.6611952 -0.14911451 -9.2600305 0 1606700 -9.2601107 -9.2601107 -0.14039407 0.15087322 -0.42540104 -0.14665437 -9.2601107 0 1606800 -9.2601124 -9.2601124 0.0014978007 -0.17546004 0.41553548 -0.23558203 -9.2601124 0 1606900 -9.2601127 -9.2601127 -0.039272158 -0.066653376 -0.0034820085 -0.04768109 -9.2601127 0 1607000 -9.2601129 -9.2601129 -0.025571706 -0.026556898 -0.02899412 -0.021164099 -9.2601129 0 1607100 -9.2601129 -9.2601129 0.0026403153 0.002715556 0.0046105628 0.00059482704 -9.2601129 0 1607200 -9.2601129 -9.2601129 -0.001204734 -0.0015700738 -0.0033126174 0.0012684891 -9.2601129 0 1607291 -9.2601129 -9.2601129 -0.00041767997 0.00013569584 -0.00043712123 -0.00095161453 -9.2601129 0 Loop time of 1.63073 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.25942071943 -9.26011289762 -9.26011289762 Force two-norm initial, final = 0.0919017 2.81308e-06 Force max component initial, final = 0.0899836 2.52613e-06 Final line search alpha, max atom move = 1 2.52613e-06 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 93.89 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 0.79 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 1.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.06489 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 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 : 1607291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607291 -9.2662665 -9.2662665 -12.320552 -0.38375718 0.69507028 -37.272969 -9.2662665 0 1607300 -9.2668554 -9.2668554 1.8853297 9.7219801 12.831169 -16.89716 -9.2668554 0 1607400 -9.2670973 -9.2670973 -1.0640462 -0.36146802 -1.1506154 -1.6800551 -9.2670973 0 1607500 -9.2671138 -9.2671138 0.013632075 0.015358606 0.0078548512 0.017682769 -9.2671138 0 1607600 -9.2671139 -9.2671139 -0.00089369709 -0.00077650639 -0.0048625198 0.0029579349 -9.2671139 0 1607700 -9.2671139 -9.2671139 -0.00091853907 -0.00096636381 -0.00099329041 -0.00079596299 -9.2671139 0 1607800 -9.2671139 -9.2671139 0.00041279129 0.00034248537 0.00077531935 0.00012056917 -9.2671139 0 1607819 -9.2671139 -9.2671139 0.00016348365 0.00015917851 0.00026502393 6.6248507e-05 -9.2671139 0 Loop time of 1.23634 on 1 procs for 528 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 = -9.2662665115 -9.26711385767 -9.26711385767 Force two-norm initial, final = 0.101046 8.67369e-07 Force max component initial, final = 0.0988838 7.02693e-07 Final line search alpha, max atom move = 1 7.02693e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 94.02 Neigh | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 0.80 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 1.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.04 Other | | 0.0478 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1607819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607819 -9.2739302 -9.2739302 -12.712921 -0.11748541 1.2152127 -39.236491 -9.2739302 0 1607900 -9.2748489 -9.2748489 0.889858 -0.020990672 1.157981 1.5325837 -9.2748489 0 1608000 -9.2748842 -9.2748842 0.020045425 0.068731366 -0.060559489 0.051964399 -9.2748842 0 1608100 -9.2748845 -9.2748845 -0.024648991 -0.014874395 -0.02885143 -0.030221148 -9.2748845 0 1608200 -9.2748845 -9.2748845 -0.0052273938 -0.0014121126 0.0049783063 -0.019248375 -9.2748845 0 1608300 -9.2748845 -9.2748845 -0.0034193881 -0.0047005145 0.0013122898 -0.0068699397 -9.2748845 0 1608400 -9.2748845 -9.2748845 -0.0004721129 -0.00044642541 3.8513469e-05 -0.0010084268 -9.2748845 0 1608438 -9.2748845 -9.2748845 -5.4271577e-05 -0.0001463586 0.00012604843 -0.00014250456 -9.2748845 0 Loop time of 1.37193 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.27393017994 -9.27488453006 -9.27488453006 Force two-norm initial, final = 0.106405 6.51911e-07 Force max component initial, final = 0.104027 3.87747e-07 Final line search alpha, max atom move = 1 3.87747e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 93.95 Neigh | 0.010079 | 0.010079 | 0.010079 | 0.0 | 0.73 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 1.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.04 Other | | 0.05446 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 1608438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608438 -9.2820061 -9.2820061 -13.752081 -2.977538 1.6698014 -39.948505 -9.2820061 0 1608500 -9.2829951 -9.2829951 -0.25456787 -0.1902656 -0.38712883 -0.18630918 -9.2829951 0 1608600 -9.2830173 -9.2830173 0.31511688 0.15023848 0.57767162 0.21744055 -9.2830173 0 1608700 -9.2830175 -9.2830175 -0.0087024896 -0.0049554404 -0.018516635 -0.0026353936 -9.2830175 0 1608800 -9.2830175 -9.2830175 0.0082093638 0.013252692 0.010445341 0.00093005846 -9.2830175 0 1608900 -9.2830175 -9.2830175 -0.0006593415 -0.00026203471 -0.00060323586 -0.0011127539 -9.2830175 0 1609000 -9.2830175 -9.2830175 1.8053009e-05 -9.4235013e-05 -0.00024276187 0.0003911559 -9.2830175 0 1609006 -9.2830175 -9.2830175 0.00076758904 0.001711726 0.00093059653 -0.00033955539 -9.2830175 0 Loop time of 1.49882 on 1 procs for 568 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28200613839 -9.28301750298 -9.28301750298 Force two-norm initial, final = 0.108682 5.24369e-06 Force max component initial, final = 0.10585 4.53212e-06 Final line search alpha, max atom move = 1 4.53212e-06 Iterations, force evaluations = 568 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 93.64 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 0.96 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 1.10 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.03 Other | | 0.06389 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 30 Dangerous builds = 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 : 1609006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609006 -9.2900109 -9.2900109 -13.339642 -4.872839 2.8425256 -37.988613 -9.2900109 0 1609100 -9.2909137 -9.2909137 -0.326745 0.34816555 -1.5395022 0.21110163 -9.2909137 0 1609200 -9.2909399 -9.2909399 0.021674869 0.069652133 0.015113459 -0.019740984 -9.2909399 0 1609300 -9.2909401 -9.2909401 0.0074738466 0.020482421 0.026670222 -0.024731103 -9.2909401 0 1609400 -9.2909401 -9.2909401 -0.0079631969 -0.010928025 -0.0021093884 -0.010852177 -9.2909401 0 1609500 -9.2909402 -9.2909402 -0.00010127034 0.00057546097 -0.0028305215 0.0019512495 -9.2909402 0 1609600 -9.2909402 -9.2909402 0.0010218747 0.0017129058 0.00047524253 0.00087747588 -9.2909402 0 1609613 -9.2909402 -9.2909402 -0.00015444922 -6.190465e-05 -0.00027292673 -0.00012851627 -9.2909402 0 Loop time of 1.58115 on 1 procs for 607 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 = -9.29001093391 -9.29094015054 -9.29094015054 Force two-norm initial, final = 0.104092 8.97138e-07 Force max component initial, final = 0.100593 7.22269e-07 Final line search alpha, max atom move = 1 7.22269e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 93.65 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 1.09 Comm | 0.030022 | 0.030022 | 0.030022 | 0.0 | 1.90 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.04 Other | | 0.05233 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 38 Dangerous builds = 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 : 1609613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609613 -9.2971333 -9.2971333 -11.690475 -6.956669 4.5047999 -32.619557 -9.2971333 0 1609700 -9.2978552 -9.2978552 1.3026366 -0.30051727 1.1876902 3.020737 -9.2978552 0 1609800 -9.2978611 -9.2978611 0.051839945 0.029592988 -0.052432559 0.17835941 -9.2978611 0 1609900 -9.2978612 -9.2978612 0.0057348356 0.0080039646 0.00094396653 0.0082565756 -9.2978612 0 1610000 -9.2978612 -9.2978612 0.0015021843 0.0025429878 0.0013431491 0.00062041588 -9.2978612 0 1610100 -9.2978612 -9.2978612 -0.00011453656 -8.7683423e-05 -0.0001870238 -6.8902469e-05 -9.2978612 0 1610115 -9.2978612 -9.2978612 -9.4491825e-06 6.4768591e-06 -9.9383909e-06 -2.4886016e-05 -9.2978612 0 Loop time of 1.09293 on 1 procs for 502 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29713326758 -9.29786123189 -9.29786123189 Force two-norm initial, final = 0.0911581 8.35985e-08 Force max component initial, final = 0.0863265 6.58693e-08 Final line search alpha, max atom move = 1 6.58693e-08 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 93.37 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 1.27 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 1.39 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.04 Other | | 0.04283 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1610115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610115 -9.3024631 -9.3024631 -9.2417112 -9.3291972 5.4033271 -23.799263 -9.3024631 0 1610200 -9.3028248 -9.3028248 -0.16159049 -0.40673422 0.12985617 -0.20789343 -9.3028248 0 1610300 -9.3028262 -9.3028262 -0.1731641 -0.084889898 -0.22618842 -0.20841398 -9.3028262 0 1610400 -9.3028263 -9.3028263 -0.0087933874 0.055683158 -0.03300206 -0.04906126 -9.3028263 0 1610500 -9.3028264 -9.3028264 -0.0071482386 -0.0054468479 -0.0051780951 -0.010819773 -9.3028264 0 1610600 -9.3028264 -9.3028264 -0.00045425951 0.00039976147 -0.0010666048 -0.00069593518 -9.3028264 0 1610700 -9.3028264 -9.3028264 -0.00010350719 -0.00022330801 -9.5657587e-05 8.444023e-06 -9.3028264 0 1610800 -9.3028264 -9.3028264 -5.6468974e-06 9.6002542e-06 -5.1267641e-06 -2.1414182e-05 -9.3028264 0 1610841 -9.3028264 -9.3028264 7.5391552e-08 1.2724395e-08 1.029586e-07 1.1049166e-07 -9.3028264 0 Loop time of 1.66649 on 1 procs for 726 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30246314213 -9.30282639884 -9.30282639884 Force two-norm initial, final = 0.0705889 7.62706e-10 Force max component initial, final = 0.0629521 2.92288e-10 Final line search alpha, max atom move = 0.5 1.46144e-10 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5481 | 1.5481 | 1.5481 | 0.0 | 92.90 Neigh | 0.0077696 | 0.0077696 | 0.0077696 | 0.0 | 0.47 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 1.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.04 Other | | 0.09052 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1610841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610841 -9.3051508 -9.3051508 -4.3118854 -10.065365 8.7145459 -11.584837 -9.3051508 0 1610900 -9.3052382 -9.3052382 -0.21681356 -0.89539657 0.30865925 -0.063703374 -9.3052382 0 1611000 -9.3052398 -9.3052398 0.027795472 0.01021885 0.048496729 0.024670836 -9.3052398 0 1611100 -9.3052399 -9.3052399 0.014496391 0.021549869 0.018195576 0.0037437277 -9.3052399 0 1611200 -9.3052399 -9.3052399 0.01634827 0.024245492 0.020591937 0.0042073809 -9.3052399 0 1611280 -9.3052399 -9.3052399 -0.00032938474 -0.00052194485 -0.00039957966 -6.6629706e-05 -9.3052399 0 Loop time of 0.956065 on 1 procs for 439 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30515084485 -9.30523992904 -9.30523992904 Force two-norm initial, final = 0.0471991 2.10184e-06 Force max component initial, final = 0.0306328 1.38022e-06 Final line search alpha, max atom move = 1 1.38022e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90496 | 0.90496 | 0.90496 | 0.0 | 94.65 Neigh | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.23 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.04 Other | | 0.03661 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 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 : 1611280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611280 -9.3051101 -9.3051101 0.24318284 -10.206964 10.303031 0.63348125 -9.3051101 0 1611300 -9.3051177 -9.3051177 -0.071186043 -0.044651684 -0.060516236 -0.10839021 -9.3051177 0 1611400 -9.3051177 -9.3051177 -0.00095974453 0.00096864755 0.0032373388 -0.00708522 -9.3051177 0 1611500 -9.3051177 -9.3051177 -2.1014884e-05 0.00029334206 0.00023413545 -0.00059052217 -9.3051177 0 1611538 -9.3051177 -9.3051177 0.00036933518 0.00019335148 0.00023266407 0.00068198999 -9.3051177 0 Loop time of 0.533615 on 1 procs for 258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3051100956 -9.30511769091 -9.30511769091 Force two-norm initial, final = 0.0383816 2.06885e-06 Force max component initial, final = 0.0272393 1.80305e-06 Final line search alpha, max atom move = 1 1.80305e-06 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50528 | 0.50528 | 0.50528 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067003 | 0.0067003 | 0.0067003 | 0.0 | 1.26 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.04 Other | | 0.02136 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:20:37 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 Created orthogonal box = (0 0 0) to (6.44993 3.72387 176.351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.59991 7.44774 9.12158 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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.1230426 -9.1230426 321.09099 -24.949226 -24.949226 1013.1714 -9.1230426 0 100 -9.2685763 -9.2685763 -3.5674301 -2.8144334 -5.062775 -2.825082 -9.2685763 0 200 -9.2694121 -9.2694121 0.78621236 0.75433634 0.82214439 0.78215636 -9.2694121 0 300 -9.2696818 -9.2696818 -1.5153017 -2.0321319 -1.211281 -1.3024921 -9.2696818 0 400 -9.2697329 -9.2697329 -0.015968271 1.0103385 0.34213335 -1.4003767 -9.2697329 0 500 -9.2697504 -9.2697504 0.065999782 0.042528297 0.090738507 0.064732542 -9.2697504 0 600 -9.2879249 -9.2879249 -5.4562906 -10.693287 -8.377904 2.7023191 -9.2879249 0 700 -9.2957292 -9.2957292 9.2061546 13.056114 -7.4166556 21.979005 -9.2957292 0 800 -9.2991362 -9.2991362 -2.3574491 -2.8955941 0.78095495 -4.9577082 -9.2991362 0 900 -9.3005491 -9.3005491 -8.6536193 -12.981785 0.46326703 -13.44234 -9.3005491 0 1000 -9.3015162 -9.3015162 1.2231316 1.5198407 1.263859 0.88569501 -9.3015162 0 1100 -9.3019654 -9.3019654 0.1277923 0.15393101 0.061954585 0.16749129 -9.3019654 0 1200 -9.3026987 -9.3026987 -0.3576288 -1.666622 -0.062738549 0.65647419 -9.3026987 0 1300 -9.3028319 -9.3028319 0.34145891 0.59684311 0.18838012 0.23915351 -9.3028319 0 1400 -9.3031863 -9.3031863 -0.15178514 0.37417064 -0.4698613 -0.35966477 -9.3031863 0 1500 -9.3032529 -9.3032529 0.24313716 -1.303007 -2.0337106 4.066129 -9.3032529 0 1600 -9.3032788 -9.3032788 -0.11964615 -0.0054660307 -0.17758859 -0.17588384 -9.3032788 0 1700 -9.3032797 -9.3032797 0.12008082 0.27804654 0.10471638 -0.022520451 -9.3032797 0 1800 -9.3032863 -9.3032863 0.32371025 0.66085699 0.024289289 0.28598449 -9.3032863 0 1900 -9.3032911 -9.3032911 0.15112917 -0.10270512 0.33791551 0.21817713 -9.3032911 0 2000 -9.3032966 -9.3032966 0.31888525 0.84425071 0.40577238 -0.29336735 -9.3032966 0 2100 -9.303301 -9.303301 0.095643233 -0.022622433 0.038455777 0.27109636 -9.303301 0 2200 -9.3033019 -9.3033019 0.11033389 0.045863632 0.15062613 0.13451189 -9.3033019 0 2300 -9.303302 -9.303302 -0.026557771 0.021020736 -0.051752429 -0.048941619 -9.303302 0 2400 -9.303302 -9.303302 0.001135529 -0.056929051 0.032061221 0.028274417 -9.303302 0 2500 -9.303302 -9.303302 0.044852482 0.031366745 0.08793769 0.015253011 -9.303302 0 2600 -9.303302 -9.303302 -0.0060928148 0.019768664 -0.024495655 -0.013551453 -9.303302 0 2700 -9.3033021 -9.3033021 -0.0072122007 -0.0077298785 -0.0058211141 -0.0080856095 -9.3033021 0 2800 -9.3033021 -9.3033021 0.00033471665 -0.008018717 -0.0075623282 0.016585195 -9.3033021 0 2900 -9.3033021 -9.3033021 -0.0010766329 -0.00050792746 -0.0017015509 -0.0010204202 -9.3033021 0 3000 -9.3033021 -9.3033021 -2.002628e-05 -0.00011257858 5.4783021e-05 -2.2832824e-06 -9.3033021 0 3030 -9.3033021 -9.3033021 0.0001311598 0.00047248684 -0.00017051235 9.1504914e-05 -9.3033021 0 Loop time of 8.37764 on 1 procs for 3030 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 = -9.12304263509 -9.30330206255 -9.30330206255 Force two-norm initial, final = 2.82087 1.38368e-06 Force max component initial, final = 2.67855 1.25209e-06 Final line search alpha, max atom move = 1 1.25209e-06 Iterations, force evaluations = 3030 6045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6361 | 7.6361 | 7.6361 | 0.0 | 91.15 Neigh | 0.29488 | 0.29488 | 0.29488 | 0.0 | 3.52 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 1.44 Output | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3252 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 582 Dangerous builds = 357 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030 -9.1227352 -9.1227352 317.76734 66.720614 -113.16154 999.74295 -9.1227352 0 3100 -9.2644016 -9.2644016 3.5602539 -0.65406755 1.6453085 9.6895206 -9.2644016 0 3200 -9.2659576 -9.2659576 -2.2632524 2.2493637 -0.61451767 -8.4246032 -9.2659576 0 3300 -9.2701339 -9.2701339 0.22446674 29.829703 -0.01883734 -29.137466 -9.2701339 0 3400 -9.2945162 -9.2945162 1.3245981 2.3228562 1.0302133 0.62072474 -9.2945162 0 3500 -9.2997231 -9.2997231 -17.419174 -5.2953419 -42.000634 -4.9615471 -9.2997231 0 3600 -9.3032646 -9.3032646 13.554183 5.470226 24.891227 10.301096 -9.3032646 0 3700 -9.3043272 -9.3043272 -7.7550969 -15.265214 5.736431 -13.736508 -9.3043272 0 3800 -9.3051258 -9.3051258 0.14041259 0.14223686 0.38381471 -0.10481379 -9.3051258 0 3900 -9.30523 -9.30523 -3.3474783 -8.7948873 3.3034881 -4.5510357 -9.30523 0 4000 -9.3053447 -9.3053447 -0.4629137 -0.66343951 0.39763557 -1.1229372 -9.3053447 0 4100 -9.3054029 -9.3054029 1.4646846 3.1914146 1.3843449 -0.18170556 -9.3054029 0 4200 -9.3054334 -9.3054334 0.041937421 0.1892876 0.69772447 -0.76119981 -9.3054334 0 4300 -9.3054565 -9.3054565 1.1968172 -1.353974 0.13111138 4.8133142 -9.3054565 0 4400 -9.3054701 -9.3054701 -0.01994233 -0.0030642834 -0.018708437 -0.038054269 -9.3054701 0 4500 -9.3054703 -9.3054703 -0.00089050857 -0.03298482 -0.0077288249 0.038042119 -9.3054703 0 4600 -9.3054704 -9.3054704 0.0056366333 0.00455151 0.007903439 0.0044549511 -9.3054704 0 4700 -9.3054704 -9.3054704 0.0056194134 0.0037152821 -0.0066283469 0.019771305 -9.3054704 0 4800 -9.3054704 -9.3054704 0.00034956116 -0.0044924221 0.0040293995 0.0015117061 -9.3054704 0 4900 -9.3054704 -9.3054704 -0.00031139348 -0.0058160254 0.010419008 -0.0055371635 -9.3054704 0 5000 -9.3054704 -9.3054704 -1.1606996e-05 7.6754017e-05 -2.4700415e-05 -8.6874589e-05 -9.3054704 0 5057 -9.3054704 -9.3054704 4.3673717e-05 -0.00013200074 0.00025646964 6.5522464e-06 -9.3054704 0 Loop time of 6.33526 on 1 procs for 2027 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12273523039 -9.30547044904 -9.30547044904 Force two-norm initial, final = 2.80216 7.79651e-07 Force max component initial, final = 2.64343 6.79553e-07 Final line search alpha, max atom move = 1 6.79553e-07 Iterations, force evaluations = 2027 4040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7125 | 5.7125 | 5.7125 | 0.0 | 90.17 Neigh | 0.28079 | 0.28079 | 0.28079 | 0.0 | 4.43 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 1.74 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2316 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 529 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -9.3054394 -9.3054394 0.05762244 -1.6780846 1.6985723 0.15237963 -9.3054394 0 5100 -9.3054396 -9.3054396 0.0040397436 0.0032240278 0.0011985048 0.0076966983 -9.3054396 0 5200 -9.3054396 -9.3054396 -6.9972568e-06 5.4703631e-05 2.7739089e-06 -7.8469311e-05 -9.3054396 0 5300 -9.3054396 -9.3054396 -5.3341802e-08 -1.7296304e-07 1.9429748e-09 1.0994656e-08 -9.3054396 0 5400 -9.3054396 -9.3054396 8.9545541e-09 -8.7240603e-09 1.289363e-08 2.2694092e-08 -9.3054396 0 5500 -9.3054396 -9.3054396 -8.9534988e-10 -1.8267863e-09 -7.8269445e-10 -7.6568899e-11 -9.3054396 0 5542 -9.3054396 -9.3054396 -7.0242881e-10 -8.2751032e-10 8.596376e-10 -2.1394137e-09 -9.3054396 0 Loop time of 1.07448 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30543942635 -9.30543964023 -9.30543964023 Force two-norm initial, final = 0.00632608 8.52977e-12 Force max component initial, final = 0.00449065 5.65613e-12 Final line search alpha, max atom move = 1 5.65613e-12 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 1.21 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.04272 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5542 -9.305349 -9.305349 0.16821632 -1.6573476 1.7172406 0.44475596 -9.305349 0 5600 -9.3053493 -9.3053493 -0.0043721467 0.030143698 0.0064572519 -0.04971739 -9.3053493 0 5700 -9.3053493 -9.3053493 0.00015843437 -0.0019472473 0.0043378895 -0.0019153391 -9.3053493 0 5800 -9.3053493 -9.3053493 0.00051755006 -0.000960182 0.00098861949 0.0015242127 -9.3053493 0 5857 -9.3053493 -9.3053493 0.00024201422 -1.4887401e-05 0.00047622933 0.00026470073 -9.3053493 0 Loop time of 0.791493 on 1 procs for 315 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 = -9.30534901532 -9.30534933186 -9.30534933186 Force two-norm initial, final = 0.00642401 1.4821e-06 Force max component initial, final = 0.00454001 1.259e-06 Final line search alpha, max atom move = 1 1.259e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7556 | 0.7556 | 0.7556 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 1.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.04 Other | | 0.02728 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5857 -9.3052024 -9.3052024 0.27313203 -1.6334935 1.7319776 0.72091192 -9.3052024 0 5900 -9.3052029 -9.3052029 0.0080870079 -0.0039694922 0.015222254 0.013008262 -9.3052029 0 6000 -9.3052029 -9.3052029 0.0032569712 -0.016510478 0.01240856 0.013872831 -9.3052029 0 6100 -9.3052029 -9.3052029 0.00042884564 0.00027567918 0.00069841669 0.00031244104 -9.3052029 0 6104 -9.3052029 -9.3052029 -0.00040068195 -0.00043217455 -1.7726994e-05 -0.0007521443 -9.3052029 0 Loop time of 0.619218 on 1 procs for 247 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 = -9.3052023979 -9.30520290265 -9.30520290265 Force two-norm initial, final = 0.00659136 3.10262e-06 Force max component initial, final = 0.004579 1.98851e-06 Final line search alpha, max atom move = 1 1.98851e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58038 | 0.58038 | 0.58038 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062413 | 0.0062413 | 0.0062413 | 0.0 | 1.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.04 Other | | 0.03231 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6104 -9.3050032 -9.3050032 0.37076696 -1.6071067 1.7410933 0.97831433 -9.3050032 0 6200 -9.3050039 -9.3050039 0.0060501788 -0.0014275698 0.0081261997 0.011451906 -9.3050039 0 6300 -9.305004 -9.305004 0.0020984081 -0.0043623906 -0.002591654 0.013249269 -9.305004 0 6400 -9.305004 -9.305004 2.9242215e-05 8.6740008e-05 -0.00015320783 0.00015419447 -9.305004 0 6463 -9.305004 -9.305004 1.6097992e-08 8.069994e-07 5.1065999e-06 -5.8653053e-06 -9.305004 0 Loop time of 0.777806 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 = energy tolerance Energy initial, next-to-last, final = -9.3050031907 -9.30500395077 -9.30500395077 Force two-norm initial, final = 0.00680387 2.19627e-08 Force max component initial, final = 0.00460314 1.55067e-08 Final line search alpha, max atom move = 1 1.55067e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73704 | 0.73704 | 0.73704 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095015 | 0.0095015 | 0.0095015 | 0.0 | 1.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.04 Other | | 0.03087 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6463 -9.3047552 -9.3047552 0.46272303 -1.5772862 1.7461617 1.2192936 -9.3047552 0 6500 -9.3047562 -9.3047562 -0.15613831 -0.11313223 -0.11284896 -0.24243374 -9.3047562 0 6600 -9.3047562 -9.3047562 -0.00053482731 -0.010502984 -0.0097133975 0.0186119 -9.3047562 0 6700 -9.3047562 -9.3047562 0.0011418686 0.0010920203 0.0010962321 0.0012373534 -9.3047562 0 6800 -9.3047562 -9.3047562 -4.0147298e-05 0.0010287076 0.0009745896 -0.0021237391 -9.3047562 0 6900 -9.3047562 -9.3047562 7.5369608e-05 8.6694941e-05 6.1943816e-05 7.7470066e-05 -9.3047562 0 7000 -9.3047562 -9.3047562 5.3358801e-07 3.3038761e-06 -1.1848748e-06 -5.1823728e-07 -9.3047562 0 7100 -9.3047562 -9.3047562 -5.4475782e-07 -4.0752521e-07 -7.0946434e-07 -5.1728393e-07 -9.3047562 0 7106 -9.3047562 -9.3047562 2.5734004e-08 -3.1602561e-07 1.6848643e-07 2.2474119e-07 -9.3047562 0 Loop time of 1.52532 on 1 procs for 643 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3047551691 -9.30475623567 -9.30475623567 Force two-norm initial, final = 0.00704656 1.12066e-09 Force max component initial, final = 0.0046166 8.35576e-10 Final line search alpha, max atom move = 1 8.35576e-10 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4507 | 1.4507 | 1.4507 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 1.14 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.05646 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7106 -9.3044657 -9.3044657 0.85762479 -0.7157778 1.7467375 1.5419147 -9.3044657 0 7200 -9.3044671 -9.3044671 -0.0037988583 0.01866885 -0.048534578 0.018469153 -9.3044671 0 7300 -9.3044672 -9.3044672 -0.0058592624 0.025365442 -0.026719429 -0.0162238 -9.3044672 0 7400 -9.3044672 -9.3044672 0.00094088098 0.0012561839 0.0020349007 -0.00046844161 -9.3044672 0 7500 -9.3044672 -9.3044672 -0.0002154244 -0.00016593309 -0.0001352255 -0.00034511461 -9.3044672 0 7568 -9.3044672 -9.3044672 2.4442506e-05 -6.2771267e-05 2.9939652e-05 0.00010615913 -9.3044672 0 Loop time of 0.971856 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30446568814 -9.30446719348 -9.30446719348 Force two-norm initial, final = 0.00651321 5.76441e-07 Force max component initial, final = 0.00461819 2.80675e-07 Final line search alpha, max atom move = 1 2.80675e-07 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92057 | 0.92057 | 0.92057 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 1.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.03872 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -9.3041373 -9.3041373 0.62065526 -1.5214431 1.7419999 1.6414089 -9.3041373 0 7600 -9.304139 -9.304139 -0.031433818 -0.014653243 -0.037160767 -0.042487443 -9.304139 0 7700 -9.304139 -9.304139 0.014568464 0.031929458 -0.0089325271 0.020708462 -9.304139 0 7800 -9.3041391 -9.3041391 -0.025058162 -0.039211268 -0.017346106 -0.018617111 -9.3041391 0 7900 -9.3041391 -9.3041391 0.0085808537 0.0044019169 0.019404943 0.0019357017 -9.3041391 0 8000 -9.3041391 -9.3041391 -0.0011974146 0.0039718087 0.0026358651 -0.010199918 -9.3041391 0 8100 -9.3041391 -9.3041391 -0.00015013456 -0.00018828529 -0.00017378892 -8.8329462e-05 -9.3041391 0 8200 -9.3041391 -9.3041391 2.1144135e-05 1.0051591e-06 3.5051984e-06 5.8922049e-05 -9.3041391 0 8235 -9.3041391 -9.3041391 3.4591784e-05 3.5789326e-05 4.0324074e-05 2.7661951e-05 -9.3041391 0 Loop time of 1.68913 on 1 procs for 667 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 = -9.30413731043 -9.30413907213 -9.30413907213 Force two-norm initial, final = 0.00756572 1.75434e-07 Force max component initial, final = 0.0046058 1.06614e-07 Final line search alpha, max atom move = 1 1.06614e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 1.11 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.07767 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8235 -9.3037717 -9.3037717 0.69104247 -1.4859796 1.7341763 1.8249307 -9.3037717 0 8300 -9.3037738 -9.3037738 0.029121726 0.031563677 0.027769329 0.028032171 -9.3037738 0 8400 -9.3037738 -9.3037738 0.0026064122 0.016487462 -0.014002617 0.0053343921 -9.3037738 0 8500 -9.3037738 -9.3037738 -0.001720931 -0.0031497248 -7.5736543e-05 -0.0019373318 -9.3037738 0 8600 -9.3037738 -9.3037738 -0.00015452054 0.00014836866 -0.00050100632 -0.00011092396 -9.3037738 0 8700 -9.3037738 -9.3037738 -1.6947356e-05 -6.5051437e-06 2.7442321e-06 -4.7081156e-05 -9.3037738 0 8772 -9.3037738 -9.3037738 -6.9618131e-06 6.1080136e-07 -1.0878915e-05 -1.0617325e-05 -9.3037738 0 Loop time of 1.30367 on 1 procs for 537 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3037717197 -9.30377384486 -9.30377384486 Force two-norm initial, final = 0.00780968 4.98433e-08 Force max component initial, final = 0.00482517 2.87638e-08 Final line search alpha, max atom move = 1 2.87638e-08 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 1.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.04 Other | | 0.04932 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8772 -9.3033729 -9.3033729 0.75425417 -1.4492818 1.7223705 1.9896738 -9.3033729 0 8800 -9.3033753 -9.3033753 -0.075694924 0.20397087 -0.14857471 -0.28248094 -9.3033753 0 8900 -9.3033754 -9.3033754 0.0055498232 0.0067038893 0.0059559975 0.0039895829 -9.3033754 0 9000 -9.3033754 -9.3033754 0.0053920656 0.0023702712 0.010211156 0.0035947697 -9.3033754 0 9100 -9.3033754 -9.3033754 0.0006031973 -0.00071660718 0.0020332651 0.00049293401 -9.3033754 0 9200 -9.3033754 -9.3033754 1.4088324e-06 -0.00013351027 -8.2057179e-05 0.00021979395 -9.3033754 0 9300 -9.3033754 -9.3033754 7.4679627e-06 -1.5398389e-06 1.1131702e-07 2.383241e-05 -9.3033754 0 9317 -9.3033754 -9.3033754 -7.1856879e-06 -8.5335958e-06 -7.5510663e-06 -5.4724016e-06 -9.3033754 0 Loop time of 1.19038 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30337292533 -9.3033754066 -9.3033754066 Force two-norm initial, final = 0.00803629 3.4222e-08 Force max component initial, final = 0.00526087 2.25651e-08 Final line search alpha, max atom move = 1 2.25651e-08 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 1.23 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.04742 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9317 -9.3029448 -9.3029448 0.81047258 -1.4114497 1.7069254 2.135942 -9.3029448 0 9400 -9.3029476 -9.3029476 -0.0043705426 -0.026428522 0.0049277806 0.0083891132 -9.3029476 0 9500 -9.3029476 -9.3029476 -0.0017135518 -0.0061556968 -0.00181711 0.0028321515 -9.3029476 0 9600 -9.3029476 -9.3029476 -9.9144657e-06 -7.4422254e-05 -1.3416336e-05 5.8095194e-05 -9.3029476 0 9672 -9.3029476 -9.3029476 -2.0243719e-08 1.0561621e-07 -2.0992122e-07 4.3573853e-08 -9.3029476 0 Loop time of 0.957547 on 1 procs for 355 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30294476334 -9.30294758363 -9.30294758363 Force two-norm initial, final = 0.00824014 2.24117e-08 Force max component initial, final = 0.00564776 4.87585e-09 Final line search alpha, max atom move = 0.5 2.43793e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88727 | 0.88727 | 0.88727 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097902 | 0.0097902 | 0.0097902 | 0.0 | 1.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.04 Other | | 0.06007 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9672 -9.302491 -9.302491 0.85981061 -1.3727287 1.6880301 2.2641305 -9.302491 0 9700 -9.3024938 -9.3024938 -0.040211891 0.016104737 -0.15890814 0.022167725 -9.3024938 0 9800 -9.302494 -9.302494 0.077734127 0.016804433 0.10532444 0.11107351 -9.302494 0 9900 -9.3024941 -9.3024941 0.00090408218 -0.01892724 0.046024566 -0.024385079 -9.3024941 0 10000 -9.3024941 -9.3024941 -0.0035087209 0.015467347 0.0049030858 -0.030896595 -9.3024941 0 10100 -9.3024941 -9.3024941 -0.0025196232 -0.002829154 -0.014253539 0.0095238238 -9.3024941 0 10200 -9.3024941 -9.3024941 0.0033670308 0.0055062621 0.0039399953 0.00065483515 -9.3024941 0 10300 -9.3024941 -9.3024941 -0.00011641876 -0.00026764442 0.00012425049 -0.00020586235 -9.3024941 0 10378 -9.3024941 -9.3024941 3.1266725e-09 -5.1791452e-08 -1.1851446e-08 7.3022915e-08 -9.3024941 0 Loop time of 1.65461 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30249096884 -9.30249410335 -9.30249410335 Force two-norm initial, final = 0.00841735 1.09707e-08 Force max component initial, final = 0.00598688 2.55903e-09 Final line search alpha, max atom move = 0.5 1.27952e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 94.92 Neigh | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.07 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 1.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.04 Other | | 0.0628 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -9.3020152 -9.3020152 0.90244741 -1.3333569 1.6659175 2.3747816 -9.3020152 0 10400 -9.3020183 -9.3020183 0.0061556481 -0.03373059 -0.18104538 0.23324291 -9.3020183 0 10500 -9.3020185 -9.3020185 0.0024032247 0.063378126 0.022594619 -0.078763071 -9.3020185 0 10600 -9.3020186 -9.3020186 5.8846892e-05 0.018421244 0.0029827955 -0.021227499 -9.3020186 0 10700 -9.3020186 -9.3020186 -0.00059022103 -4.5142582e-05 0.0017744136 -0.0034999341 -9.3020186 0 10800 -9.3020186 -9.3020186 0.0014706871 0.0043596867 0.0021731428 -0.0021207683 -9.3020186 0 10900 -9.3020186 -9.3020186 -0.00013184305 -2.2772611e-05 -0.00011643156 -0.000256325 -9.3020186 0 10906 -9.3020186 -9.3020186 -3.8964519e-05 -4.7147195e-05 -5.3766516e-05 -1.5979845e-05 -9.3020186 0 Loop time of 1.20544 on 1 procs for 528 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30201515209 -9.3020185696 -9.3020185696 Force two-norm initial, final = 0.00856554 2.83198e-07 Force max component initial, final = 0.00627965 1.42175e-07 Final line search alpha, max atom move = 1 1.42175e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 94.78 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 1.19 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.04715 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10906 -9.3015208 -9.3015208 0.93858291 -1.2935605 1.6407871 2.4685221 -9.3015208 0 11000 -9.3015244 -9.3015244 -0.031391675 -0.11061574 0.0090941009 0.0073466152 -9.3015244 0 11100 -9.3015244 -9.3015244 -0.021466007 0.0055448232 -0.035498104 -0.03444474 -9.3015244 0 11200 -9.3015244 -9.3015244 -0.0055487159 -0.010567172 -0.0023552164 -0.0037237592 -9.3015244 0 11300 -9.3015244 -9.3015244 0.0032335149 0.001724481 0.003789388 0.0041866756 -9.3015244 0 11349 -9.3015244 -9.3015244 3.3539818e-06 0.00042246192 4.4031181e-05 -0.00045643115 -9.3015244 0 Loop time of 0.975763 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 = -9.30152077892 -9.30152444307 -9.30152444307 Force two-norm initial, final = 0.00868328 1.65391e-06 Force max component initial, final = 0.00652773 1.20697e-06 Final line search alpha, max atom move = 1 1.20697e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92373 | 0.92373 | 0.92373 | 0.0 | 94.67 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.08 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.03882 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11349 -9.3010112 -9.3010112 0.96860379 -1.2529482 1.613098 2.5456616 -9.3010112 0 11400 -9.3010149 -9.3010149 0.074518471 0.06141741 0.28310236 -0.12096436 -9.3010149 0 11500 -9.301015 -9.301015 -0.00013091734 -0.0034537259 0.001739941 0.001321033 -9.301015 0 11600 -9.301015 -9.301015 -0.0008326729 -3.5455592e-05 -0.0024936483 3.1085212e-05 -9.301015 0 11700 -9.301015 -9.301015 -0.00010963071 -9.3103858e-05 -9.7822294e-05 -0.00013796598 -9.301015 0 11704 -9.301015 -9.301015 2.7844076e-08 2.5721114e-06 -1.2606989e-06 -1.2278803e-06 -9.301015 0 Loop time of 0.798138 on 1 procs for 355 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30101115315 -9.30101502663 -9.30101502663 Force two-norm initial, final = 0.00876896 2.48988e-07 Force max component initial, final = 0.00673193 7.49215e-08 Final line search alpha, max atom move = 0.5 3.74608e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75664 | 0.75664 | 0.75664 | 0.0 | 94.80 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.14 Comm | 0.009479 | 0.009479 | 0.009479 | 0.0 | 1.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.05 Other | | 0.03045 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11704 -9.3004894 -9.3004894 0.9926633 -1.2130641 1.5827875 2.6082666 -9.3004894 0 11800 -9.3004934 -9.3004934 0.0033087105 -0.0033144303 -0.0050728054 0.018313367 -9.3004934 0 11900 -9.3004935 -9.3004935 -0.0080235201 -0.015586487 -0.013069565 0.0045854913 -9.3004935 0 12000 -9.3004935 -9.3004935 -0.00077970341 -0.00023163865 -0.00022519351 -0.0018822781 -9.3004935 0 12059 -9.3004935 -9.3004935 -1.0745597e-07 -0.00011737702 0.00012497311 -7.9184551e-06 -9.3004935 0 Loop time of 0.795187 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 = -9.30048941397 -9.30049345493 -9.30049345493 Force two-norm initial, final = 0.0088263 5.14564e-07 Force max component initial, final = 0.00689772 3.30502e-07 Final line search alpha, max atom move = 0.5 1.65251e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75247 | 0.75247 | 0.75247 | 0.0 | 94.63 Neigh | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.11 Comm | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 1.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.04 Other | | 0.03168 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12059 -9.2999585 -9.2999585 1.0111149 -1.1728509 1.5504128 2.6557828 -9.2999585 0 12100 -9.2999625 -9.2999625 -0.027259493 -0.13522648 -0.050063907 0.10351191 -9.2999625 0 12200 -9.2999627 -9.2999627 0.0012897738 -0.0033443027 0.013236749 -0.0060231252 -9.2999627 0 12300 -9.2999627 -9.2999627 -0.0026610427 6.6720847e-05 -0.005113633 -0.002936216 -9.2999627 0 12400 -9.2999627 -9.2999627 -0.00096855803 -0.0018430227 -0.0017628794 0.00070022807 -9.2999627 0 12500 -9.2999627 -9.2999627 -0.00012461274 0.00037025342 -0.00018686705 -0.00055722459 -9.2999627 0 12600 -9.2999627 -9.2999627 -1.454336e-06 -0.00012882227 4.098142e-05 8.3477838e-05 -9.2999627 0 12697 -9.2999627 -9.2999627 -0.00021498242 -4.1751552e-06 -0.00030350147 -0.00033727064 -9.2999627 0 Loop time of 1.44458 on 1 procs for 638 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 = -9.29995851928 -9.29996268786 -9.29996268786 Force two-norm initial, final = 0.00885233 1.21176e-06 Force max component initial, final = 0.00702362 8.91955e-07 Final line search alpha, max atom move = 1 8.91955e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 94.48 Neigh | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 1.21 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.06083 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12697 -9.2994213 -9.2994213 1.0240475 -1.132479 1.5154679 2.6891535 -9.2994213 0 12700 -9.2994216 -9.2994216 0.55910735 0.24724548 0.071037458 1.3590391 -9.2994216 0 12800 -9.2994255 -9.2994255 -0.00076418039 -0.0037896806 -0.0010233148 0.0025204542 -9.2994255 0 12900 -9.2994255 -9.2994255 6.4151268e-05 0.0065631467 0.0044681669 -0.01083886 -9.2994255 0 13000 -9.2994255 -9.2994255 3.2434706e-05 2.9481252e-05 -7.7761481e-05 0.00014558435 -9.2994255 0 13052 -9.2994255 -9.2994255 -7.4877764e-07 -4.8331356e-07 -7.4242028e-07 -1.0205991e-06 -9.2994255 0 Loop time of 0.97319 on 1 procs for 355 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29942125199 -9.29942550728 -9.29942550728 Force two-norm initial, final = 0.00884737 6.58241e-08 Force max component initial, final = 0.00711212 1.26086e-08 Final line search alpha, max atom move = 0.5 6.30428e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91482 | 0.91482 | 0.91482 | 0.0 | 94.00 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.11 Comm | 0.0096409 | 0.0096409 | 0.0096409 | 0.0 | 0.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.04 Other | | 0.0472 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13052 -9.2988802 -9.2988802 1.0324208 -1.0923842 1.4794562 2.7101905 -9.2988802 0 13100 -9.2988844 -9.2988844 0.19866859 0.23731377 0.14670107 0.21199093 -9.2988844 0 13200 -9.2988845 -9.2988845 -0.00093003714 -0.00092572814 -0.0035575567 0.0016931734 -9.2988845 0 13300 -9.2988845 -9.2988845 -9.4175588e-05 3.7408892e-05 -0.00015436803 -0.00016556762 -9.2988845 0 13400 -9.2988845 -9.2988845 6.8563161e-06 4.9501847e-06 1.1165469e-05 4.4532947e-06 -9.2988845 0 13418 -9.2988845 -9.2988845 -5.5805958e-08 -3.0259863e-08 -1.1097955e-07 -2.6178461e-08 -9.2988845 0 Loop time of 0.859235 on 1 procs for 366 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2988802128 -9.29888451667 -9.29888451667 Force two-norm initial, final = 0.00881658 7.03962e-09 Force max component initial, final = 0.00716802 1.40384e-09 Final line search alpha, max atom move = 0.5 7.01921e-10 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81687 | 0.81687 | 0.81687 | 0.0 | 95.07 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Comm | 0.009716 | 0.009716 | 0.009716 | 0.0 | 1.13 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.04 Other | | 0.03151 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13418 -9.2983378 -9.2983378 1.0359012 -1.0525309 1.4415395 2.7186949 -9.2983378 0 13500 -9.2983421 -9.2983421 0.0011075908 0.0095042587 -0.016730344 0.010548858 -9.2983421 0 13600 -9.2983421 -9.2983421 0.0051204833 0.00087791321 0.0059540002 0.0085295366 -9.2983421 0 13700 -9.2983421 -9.2983421 -0.0002608932 0.00022511866 -0.00022340622 -0.00078439203 -9.2983421 0 13800 -9.2983421 -9.2983421 -3.0717422e-05 -3.7743943e-05 1.9877812e-06 -5.6396106e-05 -9.2983421 0 13823 -9.2983421 -9.2983421 2.3523247e-05 3.9954099e-05 1.3350732e-05 1.726491e-05 -9.2983421 0 Loop time of 0.984816 on 1 procs for 405 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29833782894 -9.29834214298 -9.29834214298 Force two-norm initial, final = 0.00875772 1.21111e-07 Force max component initial, final = 0.00719077 1.05683e-07 Final line search alpha, max atom move = 1 1.05683e-07 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92174 | 0.92174 | 0.92174 | 0.0 | 93.59 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.11 Comm | 0.010775 | 0.010775 | 0.010775 | 0.0 | 1.09 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.04 Other | | 0.05075 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13823 -9.2977964 -9.2977964 1.0350362 -1.0129409 1.4022254 2.7158242 -9.2977964 0 13900 -9.2978006 -9.2978006 -0.006434473 0.074730468 0.019928361 -0.11396225 -9.2978006 0 14000 -9.2978006 -9.2978006 0.00046326533 0.00027104058 -0.0013635396 0.002482295 -9.2978006 0 14100 -9.2978006 -9.2978006 -0.00029988696 0.00015647799 -0.00014349454 -0.00091264434 -9.2978006 0 14200 -9.2978006 -9.2978006 -3.4535427e-05 -0.0011594812 -0.00019802033 0.0012538952 -9.2978006 0 14300 -9.2978006 -9.2978006 6.8843334e-06 9.778384e-06 -3.5726223e-07 1.1231879e-05 -9.2978006 0 14302 -9.2978006 -9.2978006 -1.8444492e-05 -2.9649678e-05 1.2263961e-06 -2.6910195e-05 -9.2978006 0 Loop time of 1.09831 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29779635059 -9.29780064047 -9.29780064047 Force two-norm initial, final = 0.00867335 1.06294e-07 Force max component initial, final = 0.00718343 7.84291e-08 Final line search alpha, max atom move = 1 7.84291e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 94.60 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.15 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 1.21 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.0438 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14302 -9.2972579 -9.2972579 1.0300378 -0.97381127 1.3616483 2.7022762 -9.2972579 0 14400 -9.2972621 -9.2972621 -0.0067308157 -0.070486789 0.014394584 0.035899758 -9.2972621 0 14500 -9.2972621 -9.2972621 -0.0016970158 -0.00055999545 -0.002152441 -0.0023786111 -9.2972621 0 14600 -9.2972621 -9.2972621 -1.1925631e-05 -8.2614126e-05 -8.0169617e-05 0.00012700685 -9.2972621 0 14657 -9.2972621 -9.2972621 -2.0687718e-08 -8.5306041e-07 5.2174971e-08 7.3882229e-07 -9.2972621 0 Loop time of 0.8882 on 1 procs for 355 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2972578625 -9.29726209602 -9.29726209602 Force two-norm initial, final = 0.00856485 7.28723e-08 Force max component initial, final = 0.00714786 1.57057e-08 Final line search alpha, max atom move = 0.5 7.85287e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84515 | 0.84515 | 0.84515 | 0.0 | 95.15 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.18 Comm | 0.0098848 | 0.0098848 | 0.0098848 | 0.0 | 1.11 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.04 Other | | 0.03118 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14657 -9.2967243 -9.2967243 1.0213231 -0.93497203 1.3200055 2.6789358 -9.2967243 0 14700 -9.2967283 -9.2967283 -0.0059693475 0.0045429043 -0.011949515 -0.010501432 -9.2967283 0 14800 -9.2967284 -9.2967284 0.012082725 0.017153663 0.012223899 0.0068706128 -9.2967284 0 14900 -9.2967284 -9.2967284 -0.0040559745 -0.0052560479 -0.0075265253 0.00061464972 -9.2967284 0 15000 -9.2967284 -9.2967284 0.00015216856 0.00025335147 0.00036916014 -0.00016600592 -9.2967284 0 15021 -9.2967284 -9.2967284 -3.3557757e-06 -1.7915309e-05 1.9064658e-05 -1.1216676e-05 -9.2967284 0 Loop time of 1.05297 on 1 procs for 364 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29672428776 -9.29672843556 -9.29672843556 Force two-norm initial, final = 0.00843388 1.4543e-07 Force max component initial, final = 0.00708638 5.04313e-08 Final line search alpha, max atom move = 0.5 2.52157e-08 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99463 | 0.99463 | 0.99463 | 0.0 | 94.46 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.10 Comm | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.93 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.03 Other | | 0.04702 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15021 -9.2961974 -9.2961974 1.0090907 -0.89659649 1.2774538 2.6464146 -9.2961974 0 15100 -9.2962014 -9.2962014 0.039245682 0.045445074 0.046091785 0.026200188 -9.2962014 0 15200 -9.2962014 -9.2962014 0.0017942577 0.0043367418 0.00084858273 0.00019744855 -9.2962014 0 15300 -9.2962014 -9.2962014 -0.0015825978 0.0080851227 -0.0070105378 -0.0058223783 -9.2962014 0 15400 -9.2962014 -9.2962014 0.00043764178 -6.6935747e-05 0.00024519385 0.0011346672 -9.2962014 0 15433 -9.2962014 -9.2962014 0.00012214928 0.0002442539 9.9448766e-06 0.00011224908 -9.2962014 0 Loop time of 1.02523 on 1 procs for 412 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 = -9.29619739541 -9.29620143136 -9.29620143136 Force two-norm initial, final = 0.00828183 8.03216e-07 Force max component initial, final = 0.0070006 6.46166e-07 Final line search alpha, max atom move = 1 6.46166e-07 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98021 | 0.98021 | 0.98021 | 0.0 | 95.61 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 1.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.03318 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15433 -9.2956788 -9.2956788 0.99376132 -0.8583826 1.2340828 2.6055837 -9.2956788 0 15500 -9.2956827 -9.2956827 -0.013423168 -0.017779561 -0.0078911195 -0.014598825 -9.2956827 0 15600 -9.2956827 -9.2956827 0.00072367706 0.0021236671 -0.0042805079 0.004327872 -9.2956827 0 15700 -9.2956827 -9.2956827 0.0022675374 0.0036817247 0.0064547387 -0.0033338514 -9.2956827 0 15800 -9.2956827 -9.2956827 -0.0010175123 0.0018126236 0.00028746157 -0.005152622 -9.2956827 0 15900 -9.2956827 -9.2956827 -0.00030331083 -0.00042619486 -0.00047612869 -7.6089421e-06 -9.2956827 0 15937 -9.2956827 -9.2956827 3.3511582e-05 8.501253e-05 2.6493749e-05 -1.0971533e-05 -9.2956827 0 Loop time of 1.19328 on 1 procs for 504 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29567880737 -9.29568270984 -9.29568270984 Force two-norm initial, final = 0.00811033 3.25003e-07 Force max component initial, final = 0.00689284 2.24906e-07 Final line search alpha, max atom move = 1 2.24906e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 93.80 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 1.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.04 Other | | 0.05912 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15937 -9.29517 -9.29517 0.97524374 -0.8210415 1.1900637 2.556709 -9.29517 0 16000 -9.2951737 -9.2951737 -0.026271916 -0.08574649 0.0090391011 -0.0021083586 -9.2951737 0 16100 -9.2951738 -9.2951738 -0.0023049731 -0.0047349817 0.0012768923 -0.00345683 -9.2951738 0 16200 -9.2951738 -9.2951738 -0.0054842627 -0.00013192988 -0.0024397685 -0.01388109 -9.2951738 0 16300 -9.2951738 -9.2951738 -0.00027509856 -0.00030590312 -0.0002624266 -0.00025696597 -9.2951738 0 16400 -9.2951738 -9.2951738 -0.00039176046 -0.00011287977 -0.00068948386 -0.00037291775 -9.2951738 0 16500 -9.2951738 -9.2951738 -3.1659535e-07 -1.26847e-06 7.1825844e-07 -3.995745e-07 -9.2951738 0 16600 -9.2951738 -9.2951738 9.8025312e-08 5.0861558e-07 -3.4225951e-07 1.2771986e-07 -9.2951738 0 16653 -9.2951738 -9.2951738 -2.3420602e-08 -2.1552722e-08 -1.9453835e-08 -2.9255249e-08 -9.2951738 0 Loop time of 1.69427 on 1 procs for 716 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29517001092 -9.2951737598 -9.2951737598 Force two-norm initial, final = 0.00792042 1.49698e-10 Force max component initial, final = 0.00676379 7.73943e-11 Final line search alpha, max atom move = 1 7.73943e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6147 | 1.6147 | 1.6147 | 0.0 | 95.30 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.10 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.0594 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16653 -9.2946724 -9.2946724 0.95404734 -0.78408471 1.1454367 2.50079 -9.2946724 0 16700 -9.2946759 -9.2946759 -0.016021436 -0.019333712 0.038891719 -0.067622316 -9.2946759 0 16800 -9.2946759 -9.2946759 -0.012129644 -0.038626775 -0.033084908 0.035322751 -9.2946759 0 16900 -9.2946759 -9.2946759 -0.0064193 -0.0019832291 -0.0028563954 -0.014418276 -9.2946759 0 17000 -9.2946759 -9.2946759 -0.00059457324 -0.00066164338 -0.00091170627 -0.00021037007 -9.2946759 0 17024 -9.2946759 -9.2946759 5.857181e-06 2.0981798e-05 1.2747792e-06 -4.6850339e-06 -9.2946759 0 Loop time of 0.818376 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29467236276 -9.29467594074 -9.29467594074 Force two-norm initial, final = 0.00771398 3.02914e-07 Force max component initial, final = 0.00661608 6.1144e-08 Final line search alpha, max atom move = 1 6.1144e-08 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77415 | 0.77415 | 0.77415 | 0.0 | 94.60 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.13 Comm | 0.010179 | 0.010179 | 0.010179 | 0.0 | 1.24 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.03252 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17024 -9.2941871 -9.2941871 0.93038559 -0.74748499 1.1003744 2.4382674 -9.2941871 0 17100 -9.2941904 -9.2941904 -0.029193255 -0.16162167 -0.0019365709 0.075978479 -9.2941904 0 17200 -9.2941904 -9.2941904 0.0050891526 0.0084801982 -0.014184909 0.020972168 -9.2941904 0 17300 -9.2941905 -9.2941905 0.048899327 0.042163951 0.015586183 0.088947848 -9.2941905 0 17400 -9.2941905 -9.2941905 0.00058067249 0.0010195639 0.00027147709 0.00045097646 -9.2941905 0 17500 -9.2941905 -9.2941905 0.0017751455 4.509712e-05 1.9165999e-05 0.0052611734 -9.2941905 0 17569 -9.2941905 -9.2941905 -0.00012948715 -0.0002133304 -0.00022572548 5.0594417e-05 -9.2941905 0 Loop time of 1.09971 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29418709704 -9.29419049118 -9.29419049118 Force two-norm initial, final = 0.00749205 9.96086e-07 Force max component initial, final = 0.00645089 5.97213e-07 Final line search alpha, max atom move = 1 5.97213e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 94.56 Neigh | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 1.26 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.05 Other | | 0.04457 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17569 -9.2937153 -9.2937153 0.90429011 -0.71160104 1.0547074 2.369764 -9.2937153 0 17600 -9.2937183 -9.2937183 -0.12242451 -0.093341743 -0.15411074 -0.11982106 -9.2937183 0 17700 -9.2937184 -9.2937184 0.044911361 0.070936209 0.039941277 0.023856598 -9.2937184 0 17800 -9.2937185 -9.2937185 0.0029786364 0.038838994 -0.010870635 -0.01903245 -9.2937185 0 17900 -9.2937185 -9.2937185 -0.013153488 -0.0083350433 0.0094953826 -0.040620802 -9.2937185 0 18000 -9.2937185 -9.2937185 -0.0090645635 5.658494e-06 -0.020021854 -0.0071774953 -9.2937185 0 18100 -9.2937185 -9.2937185 -0.00093442177 -0.0030766931 -0.0048268896 0.0051003175 -9.2937185 0 18200 -9.2937185 -9.2937185 0.00049513981 -0.00054788159 0.0015239286 0.0005093724 -9.2937185 0 18292 -9.2937185 -9.2937185 -0.00018594612 -0.00075900426 0.00031957348 -0.00011840758 -9.2937185 0 Loop time of 1.50905 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29371533698 -9.29371853697 -9.29371853697 Force two-norm initial, final = 0.00725603 2.20703e-06 Force max component initial, final = 0.00626986 2.00825e-06 Final line search alpha, max atom move = 1 2.00825e-06 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 94.62 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 1.24 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.06083 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18292 -9.2932581 -9.2932581 0.87617691 -0.67648016 1.0095095 2.2955014 -9.2932581 0 18300 -9.2932602 -9.2932602 0.10688098 0.1691971 -0.018448692 0.16989453 -9.2932602 0 18400 -9.2932611 -9.2932611 0.012121531 0.0063918947 0.017184085 0.012788614 -9.2932611 0 18500 -9.2932611 -9.2932611 -0.0029926005 -0.004442938 -0.0017044297 -0.0028304339 -9.2932611 0 18600 -9.2932611 -9.2932611 0.00050459491 0.00023217622 0.00074518389 0.00053642464 -9.2932611 0 18700 -9.2932611 -9.2932611 0.00012141559 -6.2310322e-05 0.00017080661 0.00025575049 -9.2932611 0 18728 -9.2932611 -9.2932611 1.152861e-05 3.6859652e-06 3.0550324e-05 3.4954164e-07 -9.2932611 0 Loop time of 0.871214 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29325810279 -9.29326109926 -9.29326109926 Force two-norm initial, final = 0.00700753 9.2254e-08 Force max component initial, final = 0.00607358 8.08338e-08 Final line search alpha, max atom move = 1 8.08338e-08 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82395 | 0.82395 | 0.82395 | 0.0 | 94.57 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.13 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 1.27 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.05 Other | | 0.03456 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18728 -9.2928164 -9.2928164 1.1590415 -0.63592097 0.96324723 3.1497983 -9.2928164 0 18800 -9.2928218 -9.2928218 -0.053538964 -0.07178969 0.059253249 -0.14808045 -9.2928218 0 18900 -9.292822 -9.292822 0.0031212291 0.0024164657 0.0027639715 0.00418325 -9.292822 0 19000 -9.292822 -9.292822 -0.00011755942 -1.0103676e-05 -0.00041925826 7.6683674e-05 -9.292822 0 19067 -9.292822 -9.292822 2.1287551e-05 0.0003438164 -0.00013496673 -0.00014498701 -9.292822 0 Loop time of 0.670489 on 1 procs for 339 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 = -9.29281636935 -9.29282201758 -9.29282201758 Force two-norm initial, final = 0.00897607 1.05391e-06 Force max component initial, final = 0.00833419 9.09792e-07 Final line search alpha, max atom move = 1 9.09792e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63421 | 0.63421 | 0.63421 | 0.0 | 94.59 Neigh | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.11 Comm | 0.0084536 | 0.0084536 | 0.0084536 | 0.0 | 1.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.05 Other | | 0.02671 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19067 -9.2923973 -9.2923973 0.80959481 -0.60085829 0.91148398 2.1181588 -9.2923973 0 19100 -9.2923998 -9.2923998 -0.037353587 -0.0051600056 -0.073759872 -0.033140883 -9.2923998 0 19200 -9.2923999 -9.2923999 0.0027019658 0.032126966 -0.030762634 0.006741565 -9.2923999 0 19300 -9.2923999 -9.2923999 0.014394819 0.019198383 0.0089089698 0.015077104 -9.2923999 0 19400 -9.2923999 -9.2923999 0.0027733017 -0.00099495713 0.0070085619 0.0023063002 -9.2923999 0 19500 -9.2923999 -9.2923999 0.00022309289 -0.0028646043 -0.00067192129 0.0042058042 -9.2923999 0 19600 -9.2923999 -9.2923999 -0.00011034579 -2.3310723e-05 4.208512e-05 -0.00034981175 -9.2923999 0 19700 -9.2923999 -9.2923999 4.9392864e-05 3.0189594e-05 4.793187e-06 0.00011319581 -9.2923999 0 19762 -9.2923999 -9.2923999 -2.8684821e-05 -2.9473891e-05 -2.8774695e-05 -2.7805878e-05 -9.2923999 0 Loop time of 1.63849 on 1 procs for 695 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29239730939 -9.29239986668 -9.29239986668 Force two-norm initial, final = 0.00643082 1.31729e-07 Force max component initial, final = 0.00560489 7.79945e-08 Final line search alpha, max atom move = 1 7.79945e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 1.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.04 Other | | 0.08469 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19762 -9.2919923 -9.2919923 0.77643135 -0.56704471 0.86561599 2.0307228 -9.2919923 0 19800 -9.2919946 -9.2919946 0.22866952 0.33462964 0.078250104 0.27312882 -9.2919946 0 19900 -9.2919947 -9.2919947 0.017849765 0.010652166 0.035069333 0.0078277963 -9.2919947 0 20000 -9.2919947 -9.2919947 0.0011086936 -0.0028143102 0.0045587459 0.0015816451 -9.2919947 0 20100 -9.2919947 -9.2919947 3.4204931e-05 7.6784861e-05 1.9882807e-05 5.9471237e-06 -9.2919947 0 20122 -9.2919947 -9.2919947 1.2103525e-07 -2.7377199e-05 5.7991995e-05 -3.025169e-05 -9.2919947 0 Loop time of 1.05596 on 1 procs for 360 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 = -9.29199232678 -9.29199467367 -9.29199467367 Force two-norm initial, final = 0.00615125 2.72717e-07 Force max component initial, final = 0.00537368 1.53461e-07 Final line search alpha, max atom move = 0.5 7.67306e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097389 | 0.0097389 | 0.0097389 | 0.0 | 0.92 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.03 Other | | 0.03195 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20122 -9.291605 -9.291605 0.74192672 -0.53325821 0.81965202 1.9393864 -9.291605 0 20200 -9.2916071 -9.2916071 0.12957958 0.092654101 0.083894816 0.21218982 -9.2916071 0 20300 -9.2916071 -9.2916071 0.0018231099 0.0067093247 -0.0013039438 6.3948702e-05 -9.2916071 0 20400 -9.2916071 -9.2916071 -0.0038257196 -0.0049461665 -0.0027800207 -0.0037509718 -9.2916071 0 20500 -9.2916071 -9.2916071 -0.00085761366 -0.00045216818 -0.00057626405 -0.0015444087 -9.2916071 0 20600 -9.2916071 -9.2916071 -1.8505811e-05 -1.9736998e-05 -2.0241556e-05 -1.5538878e-05 -9.2916071 0 20691 -9.2916071 -9.2916071 -8.0645347e-07 1.9042464e-05 1.6467828e-05 -3.7929652e-05 -9.2916071 0 Loop time of 1.45493 on 1 procs for 569 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29160497368 -9.29160711153 -9.29160711153 Force two-norm initial, final = 0.00586227 1.23414e-07 Force max component initial, final = 0.00513213 1.00371e-07 Final line search alpha, max atom move = 1 1.00371e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 1.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.04 Other | | 0.04993 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20691 -9.2912359 -9.2912359 0.70610743 -0.4998114 0.77351807 1.8446156 -9.2912359 0 20700 -9.2912372 -9.2912372 -0.56948014 0.066900937 -1.0557218 -0.71961953 -9.2912372 0 20800 -9.2912378 -9.2912378 0.012821035 0.017049902 0.029099187 -0.0076859845 -9.2912378 0 20900 -9.2912378 -9.2912378 0.0044570305 0.0040110919 0.0020604307 0.007299569 -9.2912378 0 21000 -9.2912378 -9.2912378 0.0024036228 0.00036794629 0.0069398233 -9.690125e-05 -9.2912378 0 21100 -9.2912378 -9.2912378 0.00019392543 0.0002481247 0.00039583213 -6.2180531e-05 -9.2912378 0 21185 -9.2912378 -9.2912378 -0.0003231356 -0.00029040116 -0.00055164367 -0.00012736198 -9.2912378 0 Loop time of 1.2431 on 1 procs for 494 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29123585321 -9.29123778405 -9.29123778405 Force two-norm initial, final = 0.00556509 1.69397e-06 Force max component initial, final = 0.00488148 1.45987e-06 Final line search alpha, max atom move = 1 1.45987e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 1.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.04 Other | | 0.04457 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21185 -9.2908855 -9.2908855 0.66881119 -0.46708878 0.72685062 1.7466717 -9.2908855 0 21200 -9.290887 -9.290887 -0.054966102 -0.38289397 0.15539129 0.06260437 -9.290887 0 21300 -9.2908872 -9.2908872 0.019868377 0.014579455 0.033955712 0.011069965 -9.2908872 0 21400 -9.2908872 -9.2908872 -0.0074033143 0.0021141809 -0.017345588 -0.006978536 -9.2908872 0 21500 -9.2908872 -9.2908872 -0.00077318467 -0.00026818163 -0.0027012466 0.00064987421 -9.2908872 0 21584 -9.2908872 -9.2908872 0.0001712379 8.4360534e-05 0.00026440288 0.00016495029 -9.2908872 0 Loop time of 0.879194 on 1 procs for 399 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 = -9.29088550266 -9.29088723165 -9.29088723165 Force two-norm initial, final = 0.0052602 1.00976e-06 Force max component initial, final = 0.0046224 6.99731e-07 Final line search alpha, max atom move = 1 6.99731e-07 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83231 | 0.83231 | 0.83231 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 1.22 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.03565 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21584 -9.2905544 -9.2905544 0.63129285 -0.43403109 0.68158578 1.6463239 -9.2905544 0 21600 -9.2905558 -9.2905558 0.019347333 0.091814683 0.0034226113 -0.037195294 -9.2905558 0 21700 -9.2905559 -9.2905559 -0.00096330086 -0.0011819158 0.00060591947 -0.0023139063 -9.2905559 0 21800 -9.2905559 -9.2905559 0.00023730429 -2.5093224e-05 -0.00018448784 0.00092149394 -9.2905559 0 21900 -9.2905559 -9.2905559 -1.2583705e-05 2.378613e-05 -1.5140895e-05 -4.6396348e-05 -9.2905559 0 22000 -9.2905559 -9.2905559 -1.3229461e-07 -3.4069966e-07 -2.2871376e-07 1.7252959e-07 -9.2905559 0 22079 -9.2905559 -9.2905559 -8.7573337e-08 -2.817585e-08 -6.5154334e-08 -1.6938983e-07 -9.2905559 0 Loop time of 1.33671 on 1 procs for 495 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 = -9.2905544032 -9.29055593668 -9.29055593668 Force two-norm initial, final = 0.00495059 5.42021e-10 Force max component initial, final = 0.00435695 4.48284e-10 Final line search alpha, max atom move = 1 4.48284e-10 Iterations, force evaluations = 495 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2796 | 1.2796 | 1.2796 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 0.99 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.04 Other | | 0.04332 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22079 -9.290243 -9.290243 0.59217831 -0.40176222 0.63528003 1.5430171 -9.290243 0 22100 -9.2902442 -9.2902442 -0.080470525 -0.22085693 0.011497493 -0.032052139 -9.2902442 0 22200 -9.2902443 -9.2902443 -0.010862506 0.02701665 -0.038097104 -0.021507065 -9.2902443 0 22300 -9.2902443 -9.2902443 -0.0074122598 -0.011009297 -0.0035425678 -0.0076849141 -9.2902443 0 22400 -9.2902443 -9.2902443 -0.0006854365 -0.00012918178 -0.0024316583 0.00050453054 -9.2902443 0 22466 -9.2902443 -9.2902443 -0.00086905188 -0.00071160281 -0.00043382766 -0.0014617252 -9.2902443 0 Loop time of 0.93553 on 1 procs for 387 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2902429828 -9.29024432842 -9.29024432842 Force two-norm initial, final = 0.00463341 4.46228e-06 Force max component initial, final = 0.00408365 3.86849e-06 Final line search alpha, max atom move = 1 3.86849e-06 Iterations, force evaluations = 387 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89293 | 0.89293 | 0.89293 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099792 | 0.0099792 | 0.0099792 | 0.0 | 1.07 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.04 Other | | 0.03217 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22466 -9.2899516 -9.2899516 0.55153812 -0.37043198 0.5888641 1.4361822 -9.2899516 0 22500 -9.2899527 -9.2899527 0.056053648 0.099501667 -0.029904018 0.098563296 -9.2899527 0 22600 -9.2899528 -9.2899528 0.012737704 0.054651586 -0.020686271 0.0042477955 -9.2899528 0 22700 -9.2899528 -9.2899528 0.0034975057 0.0096583962 -0.0010092762 0.0018433971 -9.2899528 0 22800 -9.2899528 -9.2899528 0.00013297899 9.6006994e-05 0.00019768344 0.00010524652 -9.2899528 0 22900 -9.2899528 -9.2899528 -3.1265965e-06 -5.4647585e-05 -0.00010598828 0.00015125608 -9.2899528 0 22926 -9.2899528 -9.2899528 1.1951042e-06 -5.4449839e-05 -2.8694949e-05 8.6730101e-05 -9.2899528 0 Loop time of 1.1148 on 1 procs for 460 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28995161974 -9.28995278763 -9.28995278763 Force two-norm initial, final = 0.00430822 6.34374e-07 Force max component initial, final = 0.00380099 2.29538e-07 Final line search alpha, max atom move = 1 2.29538e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.08 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.04 Other | | 0.05514 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22926 -9.2896807 -9.2896807 0.5118942 -0.33801799 0.54334958 1.330351 -9.2896807 0 23000 -9.2896816 -9.2896816 0.012434247 -0.0043987586 0.010476215 0.031225286 -9.2896816 0 23100 -9.2896817 -9.2896817 0.0031621185 0.0035336812 0.0046687555 0.0012839189 -9.2896817 0 23200 -9.2896817 -9.2896817 3.1789582e-05 1.4473701e-05 3.2282781e-05 4.8612266e-05 -9.2896817 0 23286 -9.2896817 -9.2896817 7.2667637e-08 -4.6895499e-07 -1.2650028e-06 1.9519608e-06 -9.2896817 0 Loop time of 0.921506 on 1 procs for 360 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28968065371 -9.28968165067 -9.28968165067 Force two-norm initial, final = 0.00398538 1.05108e-08 Force max component initial, final = 0.00352097 5.16613e-09 Final line search alpha, max atom move = 0.5 2.58307e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88051 | 0.88051 | 0.88051 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009413 | 0.009413 | 0.009413 | 0.0 | 1.02 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.04 Other | | 0.03116 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23286 -9.2894304 -9.2894304 0.47073158 -0.30647917 0.49754114 1.2211328 -9.2894304 0 23300 -9.2894311 -9.2894311 0.024525293 0.0015097569 0.089402935 -0.017336811 -9.2894311 0 23400 -9.2894312 -9.2894312 0.0052322225 0.017382 -0.001149596 -0.00053573651 -9.2894312 0 23500 -9.2894312 -9.2894312 0.0012665454 0.0029612078 -0.002212177 0.0030506054 -9.2894312 0 23600 -9.2894312 -9.2894312 0.0014167267 0.00035280758 -0.0017210164 0.0056183891 -9.2894312 0 23700 -9.2894312 -9.2894312 -0.00024827184 -0.00018773513 -0.00019931794 -0.00035776244 -9.2894312 0 23710 -9.2894312 -9.2894312 -1.7271702e-05 -1.2471074e-05 -2.3452549e-05 -1.5891483e-05 -9.2894312 0 Loop time of 0.97509 on 1 procs for 424 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28943037405 -9.2894312133 -9.2894312133 Force two-norm initial, final = 0.00365467 1.00263e-07 Force max component initial, final = 0.00323197 6.20727e-08 Final line search alpha, max atom move = 1 6.20727e-08 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92512 | 0.92512 | 0.92512 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011444 | 0.011444 | 0.011444 | 0.0 | 1.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.03798 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23710 -9.289201 -9.289201 0.42898047 -0.27525374 0.45176731 1.1104278 -9.289201 0 23800 -9.2892017 -9.2892017 0.0056065188 -0.0046062531 -0.0030028703 0.02442868 -9.2892017 0 23900 -9.2892017 -9.2892017 -0.004252999 0.0017691446 0.00037356609 -0.014901708 -9.2892017 0 24000 -9.2892017 -9.2892017 0.013249873 0.0045510038 0.0083866547 0.026811961 -9.2892017 0 24100 -9.2892017 -9.2892017 -0.001269826 0.00041829072 -0.00011053515 -0.0041172336 -9.2892017 0 24200 -9.2892017 -9.2892017 0.00084524206 0.0021578692 0.0012544727 -0.00087661572 -9.2892017 0 24300 -9.2892017 -9.2892017 0.00036435259 0.00016365187 0.00037119657 0.00055820932 -9.2892017 0 24318 -9.2892017 -9.2892017 1.1365541e-05 7.4188224e-05 1.3852396e-05 -5.3943996e-05 -9.2892017 0 Loop time of 1.36608 on 1 procs for 608 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 = -9.2892010412 -9.28920173412 -9.28920173412 Force two-norm initial, final = 0.00332057 2.65816e-07 Force max component initial, final = 0.00293902 1.96361e-07 Final line search alpha, max atom move = 1 1.96361e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.04 Other | | 0.05365 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24318 -9.2890005 -9.2890005 -0.24411913 -1.2191569 -0.2902243 0.77702381 -9.2890005 0 24400 -9.2890009 -9.2890009 -0.026639379 -0.064186303 0.020529317 -0.036261151 -9.2890009 0 24500 -9.2890009 -9.2890009 -0.00040656932 -0.00058006157 0.00016411466 -0.00080376105 -9.2890009 0 24583 -9.2890009 -9.2890009 5.1108215e-05 7.5697497e-05 0.00012255048 -4.4923335e-05 -9.2890009 0 Loop time of 0.618475 on 1 procs for 265 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28900052592 -9.28900089775 -9.28900089775 Force two-norm initial, final = 0.00392937 4.25189e-07 Force max component initial, final = 0.00322684 3.24364e-07 Final line search alpha, max atom move = 1 3.24364e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58678 | 0.58678 | 0.58678 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072737 | 0.0072737 | 0.0072737 | 0.0 | 1.18 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.04 Other | | 0.02411 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24583 -9.2888217 -9.2888217 0.33820988 -0.22035516 0.35180126 0.88318355 -9.2888217 0 24600 -9.2888221 -9.2888221 -0.0017373067 0.0039006263 -0.0079694135 -0.0011431329 -9.2888221 0 24700 -9.2888222 -9.2888222 0.0096132028 0.0016295364 0.046262022 -0.01905195 -9.2888222 0 24800 -9.2888222 -9.2888222 0.001939825 -0.00010642584 0.003409075 0.0025168258 -9.2888222 0 24900 -9.2888222 -9.2888222 -0.00080837874 -0.0037486513 0.00077569242 0.00054782265 -9.2888222 0 25000 -9.2888222 -9.2888222 0.0021354326 0.0047112556 7.9946951e-05 0.0016150951 -9.2888222 0 25100 -9.2888222 -9.2888222 0.00036645665 3.6970137e-05 0.00084115577 0.00022124405 -9.2888222 0 25130 -9.2888222 -9.2888222 2.7802229e-05 7.3767528e-05 1.6720054e-05 -7.0808935e-06 -9.2888222 0 Loop time of 1.33581 on 1 procs for 547 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28882174882 -9.28882218478 -9.28882218478 Force two-norm initial, final = 0.00263442 2.94967e-07 Force max component initial, final = 0.00233758 1.95248e-07 Final line search alpha, max atom move = 1 1.95248e-07 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 1.10 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.04 Other | | 0.04829 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25130 -9.2886648 -9.2886648 0.29505638 -0.18971885 0.30603123 0.76885677 -9.2886648 0 25200 -9.2886651 -9.2886651 -0.0090010495 -0.0042472679 -0.0069148692 -0.015841011 -9.2886651 0 25300 -9.2886651 -9.2886651 0.0014926212 0.0013911987 0.0020067842 0.0010798806 -9.2886651 0 25400 -9.2886651 -9.2886651 -0.00031301423 -0.00081198131 -0.00042405395 0.00029699259 -9.2886651 0 25500 -9.2886651 -9.2886651 -6.5340555e-05 -0.00031865864 -0.0001588356 0.00028147257 -9.2886651 0 25600 -9.2886651 -9.2886651 -3.2625355e-05 -0.00016639651 0.00012167786 -5.3157415e-05 -9.2886651 0 25680 -9.2886651 -9.2886651 -1.212947e-06 1.261869e-06 -6.3811846e-07 -4.2625914e-06 -9.2886651 0 Loop time of 1.47166 on 1 procs for 550 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28866479087 -9.2886651202 -9.2886651202 Force two-norm initial, final = 0.00229176 2.52882e-08 Force max component initial, final = 0.00203501 1.12822e-08 Final line search alpha, max atom move = 1 1.12822e-08 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 1.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.04 Other | | 0.04883 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25680 -9.2885296 -9.2885296 0.2515934 -0.1593166 0.26043329 0.65366352 -9.2885296 0 25700 -9.2885298 -9.2885298 0.010277626 0.0081638838 0.012189931 0.010479062 -9.2885298 0 25800 -9.2885298 -9.2885298 -0.00088943962 -0.00090384752 0.0036317128 -0.0053961842 -9.2885298 0 25900 -9.2885298 -9.2885298 -0.00047386857 -0.00047020773 -0.00028842264 -0.00066297534 -9.2885298 0 26000 -9.2885298 -9.2885298 2.8255767e-06 -2.2498214e-05 6.7617692e-06 2.4213175e-05 -9.2885298 0 26004 -9.2885298 -9.2885298 7.1256804e-06 5.7413308e-06 1.9178096e-06 1.3717901e-05 -9.2885298 0 Loop time of 0.771057 on 1 procs for 324 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28852960585 -9.28852984321 -9.28852984321 Force two-norm initial, final = 0.00194729 5.61419e-08 Force max component initial, final = 0.00173013 3.63089e-08 Final line search alpha, max atom move = 1 3.63089e-08 Iterations, force evaluations = 324 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73388 | 0.73388 | 0.73388 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085914 | 0.0085914 | 0.0085914 | 0.0 | 1.11 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.04 Other | | 0.02819 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26004 -9.2884163 -9.2884163 0.20792073 -0.12897893 0.21493328 0.53780785 -9.2884163 0 26100 -9.2884165 -9.2884165 0.0012126704 0.0028482064 0.0017252831 -0.00093547837 -9.2884165 0 26200 -9.2884165 -9.2884165 0.00010374343 -0.00063173363 -0.0006804142 0.0016233781 -9.2884165 0 26300 -9.2884165 -9.2884165 -1.2818269e-05 -1.1932221e-05 -5.2615036e-07 -2.5996436e-05 -9.2884165 0 26359 -9.2884165 -9.2884165 -2.900253e-09 -7.9567421e-09 1.8769682e-08 -1.9513699e-08 -9.2884165 0 Loop time of 0.804482 on 1 procs for 355 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 = -9.28841630802 -9.28841646787 -9.28841646787 Force two-norm initial, final = 0.00160132 3.31352e-09 Force max component initial, final = 0.0014235 8.1412e-10 Final line search alpha, max atom move = 0.5 4.0706e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76254 | 0.76254 | 0.76254 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 1.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.04 Other | | 0.03188 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26359 -9.288325 -9.288325 0.16404112 -0.098772336 0.1695019 0.42139381 -9.288325 0 26400 -9.2883251 -9.2883251 -0.0075271135 0.00014652584 -0.013796928 -0.0089309384 -9.2883251 0 26500 -9.2883251 -9.2883251 0.00047193336 -0.00012063012 -0.0002219524 0.0017583826 -9.2883251 0 26548 -9.2883251 -9.2883251 2.1739866e-05 -2.6423164e-05 0.00018043189 -8.8789134e-05 -9.2883251 0 Loop time of 0.449265 on 1 procs for 189 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28832498718 -9.28832508454 -9.28832508454 Force two-norm initial, final = 0.00125415 6.99854e-07 Force max component initial, final = 0.00111538 4.77583e-07 Final line search alpha, max atom move = 1 4.77583e-07 Iterations, force evaluations = 189 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42579 | 0.42579 | 0.42579 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053744 | 0.0053744 | 0.0053744 | 0.0 | 1.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Other | | 0.01786 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26548 -9.2882557 -9.2882557 0.12005191 -0.068686311 0.12431958 0.30452246 -9.2882557 0 26600 -9.2882558 -9.2882558 -0.0035951394 -0.0025825224 -0.0030533167 -0.0051495792 -9.2882558 0 26700 -9.2882558 -9.2882558 1.5318588e-05 -0.00026312738 0.0014263998 -0.0011173167 -9.2882558 0 26800 -9.2882558 -9.2882558 1.1716146e-05 1.2633796e-05 8.982875e-06 1.3531767e-05 -9.2882558 0 26900 -9.2882558 -9.2882558 -2.6557754e-09 -1.5102207e-08 -6.3770403e-09 1.3511921e-08 -9.2882558 0 27000 -9.2882558 -9.2882558 3.182505e-09 1.1055985e-08 2.1378729e-09 -3.6463435e-09 -9.2882558 0 27043 -9.2882558 -9.2882558 -1.7714347e-10 -3.1136312e-11 -1.0244454e-10 -3.9784956e-10 -9.2882558 0 Loop time of 1.29104 on 1 procs for 495 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 = -9.28825571089 -9.28825576118 -9.28825576118 Force two-norm initial, final = 0.000906238 1.48432e-12 Force max component initial, final = 0.000806037 1.05306e-12 Final line search alpha, max atom move = 1 1.05306e-12 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013408 | 0.013408 | 0.013408 | 0.0 | 1.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.04 Other | | 0.07243 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27043 -9.2882085 -9.2882085 0.075931144 -0.038625832 0.078835036 0.18758423 -9.2882085 0 27100 -9.2882085 -9.2882085 -0.0070955073 -0.0097313467 -0.0013943789 -0.010160796 -9.2882085 0 27200 -9.2882085 -9.2882085 -5.7453059e-06 0.00021284331 -0.00020568098 -2.4398254e-05 -9.2882085 0 27295 -9.2882085 -9.2882085 -7.0649817e-07 -7.896227e-07 -5.9269121e-07 -7.3718061e-07 -9.2882085 0 Loop time of 0.607318 on 1 procs for 252 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28820852576 -9.28820854418 -9.28820854418 Force two-norm initial, final = 0.00055804 3.37736e-09 Force max component initial, final = 0.000496517 2.09006e-09 Final line search alpha, max atom move = 1 2.09006e-09 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065527 | 0.0065527 | 0.0065527 | 0.0 | 1.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Other | | 0.02132 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27295 -9.2881835 -9.2881835 0.031793733 -0.0086503393 0.033581785 0.070449754 -9.2881835 0 27300 -9.2881835 -9.2881835 0.00036140558 0.0013805814 0.00093937909 -0.0012357438 -9.2881835 0 27390 -9.2881835 -9.2881835 5.7312103e-05 8.2853306e-05 0.00034946909 -0.00026038609 -9.2881835 0 Loop time of 0.251172 on 1 procs for 95 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28818345681 -9.28818345906 -9.28818345906 Force two-norm initial, final = 0.00021073 1.20442e-06 Force max component initial, final = 0.000186474 9.25013e-07 Final line search alpha, max atom move = 1 9.25013e-07 Iterations, force evaluations = 95 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24023 | 0.24023 | 0.24023 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025332 | 0.0025332 | 0.0025332 | 0.0 | 1.01 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Other | | 0.008295 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27390 -9.2881805 -9.2881805 -0.012273902 0.021373042 -0.011277925 -0.046916821 -9.2881805 0 27400 -9.2881805 -9.2881805 0.0065296545 0.0030648871 0.0065796423 0.0099444342 -9.2881805 0 27500 -9.2881805 -9.2881805 -3.5373828e-06 -3.8086854e-05 -5.4427516e-06 3.2917458e-05 -9.2881805 0 27560 -9.2881805 -9.2881805 8.4049017e-06 -1.5855282e-05 1.0309551e-05 3.0760436e-05 -9.2881805 0 Loop time of 0.343766 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28818050916 -9.28818051088 -9.28818051088 Force two-norm initial, final = 0.000144011 9.65559e-08 Force max component initial, final = 0.000124185 8.14202e-08 Final line search alpha, max atom move = 1 8.14202e-08 Iterations, force evaluations = 170 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32581 | 0.32581 | 0.32581 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042739 | 0.0042739 | 0.0042739 | 0.0 | 1.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.05 Other | | 0.01349 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27560 -9.2881997 -9.2881997 -0.056388839 0.051198656 -0.056792471 -0.1635727 -9.2881997 0 27600 -9.2881997 -9.2881997 -0.0099373511 -0.012225197 -0.010177574 -0.0074092824 -9.2881997 0 27700 -9.2881997 -9.2881997 0.00015618712 0.00014200969 0.0001893062 0.00013724546 -9.2881997 0 27727 -9.2881997 -9.2881997 -2.6038037e-05 -2.5382673e-05 3.5602432e-05 -8.833387e-05 -9.2881997 0 Loop time of 0.359721 on 1 procs for 167 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28819966754 -9.28819968433 -9.28819968433 Force two-norm initial, final = 0.000489208 3.65568e-07 Force max component initial, final = 0.000432962 2.33812e-07 Final line search alpha, max atom move = 0.5 1.16906e-07 Iterations, force evaluations = 167 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34195 | 0.34195 | 0.34195 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041771 | 0.0041771 | 0.0041771 | 0.0 | 1.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.04 Other | | 0.0134 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27727 -9.2882409 -9.2882409 -0.10038088 0.081119108 -0.10191651 -0.28034525 -9.2882409 0 27800 -9.2882409 -9.2882409 -0.0017483897 -0.002148767 -0.0034740431 0.0003776409 -9.2882409 0 27900 -9.2882409 -9.2882409 -0.0013794415 -0.0016892495 -0.00108467 -0.0013644049 -9.2882409 0 28000 -9.2882409 -9.2882409 -0.00011361821 -8.9746979e-05 -0.00010351403 -0.00014759361 -9.2882409 0 28091 -9.2882409 -9.2882409 -2.3729841e-09 -9.2343742e-07 8.4975778e-07 6.6560688e-08 -9.2882409 0 Loop time of 0.798742 on 1 procs for 364 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28824089616 -9.28824094359 -9.28824094359 Force two-norm initial, final = 0.000836498 5.35298e-09 Force max component initial, final = 0.000742047 2.44424e-09 Final line search alpha, max atom move = 0.5 1.22212e-09 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75929 | 0.75929 | 0.75929 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009275 | 0.009275 | 0.009275 | 0.0 | 1.16 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.04 Other | | 0.02979 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28091 -9.2883041 -9.2883041 -0.14415493 0.11110058 -0.14708299 -0.39648238 -9.2883041 0 28100 -9.2883042 -9.2883042 0.003551545 0.0058806055 0.0025382505 0.002235779 -9.2883042 0 28200 -9.2883042 -9.2883042 0.0097313757 -0.00032600139 0.0044432771 0.025076851 -9.2883042 0 28300 -9.2883042 -9.2883042 -0.0036719522 -0.0027199016 -0.0046637138 -0.0036322411 -9.2883042 0 28400 -9.2883042 -9.2883042 0.00036579061 0.00088678475 -7.7749048e-05 0.00028833613 -9.2883042 0 28420 -9.2883042 -9.2883042 1.7332869e-05 0.00022779361 -0.00023926674 6.3471742e-05 -9.2883042 0 Loop time of 0.692495 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28830413858 -9.28830423195 -9.28830423195 Force two-norm initial, final = 0.00118252 9.57815e-07 Force max component initial, final = 0.00104945 6.33311e-07 Final line search alpha, max atom move = 1 6.33311e-07 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65627 | 0.65627 | 0.65627 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084865 | 0.0084865 | 0.0084865 | 0.0 | 1.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.04 Other | | 0.02738 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28420 -9.2883893 -9.2883893 -0.18772965 0.14133449 -0.1924448 -0.51207863 -9.2883893 0 28500 -9.2883895 -9.2883895 0.010726402 0.015011975 0.0011182112 0.016049018 -9.2883895 0 28600 -9.2883895 -9.2883895 0.0022251398 0.0010213509 0.0034716133 0.0021824552 -9.2883895 0 28700 -9.2883895 -9.2883895 0.0011369811 0.0021326704 0.00066813662 0.00061013614 -9.2883895 0 28800 -9.2883895 -9.2883895 -4.8780201e-05 -4.3654893e-05 7.2382065e-05 -0.00017506777 -9.2883895 0 28900 -9.2883895 -9.2883895 -1.5312527e-06 -8.8258484e-07 8.6531328e-08 -3.7977047e-06 -9.2883895 0 28915 -9.2883895 -9.2883895 2.1067313e-07 2.9623539e-07 1.8399617e-07 1.5178783e-07 -9.2883895 0 Loop time of 1.00095 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28838931665 -9.28838947117 -9.28838947117 Force two-norm initial, final = 0.00152763 1.58514e-09 Force max component initial, final = 0.00135541 7.84092e-10 Final line search alpha, max atom move = 1 7.84092e-10 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94796 | 0.94796 | 0.94796 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 1.24 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.03994 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28915 -9.2884963 -9.2884963 -0.23107878 0.1711816 -0.23732395 -0.62709399 -9.2884963 0 29000 -9.2884966 -9.2884966 -0.019077327 -0.018884036 -0.019494218 -0.018853728 -9.2884966 0 29100 -9.2884966 -9.2884966 -0.0083629263 -0.003463341 -0.0039565002 -0.017668938 -9.2884966 0 29200 -9.2884966 -9.2884966 -0.0029902201 -0.00036816647 0.0026221301 -0.011224624 -9.2884966 0 29300 -9.2884966 -9.2884966 -0.0080299948 -0.0064006419 -0.015803157 -0.0018861854 -9.2884966 0 29400 -9.2884966 -9.2884966 -0.0018853573 0.00074303019 -0.0016263206 -0.0047727816 -9.2884966 0 29500 -9.2884966 -9.2884966 -0.00042484817 -0.0010666648 0.00037511711 -0.00058299685 -9.2884966 0 29600 -9.2884966 -9.2884966 -0.00013817527 -0.00026150781 -0.00030267914 0.00014966112 -9.2884966 0 29612 -9.2884966 -9.2884966 -5.37448e-05 -0.00010786571 0.00012221255 -0.00017558124 -9.2884966 0 Loop time of 1.48459 on 1 procs for 697 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28849632981 -9.28849656043 -9.28849656043 Force two-norm initial, final = 0.00187067 6.61758e-07 Force max component initial, final = 0.00165983 4.6474e-07 Final line search alpha, max atom move = 1 4.6474e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 1.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.05653 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29612 -9.2886251 -9.2886251 -0.27415076 0.20123887 -0.28232359 -0.74136756 -9.2886251 0 29700 -9.2886254 -9.2886254 -0.005131334 -0.00038187906 -0.0026037998 -0.012408323 -9.2886254 0 29800 -9.2886254 -9.2886254 -8.158056e-05 -0.00030103587 -0.0001490271 0.00020532129 -9.2886254 0 29900 -9.2886254 -9.2886254 1.0307189e-05 1.7870916e-05 2.4658238e-05 -1.1607588e-05 -9.2886254 0 29987 -9.2886254 -9.2886254 2.0549986e-08 5.6405138e-08 -1.2259289e-08 1.7504108e-08 -9.2886254 0 Loop time of 0.901722 on 1 procs for 375 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28862505389 -9.28862537525 -9.28862537525 Force two-norm initial, final = 0.00221211 2.77656e-10 Force max component initial, final = 0.00196228 1.49293e-10 Final line search alpha, max atom move = 0.5 7.46466e-11 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.859 | 0.859 | 0.859 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099456 | 0.0099456 | 0.0099456 | 0.0 | 1.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.04 Other | | 0.03235 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29987 -9.2887753 -9.2887753 -0.31674519 0.23162506 -0.32757637 -0.85428425 -9.2887753 0 30000 -9.2887757 -9.2887757 0.0083766507 0.011167652 0.0086471871 0.0053151125 -9.2887757 0 30100 -9.2887758 -9.2887758 -1.7977377e-05 0.00057157547 0.0001651396 -0.0007906472 -9.2887758 0 30200 -9.2887758 -9.2887758 0.00032404054 0.0002952704 0.0002288205 0.00044803073 -9.2887758 0 30300 -9.2887758 -9.2887758 -6.3109267e-06 -8.621456e-06 -1.0754643e-05 4.4331863e-07 -9.2887758 0 30342 -9.2887758 -9.2887758 2.0971385e-09 -8.6561453e-08 1.2155113e-07 -2.8698257e-08 -9.2887758 0 Loop time of 0.784577 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 = -9.28877533992 -9.2887757659 -9.2887757659 Force two-norm initial, final = 0.0025507 4.17757e-09 Force max component initial, final = 0.00226113 8.71308e-10 Final line search alpha, max atom move = 0.5 4.35654e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74444 | 0.74444 | 0.74444 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094774 | 0.0094774 | 0.0094774 | 0.0 | 1.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.04 Other | | 0.03025 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30342 -9.2889485 -9.2889485 0.26508746 1.2296163 0.31357376 -0.74792766 -9.2889485 0 30400 -9.2889488 -9.2889488 0.0059747931 -0.0054286867 0.010761616 0.01259145 -9.2889488 0 30500 -9.2889488 -9.2889488 -0.00029839931 -0.00087309681 -0.00080137302 0.0007792719 -9.2889488 0 30600 -9.2889488 -9.2889488 -2.7123429e-05 -4.1090924e-05 2.3593722e-05 -6.3873086e-05 -9.2889488 0 30633 -9.2889488 -9.2889488 -1.3581118e-05 -6.6486337e-06 -1.9289907e-05 -1.4804813e-05 -9.2889488 0 Loop time of 0.671432 on 1 procs for 291 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2889484716 -9.2889488349 -9.2889488349 Force two-norm initial, final = 0.00392486 6.68379e-08 Force max component initial, final = 0.00325452 5.10563e-08 Final line search alpha, max atom move = 1 5.10563e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64019 | 0.64019 | 0.64019 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007364 | 0.007364 | 0.007364 | 0.0 | 1.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.04 Other | | 0.02356 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30633 -9.2891491 -9.2891491 -0.40643386 0.28555653 -0.42640597 -1.0784521 -9.2891491 0 30700 -9.2891498 -9.2891498 -0.0071284432 -0.022909504 -0.003390893 0.0049150676 -9.2891498 0 30800 -9.2891498 -9.2891498 0.00054510813 0.0081191013 0.00069920475 -0.0071829816 -9.2891498 0 30900 -9.2891498 -9.2891498 0.00029856935 -0.0004321965 -0.00021151776 0.0015394223 -9.2891498 0 31000 -9.2891498 -9.2891498 0.00049569044 -9.7073219e-05 0.0005805807 0.0010035639 -9.2891498 0 31100 -9.2891498 -9.2891498 -0.00023010889 -0.00015422115 -0.00033069516 -0.00020541036 -9.2891498 0 31137 -9.2891498 -9.2891498 -5.9256191e-07 1.9982644e-06 1.0895869e-06 -4.8655371e-06 -9.2891498 0 Loop time of 1.17139 on 1 procs for 504 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28914913368 -9.28914981219 -9.28914981219 Force two-norm initial, final = 0.00322716 2.24101e-08 Force max component initial, final = 0.00285445 1.28781e-08 Final line search alpha, max atom move = 1 1.28781e-08 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 1.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.04 Other | | 0.04295 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31137 -9.2893708 -9.2893708 -0.44748632 0.31629508 -0.47138679 -1.1873673 -9.2893708 0 31200 -9.2893716 -9.2893716 -0.012336149 -0.008201804 -0.012646311 -0.016160332 -9.2893716 0 31295 -9.2893716 -9.2893716 -0.00019014388 0.00098126871 -0.00055805571 -0.00099364464 -9.2893716 0 Loop time of 0.427744 on 1 procs for 158 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 = -9.28937082058 -9.28937164276 -9.28937164276 Force two-norm initial, final = 0.00355591 4.81443e-06 Force max component initial, final = 0.00314268 2.62995e-06 Final line search alpha, max atom move = 1 2.62995e-06 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41027 | 0.41027 | 0.41027 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040503 | 0.0040503 | 0.0040503 | 0.0 | 0.95 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Other | | 0.01326 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31295 -9.2896131 -9.2896131 -0.4881087 0.34820125 -0.5169585 -1.2955688 -9.2896131 0 31300 -9.2896137 -9.2896137 0.066159368 0.27051448 0.47076672 -0.54280309 -9.2896137 0 31400 -9.2896141 -9.2896141 -0.0037466527 -0.001380127 -0.0024575026 -0.0074023284 -9.2896141 0 31500 -9.2896141 -9.2896141 -0.0011678901 -0.001958372 -0.0018584023 0.00031310382 -9.2896141 0 31595 -9.2896141 -9.2896141 2.8263068e-08 1.2690135e-05 1.0665201e-05 -2.3270547e-05 -9.2896141 0 Loop time of 0.691293 on 1 procs for 300 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28961307745 -9.28961405783 -9.28961405783 Force two-norm initial, final = 0.00388427 7.59469e-08 Force max component initial, final = 0.003429 6.15907e-08 Final line search alpha, max atom move = 1 6.15907e-08 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65994 | 0.65994 | 0.65994 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073826 | 0.0073826 | 0.0073826 | 0.0 | 1.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.04 Other | | 0.02362 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31595 -9.2898756 -9.2898756 -0.52765417 0.37838804 -0.56142415 -1.3999264 -9.2898756 0 31600 -9.2898764 -9.2898764 0.095667572 0.31881759 0.57433295 -0.60614782 -9.2898764 0 31700 -9.2898767 -9.2898767 -0.00025454693 -0.0010085378 0.0027158548 -0.0024709577 -9.2898767 0 31800 -9.2898767 -9.2898767 -0.0045136468 -0.0045903987 -0.0037097751 -0.0052407667 -9.2898767 0 31900 -9.2898767 -9.2898767 -5.688423e-05 -0.00021613179 -0.00014309934 0.00018857844 -9.2898767 0 31975 -9.2898767 -9.2898767 -1.9692093e-06 -5.888945e-05 -7.5717586e-05 0.00012869941 -9.2898767 0 Loop time of 0.934695 on 1 procs for 380 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28987560593 -9.28987674984 -9.28987674984 Force two-norm initial, final = 0.00420097 4.77714e-07 Force max component initial, final = 0.00370514 3.40626e-07 Final line search alpha, max atom move = 0.5 1.70313e-07 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89206 | 0.89206 | 0.89206 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 1.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.03236 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31975 -9.2901581 -9.2901581 -0.56660014 0.40971261 -0.60654525 -1.5029678 -9.2901581 0 32000 -9.2901593 -9.2901593 -0.030976105 -0.04895567 0.013583924 -0.057556569 -9.2901593 0 32100 -9.2901594 -9.2901594 0.0064286256 0.010621791 0.0036840812 0.0049800048 -9.2901594 0 32200 -9.2901594 -9.2901594 0.00042911998 -0.0048979049 0.001055275 0.0051299898 -9.2901594 0 32300 -9.2901594 -9.2901594 -0.003239473 -0.0023386672 -0.0023940745 -0.0049856773 -9.2901594 0 32342 -9.2901594 -9.2901594 -2.4204177e-05 -0.00011644366 0.00026099365 -0.00021716252 -9.2901594 0 Loop time of 0.859299 on 1 procs for 367 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29015805212 -9.29015937149 -9.29015937149 Force two-norm initial, final = 0.00451587 9.99429e-07 Force max component initial, final = 0.00397778 6.90737e-07 Final line search alpha, max atom move = 1 6.90737e-07 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81847 | 0.81847 | 0.81847 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094783 | 0.0094783 | 0.0094783 | 0.0 | 1.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.04 Other | | 0.0309 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32342 -9.29046 -9.29046 -0.60468938 0.44131647 -0.65123775 -1.6041469 -9.29046 0 32400 -9.2904615 -9.2904615 -0.0025558865 -0.026017724 0.038439569 -0.020089504 -9.2904615 0 32500 -9.2904615 -9.2904615 -0.0053635519 -0.010013177 -0.0021612781 -0.0039162009 -9.2904615 0 32600 -9.2904615 -9.2904615 -0.0039663413 -0.0090829158 0.0034477 -0.0062638081 -9.2904615 0 32700 -9.2904615 -9.2904615 -0.0001661551 -0.0014867136 0.0015747215 -0.00058647322 -9.2904615 0 32800 -9.2904615 -9.2904615 -5.0516701e-05 -4.8592928e-06 -9.215264e-05 -5.4538169e-05 -9.2904615 0 32900 -9.2904615 -9.2904615 -1.4901262e-06 -2.2905285e-06 -6.1891051e-07 -1.5609394e-06 -9.2904615 0 32985 -9.2904615 -9.2904615 1.6777582e-07 1.1684721e-07 2.1172428e-07 1.7475596e-07 -9.2904615 0 Loop time of 2.1479 on 1 procs for 643 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29046002736 -9.29046153072 -9.29046153072 Force two-norm initial, final = 0.00482599 9.01258e-10 Force max component initial, final = 0.00424547 5.6033e-10 Final line search alpha, max atom move = 1 5.6033e-10 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0322 | 2.0322 | 2.0322 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.78 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.03 Other | | 0.09827 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32985 -9.2907864 -9.2907864 -1.8962006 -0.21690347 -2.0783202 -3.3933782 -9.2907864 0 33000 -9.2907895 -9.2907895 -0.12414864 -0.24395281 0.055483261 -0.18397638 -9.2907895 0 33100 -9.2907901 -9.2907901 -0.046302002 0.087969895 -0.0069048987 -0.219971 -9.2907901 0 33200 -9.2907904 -9.2907904 0.075353623 0.14305169 0.035245003 0.047764172 -9.2907904 0 33300 -9.2907905 -9.2907905 -0.039951828 0.0068312829 -0.053118312 -0.073568455 -9.2907905 0 33400 -9.2907905 -9.2907905 0.00061490733 0.0029000187 -0.0026087152 0.0015534186 -9.2907905 0 33500 -9.2907905 -9.2907905 -0.0003932481 -0.0014303242 -0.0021193574 0.0023699373 -9.2907905 0 33537 -9.2907905 -9.2907905 0.0013899168 0.001719601 0.0012628063 0.001187343 -9.2907905 0 Loop time of 1.31947 on 1 procs for 552 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29078642863 -9.29079050868 -9.29079050868 Force two-norm initial, final = 0.0106271 6.61959e-06 Force max component initial, final = 0.00898057 4.5506e-06 Final line search alpha, max atom move = 1 4.5506e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 92.98 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 1.16 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.07596 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33537 -9.2911403 -9.2911403 -0.68714061 0.51212278 -0.75531991 -1.8182247 -9.2911403 0 33600 -9.2911421 -9.2911421 -0.021027857 -0.013490863 -0.034963503 -0.014629206 -9.2911421 0 33700 -9.2911422 -9.2911422 -0.00074388069 -0.011408803 0.0055681705 0.0036089908 -9.2911422 0 33800 -9.2911422 -9.2911422 0.00074216874 0.0010242549 0.00016710212 0.0010351492 -9.2911422 0 33820 -9.2911422 -9.2911422 0.00058743857 0.0003527989 0.00075041093 0.00065910589 -9.2911422 0 Loop time of 0.683146 on 1 procs for 283 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29114025623 -9.29114217737 -9.29114217737 Force two-norm initial, final = 0.00549288 2.9378e-06 Force max component initial, final = 0.0048116 1.98579e-06 Final line search alpha, max atom move = 1 1.98579e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6486 | 0.6486 | 0.6486 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079348 | 0.0079348 | 0.0079348 | 0.0 | 1.16 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.04 Other | | 0.02625 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33820 -9.2915102 -9.2915102 0.52730702 2.0030023 -0.18971166 -0.2313696 -9.2915102 0 33900 -9.291512 -9.291512 -0.098131365 -0.031767869 -0.081168442 -0.18145778 -9.291512 0 34000 -9.291512 -9.291512 -0.00041800346 -4.228999e-05 0.0025217136 -0.0037334339 -9.291512 0 34100 -9.291512 -9.291512 -1.5385531e-05 -7.262286e-06 -5.2227084e-05 1.3332775e-05 -9.291512 0 34185 -9.291512 -9.291512 1.1040455e-07 1.8080406e-07 -1.468773e-07 2.9728687e-07 -9.291512 0 Loop time of 0.964631 on 1 procs for 365 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 = -9.2915102393 -9.29151204903 -9.29151204903 Force two-norm initial, final = 0.00543896 9.76203e-09 Force max component initial, final = 0.00530045 2.06813e-09 Final line search alpha, max atom move = 0.5 1.03406e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90041 | 0.90041 | 0.90041 | 0.0 | 93.34 Neigh | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.11 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 2.61 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.04 Other | | 0.03758 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 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 : 34185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34185 -9.29191 -9.29191 0.4836013 2.0320679 -0.24176697 -0.33949699 -9.29191 0 34200 -9.291911 -9.291911 -0.057821283 -0.28463543 0.01703375 0.094137837 -9.291911 0 34300 -9.2919111 -9.2919111 -0.0006498925 0.00031706677 -0.001427284 -0.00083946025 -9.2919111 0 34400 -9.2919111 -9.2919111 0.00022494494 0.00064393092 -0.00011326584 0.00014416973 -9.2919111 0 34500 -9.2919111 -9.2919111 2.4339619e-06 7.3910561e-07 2.3337824e-06 4.2289977e-06 -9.2919111 0 34513 -9.2919111 -9.2919111 -2.5059384e-07 -1.3438152e-07 -1.1841316e-06 5.6673156e-07 -9.2919111 0 Loop time of 0.665897 on 1 procs for 328 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29191000274 -9.29191105946 -9.29191105946 Force two-norm initial, final = 0.00557632 3.67916e-09 Force max component initial, final = 0.00537722 3.13351e-09 Final line search alpha, max atom move = 1 3.13351e-09 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6305 | 0.6305 | 0.6305 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008198 | 0.008198 | 0.008198 | 0.0 | 1.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.05 Other | | 0.02682 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34513 -9.2923251 -9.2923251 -0.79677253 0.60065072 -0.89434039 -2.0966279 -9.2923251 0 34600 -9.2923276 -9.2923276 0.054442059 -0.018223507 0.065680982 0.1158687 -9.2923276 0 34700 -9.2923277 -9.2923277 -0.010964626 0.010566456 0.022829736 -0.06629007 -9.2923277 0 34800 -9.2923277 -9.2923277 -0.00029506057 -0.001398222 -0.0038138754 0.0043269158 -9.2923277 0 34900 -9.2923277 -9.2923277 0.0056762846 0.0054413249 0.0043905973 0.0071969315 -9.2923277 0 34952 -9.2923277 -9.2923277 0.00024781943 -0.00015834169 -0.00012527422 0.0010270742 -9.2923277 0 Loop time of 1.04995 on 1 procs for 439 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.292325139 -9.29232768645 -9.29232768645 Force two-norm initial, final = 0.00636169 3.23481e-06 Force max component initial, final = 0.00554814 2.71788e-06 Final line search alpha, max atom move = 1 2.71788e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99031 | 0.99031 | 0.99031 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 1.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.04765 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34952 -9.2927576 -9.2927576 -0.82707403 0.63425549 -0.93913508 -2.1763425 -9.2927576 0 35000 -9.2927601 -9.2927601 0.10247332 0.10201005 0.22622519 -0.020815272 -9.2927601 0 35100 -9.2927603 -9.2927603 -0.092402698 -0.094734323 -0.071191815 -0.11128196 -9.2927603 0 35200 -9.2927603 -9.2927603 0.0029515146 -0.0051275903 -0.0068941442 0.020876278 -9.2927603 0 35300 -9.2927603 -9.2927603 0.0059080916 0.01039449 0.0076044116 -0.00027462692 -9.2927603 0 35400 -9.2927603 -9.2927603 -0.0021062681 -0.0033033056 -0.00065983763 -0.0023556612 -9.2927603 0 35500 -9.2927603 -9.2927603 0.0002361931 -0.00034188975 0.00056869848 0.00048177058 -9.2927603 0 35600 -9.2927603 -9.2927603 -1.6658999e-06 -9.1467234e-05 0.00025738349 -0.00017091395 -9.2927603 0 35662 -9.2927603 -9.2927603 2.8669139e-06 8.9992522e-06 -5.1556294e-06 4.757119e-06 -9.2927603 0 Loop time of 1.46045 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29275755165 -9.29276030527 -9.29276030527 Force two-norm initial, final = 0.00662164 5.97911e-08 Force max component initial, final = 0.00575892 2.38123e-08 Final line search alpha, max atom move = 0.5 1.19061e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 94.66 Neigh | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Comm | 0.018134 | 0.018134 | 0.018134 | 0.0 | 1.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.05808 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35662 -9.2932051 -9.2932051 -0.85614071 0.66859451 -0.9834937 -2.2535229 -9.2932051 0 35700 -9.2932078 -9.2932078 -0.10447295 0.046959925 0.023030557 -0.38340933 -9.2932078 0 35800 -9.293208 -9.293208 -0.013748902 -0.034880592 -0.039024705 0.032658592 -9.293208 0 35900 -9.2932081 -9.2932081 0.0076213364 0.0092727091 0.0058054304 0.0077858696 -9.2932081 0 36000 -9.2932081 -9.2932081 -0.00086542384 0.0013490664 -0.0010419064 -0.0029034315 -9.2932081 0 36100 -9.2932081 -9.2932081 0.0033304426 0.00059627602 0.0047849277 0.004610124 -9.2932081 0 36200 -9.2932081 -9.2932081 -0.00081192588 -0.00033482234 -0.0030951458 0.00099419046 -9.2932081 0 36221 -9.2932081 -9.2932081 6.223564e-05 0.00081337055 -1.6977035e-05 -0.0006096866 -9.2932081 0 Loop time of 1.32378 on 1 procs for 559 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2932051208 -9.29320807768 -9.29320807768 Force two-norm initial, final = 0.0068755 2.82736e-06 Force max component initial, final = 0.00596296 2.15213e-06 Final line search alpha, max atom move = 1 2.15213e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 92.52 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.08203 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36221 -9.2936669 -9.2936669 -0.88300894 0.70399247 -1.0277376 -2.3252817 -9.2936669 0 36300 -9.2936699 -9.2936699 -0.103497 -0.094473744 -0.1248069 -0.091210353 -9.2936699 0 36400 -9.2936701 -9.2936701 0.02276597 0.0048398778 0.018735065 0.044722967 -9.2936701 0 36500 -9.2936701 -9.2936701 -0.00080221955 0.00012922286 0.0022655972 -0.0048014787 -9.2936701 0 36600 -9.2936701 -9.2936701 0.0068461887 0.0076661069 0.0053542341 0.0075182251 -9.2936701 0 36700 -9.2936701 -9.2936701 0.0003782003 0.00037593824 0.0014207392 -0.00066207652 -9.2936701 0 36791 -9.2936701 -9.2936701 2.4176019e-06 -0.00012924171 -6.7808304e-05 0.00020430282 -9.2936701 0 Loop time of 1.33155 on 1 procs for 570 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29366691995 -9.29367007622 -9.29367007622 Force two-norm initial, final = 0.00711711 7.86896e-07 Force max component initial, final = 0.00615265 5.40585e-07 Final line search alpha, max atom move = 1 5.40585e-07 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 95.02 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 1.22 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.04852 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36791 -9.2941419 -9.2941419 -0.90793136 0.73808294 -1.071721 -2.390156 -9.2941419 0 36800 -9.2941443 -9.2941443 -0.36203594 -0.28533434 -0.14968384 -0.65108964 -9.2941443 0 36900 -9.2941452 -9.2941452 -0.010807211 -0.019449133 -0.06062323 0.047650731 -9.2941452 0 37000 -9.2941453 -9.2941453 0.013498069 0.011659476 0.0096831798 0.019151551 -9.2941453 0 37100 -9.2941453 -9.2941453 0.0011398585 0.0022536471 0.0046714177 -0.0035054892 -9.2941453 0 37200 -9.2941453 -9.2941453 0.00011359117 -0.00025929734 -0.00036953113 0.000969602 -9.2941453 0 37300 -9.2941453 -9.2941453 3.386528e-05 0.00016204157 0.00024330889 -0.00030375462 -9.2941453 0 37324 -9.2941453 -9.2941453 4.5021399e-05 5.2223568e-05 5.0883795e-05 3.1956833e-05 -9.2941453 0 Loop time of 1.40889 on 1 procs for 533 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29414193043 -9.2941452765 -9.2941452765 Force two-norm initial, final = 0.00734163 2.76486e-07 Force max component initial, final = 0.0063241 1.38171e-07 Final line search alpha, max atom move = 1 1.38171e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 93.68 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 1.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.03 Other | | 0.0726 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37324 -9.294629 -9.294629 -0.93049986 0.77375046 -1.1151714 -2.4500786 -9.294629 0 37400 -9.2946324 -9.2946324 -0.039717372 -0.077133721 -0.086579234 0.04456084 -9.2946324 0 37500 -9.2946325 -9.2946325 0.013459475 -0.0087614339 -0.019466528 0.068606388 -9.2946325 0 37600 -9.2946325 -9.2946325 0.014566953 0.014748069 0.020099094 0.0088536967 -9.2946325 0 37700 -9.2946325 -9.2946325 -0.0012985289 -0.011139882 -0.0029692892 0.010213584 -9.2946325 0 37800 -9.2946325 -9.2946325 0.00082664198 0.0008959558 0.0005383989 0.0010455712 -9.2946325 0 37868 -9.2946325 -9.2946325 1.0408563e-05 -5.6128424e-05 0.0002405428 -0.00015318868 -9.2946325 0 Loop time of 2.1734 on 1 procs for 544 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29462902756 -9.29463254973 -9.29463254973 Force two-norm initial, final = 0.007555 8.0834e-07 Force max component initial, final = 0.00648243 6.36415e-07 Final line search alpha, max atom move = 1 6.36415e-07 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0591 | 2.0591 | 2.0591 | 0.0 | 94.74 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 2.02 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.00 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.02 Other | | 0.06906 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37868 -9.295127 -9.295127 -0.9506827 0.80957978 -1.1580977 -2.5035302 -9.295127 0 37900 -9.2951302 -9.2951302 -0.14538138 -0.21192198 -0.43074101 0.20651887 -9.2951302 0 38000 -9.2951306 -9.2951306 0.018359293 -0.037457506 0.0076967489 0.084838637 -9.2951306 0 38100 -9.2951307 -9.2951307 0.011006648 0.0063844371 0.0051944634 0.021441043 -9.2951307 0 38200 -9.2951307 -9.2951307 0.0069203469 0.011105036 0.0059900895 0.0036659155 -9.2951307 0 38300 -9.2951307 -9.2951307 -4.704766e-05 0.0042114113 0.0025232702 -0.0068758245 -9.2951307 0 38339 -9.2951307 -9.2951307 -0.00054544652 -0.00065089977 -0.00060428794 -0.00038115186 -9.2951307 0 Loop time of 1.0654 on 1 procs for 471 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2951269677 -9.29513065464 -9.29513065464 Force two-norm initial, final = 0.00775298 2.6198e-06 Force max component initial, final = 0.00662363 1.722e-06 Final line search alpha, max atom move = 1 1.722e-06 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 95.17 Neigh | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.11 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 1.12 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.04 Other | | 0.03785 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38339 -9.2956344 -9.2956344 -0.96870902 0.84537861 -1.2015193 -2.5499864 -9.2956344 0 38400 -9.295638 -9.295638 -0.16463829 -0.097975423 -0.18138909 -0.21455036 -9.295638 0 38500 -9.2956382 -9.2956382 -0.059265697 -0.079550523 -0.050708604 -0.047537964 -9.2956382 0 38600 -9.2956382 -9.2956382 -0.019166045 -0.020591487 -0.028612178 -0.0082944691 -9.2956382 0 38700 -9.2956382 -9.2956382 0.00018588475 4.1011738e-05 2.4414245e-05 0.00049222828 -9.2956382 0 38800 -9.2956382 -9.2956382 -8.3197325e-05 -0.00011866425 -0.00015414473 2.3217003e-05 -9.2956382 0 38825 -9.2956382 -9.2956382 -0.00021059085 -0.0003968636 -0.00028897736 5.4068416e-05 -9.2956382 0 Loop time of 1.19404 on 1 procs for 486 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29563439239 -9.29563822935 -9.29563822935 Force two-norm initial, final = 0.00793534 1.36718e-06 Force max component initial, final = 0.00674631 1.04989e-06 Final line search alpha, max atom move = 1 1.04989e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 95.62 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 1.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.04 Other | | 0.0388 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38825 -9.2961498 -9.2961498 -0.98294463 0.88248814 -1.2431542 -2.5881678 -9.2961498 0 38900 -9.2961536 -9.2961536 0.035806978 0.16826298 0.077143126 -0.13798517 -9.2961536 0 39000 -9.2961538 -9.2961538 0.022109142 0.033355531 0.042868431 -0.0098965375 -9.2961538 0 39100 -9.2961538 -9.2961538 0.010730397 0.019836089 0.012420757 -6.5654591e-05 -9.2961538 0 39200 -9.2961538 -9.2961538 0.003292678 -0.0010094251 0.0008309383 0.010056521 -9.2961538 0 39300 -9.2961538 -9.2961538 0.0021606486 0.0011170696 0.0033240394 0.0020408368 -9.2961538 0 39400 -9.2961538 -9.2961538 0.00050230981 0.00046216545 0.00043407714 0.00061068683 -9.2961538 0 39500 -9.2961538 -9.2961538 9.9716735e-05 0.00014989592 6.9029885e-06 0.0001423513 -9.2961538 0 39522 -9.2961538 -9.2961538 0.00032608114 0.00058806981 -0.00030360135 0.00069377496 -9.2961538 0 Loop time of 1.64552 on 1 procs for 697 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29614981785 -9.29615378307 -9.29615378307 Force two-norm initial, final = 0.00809802 2.57036e-06 Force max component initial, final = 0.00684708 1.83542e-06 Final line search alpha, max atom move = 1 1.83542e-06 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5356 | 1.5356 | 1.5356 | 0.0 | 93.32 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 1.08 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.09066 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39522 -9.2966716 -9.2966716 -0.99383252 0.92078162 -1.2843802 -2.6178989 -9.2966716 0 39600 -9.2966755 -9.2966755 0.05099756 0.110467 0.2483451 -0.20581942 -9.2966755 0 39700 -9.2966757 -9.2966757 0.0026920486 -0.026003527 -0.019170842 0.053250514 -9.2966757 0 39800 -9.2966757 -9.2966757 -0.0020264389 0.0011379516 -0.0019017661 -0.0053155021 -9.2966757 0 39900 -9.2966757 -9.2966757 0.0033907065 0.0027743322 0.0028038375 0.0045939497 -9.2966757 0 40000 -9.2966757 -9.2966757 0.0016033234 0.0010489452 0.0012064031 0.0025546218 -9.2966757 0 40100 -9.2966757 -9.2966757 0.0011971664 0.001055518 0.001053149 0.0014828323 -9.2966757 0 40200 -9.2966757 -9.2966757 0.0001497 0.00011776943 0.00012795204 0.00020337854 -9.2966757 0 40228 -9.2966757 -9.2966757 -1.2164857e-07 1.4846059e-06 -1.4922094e-06 -3.5734217e-07 -9.2966757 0 Loop time of 1.98462 on 1 procs for 706 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2966716175 -9.29667568792 -9.29667568792 Force two-norm initial, final = 0.00824215 5.44515e-08 Force max component initial, final = 0.00692549 1.0924e-08 Final line search alpha, max atom move = 0.5 5.462e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8534 | 1.8534 | 1.8534 | 0.0 | 93.39 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Comm | 0.035065 | 0.035065 | 0.035065 | 0.0 | 1.77 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.09454 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40228 -9.2972052 -9.2972052 -1.6330568 -0.09460947 -1.3244256 -3.4801354 -9.2972052 0 40300 -9.2972106 -9.2972106 0.023238159 0.048017306 -0.022750631 0.044447802 -9.2972106 0 40400 -9.2972107 -9.2972107 0.021608491 0.050350809 -0.029261187 0.043735852 -9.2972107 0 40500 -9.2972107 -9.2972107 -0.0077141171 0.012245391 -0.050439908 0.015052166 -9.2972107 0 40600 -9.2972108 -9.2972108 0.0019722872 -0.01787894 0.023191741 0.0006040607 -9.2972108 0 40700 -9.2972108 -9.2972108 0.00054124472 0.00012297601 0.0023808389 -0.0008800808 -9.2972108 0 40800 -9.2972108 -9.2972108 0.00068419195 0.00038477489 0.0019534407 -0.00028563974 -9.2972108 0 40900 -9.2972108 -9.2972108 1.4306459e-05 6.5598361e-05 -2.5452616e-05 2.7736318e-06 -9.2972108 0 40951 -9.2972108 -9.2972108 3.1717087e-07 -1.944457e-06 2.34307e-06 5.5289965e-07 -9.2972108 0 Loop time of 1.73579 on 1 procs for 723 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29720518558 -9.29721079965 -9.29721079965 Force two-norm initial, final = 0.0100036 1.46381e-08 Force max component initial, final = 0.00920615 6.1979e-09 Final line search alpha, max atom move = 0.5 3.09895e-09 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 94.28 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.06 Comm | 0.035105 | 0.035105 | 0.035105 | 0.0 | 2.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.04 Other | | 0.06227 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40951 -9.2977458 -9.2977458 -1.0153607 0.99073946 -1.3674176 -2.669404 -9.2977458 0 41000 -9.2977496 -9.2977496 0.062329348 0.095573422 0.15771106 -0.066296435 -9.2977496 0 41100 -9.29775 -9.29775 0.04674704 0.039944857 0.025253579 0.075042684 -9.29775 0 41200 -9.29775 -9.29775 -0.005560663 -0.020777837 -0.011539227 0.015635075 -9.29775 0 41300 -9.29775 -9.29775 -0.0064647264 -0.0054746415 -0.0035014372 -0.010418101 -9.29775 0 41400 -9.29775 -9.29775 -0.0029964583 0.0039886629 -0.0057960259 -0.0071820119 -9.29775 0 41500 -9.29775 -9.29775 -0.00014962377 -0.0011133347 -0.00014624064 0.00081070403 -9.29775 0 41600 -9.29775 -9.29775 9.9319313e-06 1.5306383e-05 8.1910872e-06 6.2983239e-06 -9.29775 0 41700 -9.29775 -9.29775 -3.1351674e-06 -1.9856244e-06 -4.2311556e-06 -3.1887221e-06 -9.29775 0 41800 -9.29775 -9.29775 -1.6864821e-06 -1.5797943e-06 -2.3208274e-06 -1.1588246e-06 -9.29775 0 Loop time of 2.07957 on 1 procs for 849 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 = -9.29774578884 -9.29775002041 -9.29775002041 Force two-norm initial, final = 0.0085087 9.29685e-09 Force max component initial, final = 0.00706108 6.13891e-09 Final line search alpha, max atom move = 1 6.13891e-09 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9698 | 1.9698 | 1.9698 | 0.0 | 94.72 Neigh | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.06 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 1.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.04 Other | | 0.0843 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41800 -9.2982857 -9.2982857 -1.0158737 1.0293657 -1.4057941 -2.6711927 -9.2982857 0 41900 -9.2982898 -9.2982898 0.070868163 0.028917999 -0.034992894 0.21867939 -9.2982898 0 42000 -9.2982899 -9.2982899 -0.049234049 -0.10564035 -0.062980617 0.020918823 -9.2982899 0 42100 -9.2982899 -9.2982899 -0.0085965553 -0.0072117513 -0.0077814357 -0.010796479 -9.2982899 0 42200 -9.2982899 -9.2982899 0.011678004 0.019653388 0.028553315 -0.013172691 -9.2982899 0 42292 -9.2982899 -9.2982899 -2.2005154e-05 0.00017765866 -7.8926347e-05 -0.00016474778 -9.2982899 0 Loop time of 1.17531 on 1 procs for 492 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29828568612 -9.29828993859 -9.29828993859 Force two-norm initial, final = 0.00858839 7.07319e-07 Force max component initial, final = 0.00706556 4.69895e-07 Final line search alpha, max atom move = 1 4.69895e-07 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 95.10 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 1.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.04 Other | | 0.04297 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42292 -9.2988241 -9.2988241 -1.012154 1.068528 -1.4429474 -2.6620424 -9.2988241 0 42300 -9.298827 -9.298827 0.14029313 0.29040345 0.28240376 -0.15192782 -9.298827 0 42400 -9.2988282 -9.2988282 0.0910516 0.092925489 0.11897797 0.061251343 -9.2988282 0 42500 -9.2988283 -9.2988283 0.09764008 0.09552746 0.05653964 0.14085314 -9.2988283 0 42600 -9.2988283 -9.2988283 0.00396864 -0.0020425595 0.0029784146 0.010970065 -9.2988283 0 42700 -9.2988283 -9.2988283 0.0030541894 0.0032573682 0.002545528 0.0033596718 -9.2988283 0 42800 -9.2988283 -9.2988283 0.00069090378 2.7346427e-06 0.0011366737 0.00093330297 -9.2988283 0 42900 -9.2988283 -9.2988283 0.0002018643 0.00032496776 4.5101625e-05 0.00023552352 -9.2988283 0 43000 -9.2988283 -9.2988283 7.0528981e-06 -2.1236692e-05 -3.9973357e-05 8.2368744e-05 -9.2988283 0 43003 -9.2988283 -9.2988283 1.5555757e-08 -1.3655757e-05 1.2162279e-05 1.5401445e-06 -9.2988283 0 Loop time of 1.81759 on 1 procs for 711 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29882405815 -9.29882829751 -9.29882829751 Force two-norm initial, final = 0.00864395 5.4494e-08 Force max component initial, final = 0.0070411 3.61172e-08 Final line search alpha, max atom move = 0.5 1.80586e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 95.60 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 1.02 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.0599 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43003 -9.2993585 -9.2993585 -1.0038432 1.1076303 -1.4784703 -2.6406896 -9.2993585 0 43100 -9.2993625 -9.2993625 0.040099265 0.083434535 0.13672052 -0.099857254 -9.2993625 0 43200 -9.2993626 -9.2993626 0.0022827884 0.033187526 0.010245107 -0.036584267 -9.2993626 0 43300 -9.2993627 -9.2993627 -0.0027598323 0.0013333799 0.0094996265 -0.019112503 -9.2993627 0 43400 -9.2993627 -9.2993627 -0.0041450021 -0.0084331649 -0.0045349898 0.00053314826 -9.2993627 0 43500 -9.2993627 -9.2993627 0.00010059937 -0.00020785095 6.4195099e-05 0.00044545397 -9.2993627 0 43600 -9.2993627 -9.2993627 2.8935946e-05 3.6259498e-05 1.921687e-05 3.1331468e-05 -9.2993627 0 43700 -9.2993627 -9.2993627 4.1841083e-06 5.6472641e-06 1.3461199e-05 -6.5561377e-06 -9.2993627 0 43707 -9.2993627 -9.2993627 1.1775429e-07 1.2018197e-06 -1.4060535e-06 5.574967e-07 -9.2993627 0 Loop time of 1.60068 on 1 procs for 704 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2993584795 -9.29936266828 -9.29936266828 Force two-norm initial, final = 0.00867221 8.73443e-09 Force max component initial, final = 0.00698437 3.71882e-09 Final line search alpha, max atom move = 0.5 1.85941e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 94.82 Neigh | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 1.18 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.06218 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43707 -9.2998863 -9.2998863 -0.99069816 1.1471857 -1.5124484 -2.6068318 -9.2998863 0 43800 -9.2998903 -9.2998903 0.034040864 0.091645215 0.20272212 -0.19224474 -9.2998903 0 43900 -9.2998904 -9.2998904 -0.011336594 0.011807076 -0.0020227037 -0.043794156 -9.2998904 0 44000 -9.2998904 -9.2998904 -0.012339346 -0.0060246372 -0.0069870489 -0.024006352 -9.2998904 0 44100 -9.2998904 -9.2998904 0.0096915025 0.01535762 0.010692055 0.0030248326 -9.2998904 0 44200 -9.2998904 -9.2998904 0.00012957765 0.00060512589 9.5171562e-05 -0.00031156452 -9.2998904 0 44300 -9.2998904 -9.2998904 -6.9315742e-05 0.00045366969 -0.00021090055 -0.00045071636 -9.2998904 0 44347 -9.2998904 -9.2998904 -3.5751514e-05 -5.2677004e-05 -9.4217267e-05 3.963973e-05 -9.2998904 0 Loop time of 1.51584 on 1 procs for 640 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29988634598 -9.29989044614 -9.29989044614 Force two-norm initial, final = 0.00867383 3.43884e-07 Force max component initial, final = 0.00689458 2.49184e-07 Final line search alpha, max atom move = 1 2.49184e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 94.92 Neigh | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.07 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 1.16 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.05731 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44347 -9.3004049 -9.3004049 -0.9724258 1.1868442 -1.5446618 -2.5594599 -9.3004049 0 44400 -9.3004086 -9.3004086 -0.17356309 -0.19178487 -0.19094114 -0.13796325 -9.3004086 0 44500 -9.3004088 -9.3004088 -0.0072327322 0.083502288 0.0075805622 -0.11278105 -9.3004088 0 44600 -9.3004088 -9.3004088 0.0010372835 -0.008215483 -0.00064398388 0.011971317 -9.3004088 0 44700 -9.3004088 -9.3004088 0.00080424844 0.01660037 -0.013837892 -0.00034973341 -9.3004088 0 44800 -9.3004088 -9.3004088 -0.0053696751 -0.0058724711 -0.004601987 -0.005634567 -9.3004088 0 44900 -9.3004088 -9.3004088 -0.0011541651 -0.0028486001 0.00064733078 -0.0012612261 -9.3004088 0 45000 -9.3004088 -9.3004088 1.6219809e-05 -0.00033102425 0.00035989867 1.9785007e-05 -9.3004088 0 45001 -9.3004088 -9.3004088 0.00059079463 0.00064415507 0.00051896071 0.00060926812 -9.3004088 0 Loop time of 1.53736 on 1 procs for 654 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 = -9.30040487689 -9.30040884872 -9.30040884872 Force two-norm initial, final = 0.00864702 2.7347e-06 Force max component initial, final = 0.00676905 1.70349e-06 Final line search alpha, max atom move = 1 1.70349e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 94.46 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Comm | 0.029203 | 0.029203 | 0.029203 | 0.0 | 1.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.05441 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45001 -9.3009111 -9.3009111 -0.9480217 1.2273347 -1.5741191 -2.4972806 -9.3009111 0 45100 -9.3009149 -9.3009149 0.021150011 -0.003759681 -0.018279109 0.085488822 -9.3009149 0 45200 -9.3009149 -9.3009149 0.0032067049 0.0049587756 0.006975148 -0.0023138087 -9.3009149 0 45300 -9.3009149 -9.3009149 -0.00030982827 -0.00042162059 -0.00038598747 -0.00012187674 -9.3009149 0 45357 -9.3009149 -9.3009149 0.00013614964 0.00013502172 0.00013739286 0.00013603435 -9.3009149 0 Loop time of 0.768877 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 = -9.30091111352 -9.30091491668 -9.30091491668 Force two-norm initial, final = 0.00858978 6.95554e-07 Force max component initial, final = 0.00660438 3.6335e-07 Final line search alpha, max atom move = 0.5 1.81675e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72764 | 0.72764 | 0.72764 | 0.0 | 94.64 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.10 Comm | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 1.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.05 Other | | 0.03051 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45357 -9.3014019 -9.3014019 -0.91892742 1.2665885 -1.6023005 -2.4210702 -9.3014019 0 45400 -9.3014054 -9.3014054 0.0078957002 0.12591691 -0.098309928 -0.0039198857 -9.3014054 0 45500 -9.3014055 -9.3014055 0.011149282 0.012204362 -0.0073282594 0.028571743 -9.3014055 0 45600 -9.3014055 -9.3014055 0.0053453105 -0.00070727722 0.00064375942 0.016099449 -9.3014055 0 45700 -9.3014055 -9.3014055 0.0014810375 -0.0018462507 0.0019889454 0.0043004179 -9.3014055 0 45800 -9.3014055 -9.3014055 0.0052390836 0.0092240121 0.0011453871 0.0053478516 -9.3014055 0 45900 -9.3014055 -9.3014055 -5.4351409e-05 -0.0012942588 0.0012471299 -0.00011592528 -9.3014055 0 45966 -9.3014055 -9.3014055 -0.00046799387 -0.00023102359 -0.00074142764 -0.00043153038 -9.3014055 0 Loop time of 1.38886 on 1 procs for 609 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30140192155 -9.30140551715 -9.30140551715 Force two-norm initial, final = 0.008505 2.43336e-06 Force max component initial, final = 0.00640262 1.96072e-06 Final line search alpha, max atom move = 1 1.96072e-06 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 95.06 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.17 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.05085 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45966 -9.301874 -9.301874 -0.8839232 1.3058275 -1.6284839 -2.3291132 -9.301874 0 46000 -9.3018772 -9.3018772 -0.038516372 -0.054973674 -0.0060889492 -0.054486493 -9.3018772 0 46100 -9.3018774 -9.3018774 -0.0036237214 -0.001494789 -0.0043822656 -0.0049941096 -9.3018774 0 46200 -9.3018774 -9.3018774 9.810157e-06 3.1559315e-05 1.6530927e-05 -1.8659771e-05 -9.3018774 0 46214 -9.3018774 -9.3018774 -3.1212823e-05 -3.9920561e-05 -5.3806197e-05 8.8289528e-08 -9.3018774 0 Loop time of 0.540113 on 1 procs for 248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30187400004 -9.30187735055 -9.30187735055 Force two-norm initial, final = 0.00839136 2.32265e-07 Force max component initial, final = 0.00615924 1.42288e-07 Final line search alpha, max atom move = 0.5 7.11439e-08 Iterations, force evaluations = 248 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51088 | 0.51088 | 0.51088 | 0.0 | 94.59 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.16 Comm | 0.0065532 | 0.0065532 | 0.0065532 | 0.0 | 1.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.04 Other | | 0.02152 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46214 -9.3023239 -9.3023239 -0.84155387 1.3453261 -1.6503854 -2.2196023 -9.3023239 0 46300 -9.3023269 -9.3023269 0.0032677054 0.010007674 0.013963918 -0.014168475 -9.3023269 0 46400 -9.3023269 -9.3023269 -0.01339321 0.0041981771 -0.01435163 -0.030026178 -9.3023269 0 46500 -9.302327 -9.302327 0.00042562971 -0.0043841365 0.00015558644 0.0055054392 -9.302327 0 46600 -9.302327 -9.302327 0.0034258042 0.0025966804 0.0030090576 0.0046716746 -9.302327 0 46665 -9.302327 -9.302327 6.7202991e-06 3.1319051e-06 4.5424435e-06 1.2486549e-05 -9.302327 0 Loop time of 1.09231 on 1 procs for 451 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30232389369 -9.30232696124 -9.30232696124 Force two-norm initial, final = 0.00824514 5.91681e-08 Force max component initial, final = 0.00586946 3.30194e-08 Final line search alpha, max atom move = 1 3.30194e-08 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 93.82 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.07 Comm | 0.028121 | 0.028121 | 0.028121 | 0.0 | 2.57 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.04 Other | | 0.03811 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46665 -9.302748 -9.302748 -0.79300361 1.3841908 -1.6699434 -2.0932583 -9.302748 0 46700 -9.3027507 -9.3027507 -0.041517172 -0.11601498 -0.036563834 0.028027294 -9.3027507 0 46800 -9.3027508 -9.3027508 -0.0044912794 -0.0032603365 -0.01035553 0.00014202832 -9.3027508 0 46896 -9.3027508 -9.3027508 -3.5067391e-05 2.3623032e-05 -3.6980078e-05 -9.1845127e-05 -9.3027508 0 Loop time of 0.613906 on 1 procs for 231 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 = -9.30274799539 -9.30275075258 -9.30275075258 Force two-norm initial, final = 0.00807251 2.85438e-07 Force max component initial, final = 0.0055352 2.42868e-07 Final line search alpha, max atom move = 1 2.42868e-07 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58855 | 0.58855 | 0.58855 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059364 | 0.0059364 | 0.0059364 | 0.0 | 0.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.04 Other | | 0.01917 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46896 -9.3031426 -9.3031426 -0.7377486 1.422365 -1.6864081 -1.9492026 -9.3031426 0 46900 -9.3031436 -9.3031436 -2.438766 -2.333142 -1.2865781 -3.6965779 -9.3031436 0 47000 -9.303145 -9.303145 -0.029652115 -0.1390839 0.097245566 -0.047118014 -9.303145 0 47100 -9.303145 -9.303145 -0.0050087252 0.0048186101 -0.0095957706 -0.010249015 -9.303145 0 47200 -9.303145 -9.303145 0.0008166523 -0.0013532241 0.0026793283 0.0011238527 -9.303145 0 47247 -9.303145 -9.303145 0.00021455357 0.00020309371 0.00016523569 0.0002753313 -9.303145 0 Loop time of 0.742515 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30314258518 -9.30314500669 -9.30314500669 Force two-norm initial, final = 0.00787475 1.31e-06 Force max component initial, final = 0.00515413 7.28044e-07 Final line search alpha, max atom move = 1 7.28044e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70357 | 0.70357 | 0.70357 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091803 | 0.0091803 | 0.0091803 | 0.0 | 1.24 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.05 Other | | 0.02936 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47247 -9.3035038 -9.3035038 -0.67524448 1.4598046 -1.6991952 -1.7863428 -9.3035038 0 47300 -9.3035058 -9.3035058 0.089368611 0.2812457 0.079300809 -0.092440672 -9.3035058 0 47400 -9.3035059 -9.3035059 5.3590699e-05 0.0011868875 0.00010080059 -0.001126916 -9.3035059 0 47500 -9.3035059 -9.3035059 -0.00053727082 0.0061041784 -0.00066554965 -0.0070504412 -9.3035059 0 47600 -9.3035059 -9.3035059 -5.8665926e-07 -2.12544e-05 2.8410211e-05 -8.9157886e-06 -9.3035059 0 47605 -9.3035059 -9.3035059 2.8214542e-08 -1.2757531e-07 -1.1215076e-06 1.3337265e-06 -9.3035059 0 Loop time of 0.836337 on 1 procs for 358 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30350383897 -9.30350590955 -9.30350590955 Force two-norm initial, final = 0.00765431 2.56094e-08 Force max component initial, final = 0.00472337 5.48801e-09 Final line search alpha, max atom move = 0.5 2.74401e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79467 | 0.79467 | 0.79467 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097382 | 0.0097382 | 0.0097382 | 0.0 | 1.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.04 Other | | 0.03149 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47605 -9.3038279 -9.3038279 -0.60613174 1.4957324 -1.7087018 -1.6054258 -9.3038279 0 47700 -9.3038296 -9.3038296 0.026487665 0.0079296472 -0.080549312 0.15208266 -9.3038296 0 47800 -9.3038296 -9.3038296 -0.007519249 -0.010581408 -0.0049099623 -0.0070663772 -9.3038296 0 47900 -9.3038296 -9.3038296 0.0014024142 0.0027204305 0.00246891 -0.00098209788 -9.3038296 0 48000 -9.3038296 -9.3038296 -9.0174077e-05 0.00013345162 -0.00050891185 0.00010493801 -9.3038296 0 48100 -9.3038296 -9.3038296 0.00021678524 -0.00011734249 0.0007602501 7.4481016e-06 -9.3038296 0 48143 -9.3038296 -9.3038296 -2.952179e-06 2.9486181e-06 -3.0146323e-06 -8.7905228e-06 -9.3038296 0 Loop time of 1.15823 on 1 procs for 538 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 = -9.30382786902 -9.30382958147 -9.30382958147 Force two-norm initial, final = 0.00741866 3.36247e-08 Force max component initial, final = 0.00451797 2.32431e-08 Final line search alpha, max atom move = 1 2.32431e-08 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 1.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.04 Other | | 0.04582 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48143 -9.3041129 -9.3041129 -0.84420804 0.68997904 -1.7141782 -1.508425 -9.3041129 0 48200 -9.3041143 -9.3041143 0.020602844 -0.014268463 0.17432647 -0.098249472 -9.3041143 0 48300 -9.3041144 -9.3041144 0.0073478337 0.0048916198 0.0019463664 0.015205515 -9.3041144 0 48400 -9.3041144 -9.3041144 -0.00062142706 -0.00062670732 -0.0014587996 0.00022122576 -9.3041144 0 48500 -9.3041144 -9.3041144 0.00099853916 0.0013317019 0.0012383686 0.00042554699 -9.3041144 0 48600 -9.3041144 -9.3041144 4.630813e-06 -1.302617e-05 1.5201765e-06 2.5398433e-05 -9.3041144 0 48612 -9.3041144 -9.3041144 -4.2596045e-07 1.7875818e-07 -3.5452327e-07 -1.1021163e-06 -9.3041144 0 Loop time of 1.03687 on 1 procs for 469 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30411292528 -9.3041143854 -9.3041143854 Force two-norm initial, final = 0.00637417 5.43367e-09 Force max component initial, final = 0.00453236 2.91403e-09 Final line search alpha, max atom move = 1 2.91403e-09 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98374 | 0.98374 | 0.98374 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 1.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.04023 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48612 -9.3043564 -9.3043564 -0.45031684 1.5538873 -1.7166373 -1.1882005 -9.3043564 0 48700 -9.3043574 -9.3043574 0.036342466 0.034441149 0.042233863 0.032352385 -9.3043574 0 48800 -9.3043575 -9.3043575 -0.015436893 -0.013629583 -0.012488904 -0.020192191 -9.3043575 0 48900 -9.3043575 -9.3043575 0.0033089342 0.0023104281 0.0015870674 0.0060293072 -9.3043575 0 49000 -9.3043575 -9.3043575 -0.0030269404 -0.00056780256 -0.0049531481 -0.0035598706 -9.3043575 0 49100 -9.3043575 -9.3043575 -0.00055794547 -0.00082328604 -0.00027529446 -0.0005752559 -9.3043575 0 49200 -9.3043575 -9.3043575 -9.2571326e-05 -0.00025739969 2.602431e-05 -4.6338601e-05 -9.3043575 0 49300 -9.3043575 -9.3043575 -0.00011192568 0.00015802916 -0.00030889351 -0.00018491268 -9.3043575 0 49318 -9.3043575 -9.3043575 1.3771105e-08 1.8374684e-06 -4.1526473e-06 2.3564922e-06 -9.3043575 0 Loop time of 1.56427 on 1 procs for 706 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 = -9.30435643601 -9.3043574646 -9.3043574646 Force two-norm initial, final = 0.00691942 1.51011e-07 Force max component initial, final = 0.00453873 3.16847e-08 Final line search alpha, max atom move = 0.5 1.58424e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 1.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.04 Other | | 0.0596 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49318 -9.304551 -9.304551 -0.35972214 1.5848111 -1.7138523 -0.95012524 -9.304551 0 49400 -9.3045517 -9.3045517 -0.0032375503 -0.022173342 -0.023314539 0.035775231 -9.3045517 0 49500 -9.3045517 -9.3045517 -5.6457755e-05 -0.0022296916 -0.00056020241 0.0026205208 -9.3045517 0 49600 -9.3045517 -9.3045517 0.00041278415 -0.00089419531 -0.00033283024 0.002465378 -9.3045517 0 49700 -9.3045517 -9.3045517 -0.00053923071 -0.00096983772 -0.00053440068 -0.00011345372 -9.3045517 0 49764 -9.3045517 -9.3045517 -0.0012016971 -0.001115683 -0.0017538972 -0.00073551115 -9.3045517 0 Loop time of 0.935254 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30455099259 -9.30455172185 -9.30455172185 Force two-norm initial, final = 0.00668875 5.86814e-06 Force max component initial, final = 0.0045313 4.63731e-06 Final line search alpha, max atom move = 1 4.63731e-06 Iterations, force evaluations = 446 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88633 | 0.88633 | 0.88633 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011416 | 0.011416 | 0.011416 | 0.0 | 1.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.03702 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49764 -9.3046929 -9.3046929 -0.26348096 1.6122936 -1.7084588 -0.69427766 -9.3046929 0 49800 -9.3046934 -9.3046934 -0.011535432 0.021196293 -0.019216645 -0.036585945 -9.3046934 0 49900 -9.3046934 -9.3046934 -0.0042979036 -0.016981581 -0.0012736626 0.005361533 -9.3046934 0 50000 -9.3046934 -9.3046934 -0.00083981206 0.00096195052 -0.00013184271 -0.003349544 -9.3046934 0 50100 -9.3046934 -9.3046934 -3.3243375e-05 -7.4077067e-05 -2.7984069e-05 2.3310124e-06 -9.3046934 0 50117 -9.3046934 -9.3046934 -1.1711422e-05 1.8911507e-05 1.7924426e-05 -7.1970201e-05 -9.3046934 0 Loop time of 0.77705 on 1 procs for 353 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30469294648 -9.30469342707 -9.30469342707 Force two-norm initial, final = 0.00649031 3.89064e-07 Force max component initial, final = 0.00451698 1.90282e-07 Final line search alpha, max atom move = 0.5 9.5141e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73615 | 0.73615 | 0.73615 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094686 | 0.0094686 | 0.0094686 | 0.0 | 1.22 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.04 Other | | 0.03102 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50117 -9.3047787 -9.3047787 -0.15827437 1.6393585 -1.6950828 -0.41909875 -9.3047787 0 50200 -9.304779 -9.304779 -0.002797819 -0.004090121 0.0012515585 -0.0055548944 -9.304779 0 50300 -9.304779 -9.304779 -0.0013170393 4.7086946e-05 -0.0017726354 -0.0022255696 -9.304779 0 50400 -9.304779 -9.304779 -0.00088405054 -0.0013351038 -0.00021086458 -0.0011061833 -9.304779 0 50500 -9.304779 -9.304779 -6.9933739e-05 5.1449069e-05 8.0327719e-05 -0.000341578 -9.304779 0 50600 -9.304779 -9.304779 -3.1348752e-05 -1.8129833e-05 -9.1055543e-05 1.5139121e-05 -9.304779 0 50700 -9.304779 -9.304779 1.1415476e-06 -3.9050154e-07 -2.5225978e-06 6.3377422e-06 -9.304779 0 50701 -9.304779 -9.304779 1.1490583e-06 2.183438e-06 8.3128301e-07 4.3245389e-07 -9.304779 0 Loop time of 1.19892 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 = -9.30477871503 -9.30477901548 -9.30477901548 Force two-norm initial, final = 0.00633752 6.47387e-09 Force max component initial, final = 0.00448158 5.77243e-09 Final line search alpha, max atom move = 1 5.77243e-09 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.04 Other | | 0.04761 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50701 -9.3048049 -9.3048049 -0.048047861 1.6622701 -1.6789946 -0.12741907 -9.3048049 0 50800 -9.3048051 -9.3048051 0.0042281487 0.00020616089 0.0091185255 0.0033597597 -9.3048051 0 50900 -9.3048051 -9.3048051 -0.00017023681 0.00049548317 -0.00051380145 -0.00049239216 -9.3048051 0 51000 -9.3048051 -9.3048051 -2.3010821e-05 -8.7562804e-06 -3.018394e-05 -3.0092242e-05 -9.3048051 0 51100 -9.3048051 -9.3048051 1.7102366e-05 1.3237953e-05 2.3222655e-05 1.4846491e-05 -9.3048051 0 51200 -9.3048051 -9.3048051 2.6907942e-06 9.237628e-07 5.5988243e-07 6.5887375e-06 -9.3048051 0 51201 -9.3048051 -9.3048051 -3.0517507e-06 -6.5645643e-06 -3.6331695e-06 1.0424818e-06 -9.3048051 0 Loop time of 1.02184 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30480493926 -9.30480514521 -9.30480514521 Force two-norm initial, final = 0.0062561 2.02375e-08 Force max component initial, final = 0.00443902 1.7355e-08 Final line search alpha, max atom move = 1 1.7355e-08 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96789 | 0.96789 | 0.96789 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 1.25 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.04065 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51201 -9.3047742 -9.3047742 0.057445659 -1.668071 1.6883274 0.15208053 -9.3047742 0 51300 -9.3047744 -9.3047744 -1.9493272e-05 -1.5823231e-05 -3.2115447e-05 -1.0541138e-05 -9.3047744 0 51400 -9.3047744 -9.3047744 3.8406791e-09 1.7857303e-08 2.8189238e-08 -3.4524503e-08 -9.3047744 0 51465 -9.3047744 -9.3047744 2.7637364e-09 -2.5007355e-08 7.1256122e-08 -3.7957558e-08 -9.3047744 0 Loop time of 0.596422 on 1 procs for 264 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 = -9.3047741924 -9.30477440383 -9.30477440383 Force two-norm initial, final = 0.00628841 2.29306e-10 Force max component initial, final = 0.00446369 1.88383e-10 Final line search alpha, max atom move = 1 1.88383e-10 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5681 | 0.5681 | 0.5681 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067399 | 0.0067399 | 0.0067399 | 0.0 | 1.13 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.04 Other | | 0.02127 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51465 -9.3046841 -9.3046841 0.16770672 -1.647626 1.7071583 0.4435878 -9.3046841 0 51500 -9.3046844 -9.3046844 -0.0054283105 -0.006155457 -0.042617096 0.032487622 -9.3046844 0 51600 -9.3046844 -9.3046844 0.00020419875 0.0011540866 -0.0004547174 -8.6772905e-05 -9.3046844 0 51700 -9.3046844 -9.3046844 1.7443384e-05 1.0217642e-05 4.9366507e-05 -7.2539962e-06 -9.3046844 0 51800 -9.3046844 -9.3046844 2.4274307e-06 9.9673533e-07 2.1592213e-06 4.1263355e-06 -9.3046844 0 51820 -9.3046844 -9.3046844 -8.3951566e-11 5.241791e-08 4.1124828e-08 -9.3794592e-08 -9.3046844 0 Loop time of 0.864397 on 1 procs for 355 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30468406286 -9.30468437671 -9.30468437671 Force two-norm initial, final = 0.00638722 1.47208e-09 Force max component initial, final = 0.00451348 3.49362e-10 Final line search alpha, max atom move = 0.5 1.74681e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82523 | 0.82523 | 0.82523 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091138 | 0.0091138 | 0.0091138 | 0.0 | 1.05 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.04 Other | | 0.02965 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51820 -9.3045379 -9.3045379 0.27202165 -1.6239356 1.7213397 0.71866078 -9.3045379 0 51900 -9.3045384 -9.3045384 0.0061011525 0.02690563 -0.020701482 0.012099309 -9.3045384 0 52000 -9.3045384 -9.3045384 -0.003682956 -0.001067904 -0.0046779194 -0.0053030446 -9.3045384 0 52100 -9.3045384 -9.3045384 0.00020077188 0.00026332027 0.00033303379 5.9615937e-06 -9.3045384 0 52175 -9.3045384 -9.3045384 -6.1287882e-09 -3.6198338e-06 3.6194954e-06 -1.8047936e-08 -9.3045384 0 Loop time of 1.29 on 1 procs for 355 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.3045379282 -9.30453842955 -9.30453842955 Force two-norm initial, final = 0.00655364 3.05733e-08 Force max component initial, final = 0.004551 9.5709e-09 Final line search alpha, max atom move = 0.5 4.78545e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089855 | 0.0089855 | 0.0089855 | 0.0 | 0.70 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.03 Other | | 0.06055 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52175 -9.3043394 -9.3043394 0.36996449 -1.5973321 1.7309004 0.97632515 -9.3043394 0 52200 -9.3043401 -9.3043401 -0.17480178 -0.17715234 -0.061054551 -0.28619846 -9.3043401 0 52300 -9.3043401 -9.3043401 -0.0026151044 -0.0048102828 -0.00039308985 -0.0026419405 -9.3043401 0 52400 -9.3043401 -9.3043401 -1.1322008e-05 -1.6809966e-05 -1.2671087e-05 -4.4849709e-06 -9.3043401 0 52500 -9.3043401 -9.3043401 -2.3210823e-07 -1.579986e-07 -4.4516769e-07 -9.3158417e-08 -9.3043401 0 52530 -9.3043401 -9.3043401 -1.6319183e-10 -3.2061752e-09 -7.1492545e-10 3.4315251e-09 -9.3043401 0 Loop time of 0.753052 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30433939032 -9.30434014666 -9.30434014666 Force two-norm initial, final = 0.00676755 3.70965e-10 Force max component initial, final = 0.00457632 8.93256e-11 Final line search alpha, max atom move = 0.5 4.46628e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7137 | 0.7137 | 0.7137 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090346 | 0.0090346 | 0.0090346 | 0.0 | 1.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.04 Other | | 0.0299 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52530 -9.3040922 -9.3040922 0.46120683 -1.5681382 1.7358989 1.2158598 -9.3040922 0 52600 -9.3040933 -9.3040933 0.091698172 0.085212032 0.068963422 0.12091906 -9.3040933 0 52700 -9.3040933 -9.3040933 0.0068733292 0.0025316819 0.0040818951 0.014006411 -9.3040933 0 52773 -9.3040933 -9.3040933 0.00016154119 -2.1013999e-05 -0.00013730415 0.00064294173 -9.3040933 0 Loop time of 0.475485 on 1 procs for 243 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30409221205 -9.30409327344 -9.30409327344 Force two-norm initial, final = 0.00701026 1.85756e-06 Force max component initial, final = 0.00458959 1.69988e-06 Final line search alpha, max atom move = 1 1.69988e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45098 | 0.45098 | 0.45098 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005811 | 0.005811 | 0.005811 | 0.0 | 1.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.05 Other | | 0.01842 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52773 -9.3038038 -9.3038038 0.85592865 -0.70706902 1.7363317 1.5385233 -9.3038038 0 52800 -9.3038051 -9.3038051 -0.116189 0.011488613 -0.27680397 -0.083251638 -9.3038051 0 52900 -9.3038053 -9.3038053 -0.0017114943 -0.0029943928 -0.0016572042 -0.00048288595 -9.3038053 0 53000 -9.3038053 -9.3038053 0.00013162675 0.00023463099 -0.00028478278 0.00044503203 -9.3038053 0 53031 -9.3038053 -9.3038053 8.5834328e-05 0.00012195839 9.0941067e-05 4.4603522e-05 -9.3038053 0 Loop time of 0.536769 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30380379408 -9.30380529525 -9.30380529525 Force two-norm initial, final = 0.0064812 4.34156e-07 Force max component initial, final = 0.00459081 3.22472e-07 Final line search alpha, max atom move = 1 3.22472e-07 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50842 | 0.50842 | 0.50842 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066288 | 0.0066288 | 0.0066288 | 0.0 | 1.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.04 Other | | 0.02142 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53031 -9.3034766 -9.3034766 0.61865091 -1.5125374 1.7317873 1.6367029 -9.3034766 0 53100 -9.3034782 -9.3034782 -0.043747159 -0.05242081 -0.040796196 -0.038024472 -9.3034782 0 53200 -9.3034783 -9.3034783 0.0083854636 -0.0036494534 0.023949453 0.0048563911 -9.3034783 0 53300 -9.3034783 -9.3034783 0.01768353 0.028556275 0.025332259 -0.00083794305 -9.3034783 0 53400 -9.3034783 -9.3034783 -4.5061328e-06 -0.0001334695 -0.00027439133 0.00039434244 -9.3034783 0 53500 -9.3034783 -9.3034783 6.4554613e-06 1.9279861e-05 1.4620599e-05 -1.4534076e-05 -9.3034783 0 53600 -9.3034783 -9.3034783 1.0201346e-06 1.1720598e-06 1.4095158e-06 4.788282e-07 -9.3034783 0 53700 -9.3034783 -9.3034783 1.2738901e-09 2.438038e-09 -2.2922333e-08 2.4305965e-08 -9.3034783 0 53742 -9.3034783 -9.3034783 -3.351751e-09 -2.5111161e-09 -3.1158542e-09 -4.4282827e-09 -9.3034783 0 Loop time of 1.53138 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 = -9.30347656255 -9.30347831746 -9.30347831746 Force two-norm initial, final = 0.00752941 1.99075e-11 Force max component initial, final = 0.00457892 1.17085e-11 Final line search alpha, max atom move = 0.5 5.85425e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.451 | 1.451 | 1.451 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 1.23 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.06076 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53742 -9.3031122 -9.3031122 0.6887028 -1.4775139 1.7238756 1.8197467 -9.3031122 0 53800 -9.3031143 -9.3031143 -0.014940417 0.026927949 -0.042747365 -0.029001836 -9.3031143 0 53900 -9.3031144 -9.3031144 -0.0044347102 -0.0061296272 -0.00050133305 -0.0066731705 -9.3031144 0 53949 -9.3031144 -9.3031144 -0.00018751268 -0.00042784752 0.00065038295 -0.00078507347 -9.3031144 0 Loop time of 0.436455 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30311224657 -9.3031143632 -9.3031143632 Force two-norm initial, final = 0.00777366 3.1456e-06 Force max component initial, final = 0.00481159 2.0758e-06 Final line search alpha, max atom move = 1 2.0758e-06 Iterations, force evaluations = 207 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41356 | 0.41356 | 0.41356 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005352 | 0.005352 | 0.005352 | 0.0 | 1.23 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.05 Other | | 0.01731 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53949 -9.3027148 -9.3027148 0.75155083 -1.441426 1.712794 1.9832845 -9.3027148 0 54000 -9.3027172 -9.3027172 0.007586827 0.00070307371 0.035137797 -0.01308039 -9.3027172 0 54100 -9.3027173 -9.3027173 -0.0049123271 -0.0073569365 0.0025775374 -0.0099575821 -9.3027173 0 54200 -9.3027173 -9.3027173 -3.527181e-05 -6.5612607e-05 -1.4631859e-06 -3.8739635e-05 -9.3027173 0 54300 -9.3027173 -9.3027173 -4.8735264e-06 -6.9809315e-06 -2.6006452e-06 -5.0390024e-06 -9.3027173 0 54308 -9.3027173 -9.3027173 6.7691292e-07 1.2875521e-06 1.0416827e-06 -2.9849607e-07 -9.3027173 0 Loop time of 0.741445 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 = energy tolerance Energy initial, next-to-last, final = -9.3027148439 -9.30271731326 -9.30271731326 Force two-norm initial, final = 0.00800055 6.78639e-09 Force max component initial, final = 0.00524413 3.40473e-09 Final line search alpha, max atom move = 1 3.40473e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70234 | 0.70234 | 0.70234 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092335 | 0.0092335 | 0.0092335 | 0.0 | 1.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Other | | 0.02947 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54308 -9.3022882 -9.3022882 0.80777154 -1.4033925 1.6967549 2.1299522 -9.3022882 0 54400 -9.302291 -9.302291 0.048969763 0.050274379 0.044506476 0.052128436 -9.302291 0 54500 -9.302291 -9.302291 -0.01949785 -0.032623222 -0.027278329 0.0014079996 -9.302291 0 54600 -9.302291 -9.302291 -0.0027752984 -0.0029472185 -0.0015601893 -0.0038184873 -9.302291 0 54700 -9.302291 -9.302291 -5.3157081e-06 1.4460289e-05 -0.00018597414 0.00015556672 -9.302291 0 54800 -9.302291 -9.302291 1.771548e-06 -2.8100697e-06 -2.0677029e-06 1.0192417e-05 -9.302291 0 54900 -9.302291 -9.302291 1.5217198e-08 -3.2019551e-08 2.4256736e-08 5.3414408e-08 -9.302291 0 55000 -9.302291 -9.302291 8.8172767e-11 1.796771e-10 2.3917175e-11 6.0924025e-11 -9.302291 0 Loop time of 1.45269 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30228817066 -9.3022909801 -9.3022909801 Force two-norm initial, final = 0.00820446 6.10167e-13 Force max component initial, final = 0.00563208 4.7514e-13 Final line search alpha, max atom move = 1 4.7514e-13 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 1.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.05768 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55000 -9.301836 -9.301836 0.85693531 -1.3649116 1.6779145 2.257803 -9.301836 0 55100 -9.3018391 -9.3018391 -0.017895 -0.004194402 0.00028390448 -0.049774504 -9.3018391 0 55200 -9.3018391 -9.3018391 -0.0028803966 -0.0022846065 -0.0023395384 -0.004017045 -9.3018391 0 55300 -9.3018391 -9.3018391 -0.00061760766 -0.00065973548 -0.00072061641 -0.00047247109 -9.3018391 0 55365 -9.3018391 -9.3018391 8.8954949e-06 2.9758463e-06 -4.2078e-06 2.7918438e-05 -9.3018391 0 Loop time of 0.754519 on 1 procs for 365 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30183595513 -9.30183907782 -9.30183907782 Force two-norm initial, final = 0.00838185 1.11724e-07 Force max component initial, final = 0.00597031 7.38241e-08 Final line search alpha, max atom move = 0.5 3.69121e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71357 | 0.71357 | 0.71357 | 0.0 | 94.57 Neigh | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.15 Comm | 0.0094304 | 0.0094304 | 0.0094304 | 0.0 | 1.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.02995 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55365 -9.3013618 -9.3013618 0.89943645 -1.3257664 1.6558732 2.3682026 -9.3013618 0 55400 -9.3013651 -9.3013651 0.064231128 0.10530099 0.045880241 0.041512149 -9.3013651 0 55500 -9.3013652 -9.3013652 0.0060695095 0.010411178 -0.00074222052 0.0085395708 -9.3013652 0 55600 -9.3013652 -9.3013652 0.00054857118 -0.0003613739 0.00052015247 0.001486935 -9.3013652 0 55645 -9.3013652 -9.3013652 -4.9404328e-05 -0.00013852264 -1.0818956e-05 1.1286093e-06 -9.3013652 0 Loop time of 0.595739 on 1 procs for 280 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 = -9.30136179305 -9.30136519748 -9.30136519748 Force two-norm initial, final = 0.0085303 3.89476e-07 Force max component initial, final = 0.00626243 3.66332e-07 Final line search alpha, max atom move = 1 3.66332e-07 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56364 | 0.56364 | 0.56364 | 0.0 | 94.61 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Comm | 0.007385 | 0.007385 | 0.007385 | 0.0 | 1.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.05 Other | | 0.0236 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55645 -9.3008691 -9.3008691 0.93543296 -1.2862987 1.6308844 2.4617132 -9.3008691 0 55700 -9.3008727 -9.3008727 0.20921955 0.091682189 0.33151366 0.20446279 -9.3008727 0 55800 -9.3008728 -9.3008728 0.00082409364 5.4760879e-06 0.0018111687 0.00065563609 -9.3008728 0 55900 -9.3008728 -9.3008728 1.8019205e-05 2.2242755e-05 1.479856e-05 1.70163e-05 -9.3008728 0 56000 -9.3008728 -9.3008728 -4.8298309e-06 -7.3840015e-06 -1.841514e-06 -5.2639772e-06 -9.3008728 0 56017 -9.3008728 -9.3008728 1.9907414e-10 -2.9977697e-08 1.5361102e-08 1.5213818e-08 -9.3008728 0 Loop time of 0.778912 on 1 procs for 372 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 = -9.30086913583 -9.30087278761 -9.30087278761 Force two-norm initial, final = 0.0086485 1.60233e-09 Force max component initial, final = 0.00650991 3.37482e-10 Final line search alpha, max atom move = 0.5 1.68741e-10 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73735 | 0.73735 | 0.73735 | 0.0 | 94.66 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Comm | 0.0096345 | 0.0096345 | 0.0096345 | 0.0 | 1.24 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.04 Other | | 0.03077 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56017 -9.3003613 -9.3003613 0.96535773 -1.2462445 1.6032061 2.5391116 -9.3003613 0 56100 -9.3003651 -9.3003651 0.0068467262 -0.065314447 0.087493136 -0.0016385103 -9.3003651 0 56200 -9.3003651 -9.3003651 -2.1540352e-05 -0.007905254 0.001720751 0.0061198819 -9.3003651 0 56300 -9.3003651 -9.3003651 -4.1493158e-05 -0.0006791139 8.1504038e-05 0.00047313038 -9.3003651 0 56372 -9.3003651 -9.3003651 -1.1684576e-08 -1.3646152e-07 5.9225615e-08 4.218218e-08 -9.3003651 0 Loop time of 1.64754 on 1 procs for 355 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30036128003 -9.30036513959 -9.30036513959 Force two-norm initial, final = 0.0087356 4.0103e-08 Force max component initial, final = 0.0067148 8.76482e-09 Final line search alpha, max atom move = 0.5 4.38241e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 92.44 Neigh | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.07 Comm | 0.0097601 | 0.0097601 | 0.0097601 | 0.0 | 0.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.02 Other | | 0.1133 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56372 -9.2998414 -9.2998414 0.98933955 -1.2061701 1.5730544 2.6011344 -9.2998414 0 56400 -9.2998451 -9.2998451 0.090893157 0.002424103 0.036334628 0.23392074 -9.2998451 0 56500 -9.2998454 -9.2998454 -0.0010533029 -0.0015278799 0.00039064134 -0.0020226701 -9.2998454 0 56547 -9.2998454 -9.2998454 0.00010340909 0.00032284491 5.4367469e-05 -6.6985116e-05 -9.2998454 0 Loop time of 0.463203 on 1 procs for 175 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29984135005 -9.29984537722 -9.29984537722 Force two-norm initial, final = 0.00879206 9.23581e-07 Force max component initial, final = 0.00687905 8.53864e-07 Final line search alpha, max atom move = 1 8.53864e-07 Iterations, force evaluations = 175 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44203 | 0.44203 | 0.44203 | 0.0 | 95.43 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.17 Comm | 0.0048342 | 0.0048342 | 0.0048342 | 0.0 | 1.04 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.04 Other | | 0.01533 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56547 -9.2993123 -9.2993123 1.0078347 -1.1657445 1.5407351 2.6485135 -9.2993123 0 56600 -9.2993163 -9.2993163 -0.048802434 -0.0072761271 -0.095072175 -0.044059001 -9.2993163 0 56700 -9.2993165 -9.2993165 -0.0012080607 0.00182758 -0.0085056062 0.0030538441 -9.2993165 0 56800 -9.2993165 -9.2993165 -0.00033343154 -0.00032074278 -0.00060706578 -7.2486071e-05 -9.2993165 0 56820 -9.2993165 -9.2993165 -2.8934906e-05 -0.00010853925 -0.00014923447 0.000170969 -9.2993165 0 Loop time of 0.978634 on 1 procs for 273 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 = -9.29931229373 -9.29931645024 -9.29931645024 Force two-norm initial, final = 0.00881798 6.7196e-07 Force max component initial, final = 0.00700459 4.52162e-07 Final line search alpha, max atom move = 1 4.52162e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92815 | 0.92815 | 0.92815 | 0.0 | 94.84 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 1.57 Output | 0.0094159 | 0.0094159 | 0.0094159 | 0.0 | 0.96 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.03 Other | | 0.02467 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56820 -9.2987769 -9.2987769 1.0208008 -1.1261367 1.5061396 2.6823995 -9.2987769 0 56900 -9.2987811 -9.2987811 -0.0059207884 -0.020636998 -0.13219435 0.13506898 -9.2987811 0 57000 -9.2987811 -9.2987811 -0.0019874006 -0.001630158 0.00054497455 -0.0048770183 -9.2987811 0 57100 -9.2987811 -9.2987811 -0.00072722446 -0.0015149523 -0.0004509096 -0.00021581148 -9.2987811 0 57135 -9.2987811 -9.2987811 0.00010064525 -0.00025110583 -8.0365989e-06 0.00056107819 -9.2987811 0 Loop time of 1.27271 on 1 procs for 315 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29877688959 -9.29878113105 -9.29878113105 Force two-norm initial, final = 0.00881545 1.66115e-06 Force max component initial, final = 0.00709446 1.48394e-06 Final line search alpha, max atom move = 1 1.48394e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 94.34 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Comm | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 0.63 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Other | | 0.06283 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57135 -9.2982377 -9.2982377 1.0290588 -1.0864079 1.4701026 2.7034816 -9.2982377 0 57200 -9.2982419 -9.2982419 0.010044469 0.048668941 -0.027021309 0.0084857755 -9.2982419 0 57300 -9.298242 -9.298242 0.00062300531 0.00072250327 0.00033360142 0.00081291123 -9.298242 0 57400 -9.298242 -9.298242 0.0026784963 0.0029888533 0.0026412428 0.002405393 -9.298242 0 57500 -9.298242 -9.298242 0.00054684714 -0.00078022836 0.00077293905 0.0016478307 -9.298242 0 57556 -9.298242 -9.298242 1.4430946e-06 -3.4273446e-05 3.8997958e-05 -3.9522844e-07 -9.298242 0 Loop time of 1.06025 on 1 procs for 421 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29823772472 -9.29824201431 -9.29824201431 Force two-norm initial, final = 0.00878527 1.83147e-07 Force max component initial, final = 0.00715047 1.03148e-07 Final line search alpha, max atom move = 1 1.03148e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 95.44 Neigh | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.10 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 1.09 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.04 Other | | 0.03523 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57556 -9.2976972 -9.2976972 1.0324244 -1.0465558 1.4323768 2.7114523 -9.2976972 0 57600 -9.2977014 -9.2977014 0.013499606 -0.00049664874 -0.025530287 0.066525756 -9.2977014 0 57700 -9.2977015 -9.2977015 -0.0058050044 0.0013004172 -0.027234633 0.0085192025 -9.2977015 0 57800 -9.2977015 -9.2977015 0.0080600672 0.016557849 -0.0032736532 0.010896006 -9.2977015 0 57900 -9.2977015 -9.2977015 -0.0067023913 0.00024789797 -0.013725081 -0.0066299906 -9.2977015 0 58000 -9.2977015 -9.2977015 -5.4408538e-05 -0.0019377676 -0.0012469051 0.0030214472 -9.2977015 0 58100 -9.2977015 -9.2977015 0.0017659425 0.0016456119 0.0014864112 0.0021658044 -9.2977015 0 58200 -9.2977015 -9.2977015 3.0466064e-05 0.0001047184 0.00011346113 -0.00012678134 -9.2977015 0 58265 -9.2977015 -9.2977015 1.59119e-07 5.0834061e-06 4.0530568e-06 -8.6591058e-06 -9.2977015 0 Loop time of 1.41994 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 = -9.29769721893 -9.29770151884 -9.29770151884 Force two-norm initial, final = 0.00872568 8.35596e-08 Force max component initial, final = 0.00717181 2.29032e-08 Final line search alpha, max atom move = 0.5 1.14516e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 94.59 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.08 Comm | 0.018134 | 0.018134 | 0.018134 | 0.0 | 1.28 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.05685 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58265 -9.2971576 -9.2971576 1.031533 -1.0071799 1.3931636 2.7086153 -9.2971576 0 58300 -9.2971617 -9.2971617 -0.025986479 0.14831664 -0.018505972 -0.2077701 -9.2971617 0 58400 -9.2971619 -9.2971619 0.013037249 0.010693102 0.0077972436 0.020621402 -9.2971619 0 58500 -9.2971619 -9.2971619 -0.021110688 -0.016554504 -0.030023726 -0.016753835 -9.2971619 0 58600 -9.2971619 -9.2971619 0.0061497678 -0.0039682577 0.027137951 -0.0047203899 -9.2971619 0 58700 -9.2971619 -9.2971619 9.2935677e-05 0.00013499309 -4.8919811e-05 0.00019273375 -9.2971619 0 58747 -9.2971619 -9.2971619 6.2303525e-06 2.7007205e-05 -1.72678e-05 8.9516522e-06 -9.2971619 0 Loop time of 1.0254 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29715761584 -9.29716189138 -9.29716189138 Force two-norm initial, final = 0.00864186 8.81844e-08 Force max component initial, final = 0.00716457 7.14412e-08 Final line search alpha, max atom move = 1 7.14412e-08 Iterations, force evaluations = 482 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96999 | 0.96999 | 0.96999 | 0.0 | 94.60 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.11 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.04 Other | | 0.04096 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58747 -9.2966216 -9.2966216 1.3388917 -0.44515574 1.3527343 3.1090964 -9.2966216 0 58800 -9.2966264 -9.2966264 -0.022674443 -0.015106329 -0.087829271 0.034912271 -9.2966264 0 58900 -9.2966265 -9.2966265 0.0011365882 0.0017810565 -0.00013701688 0.0017657251 -9.2966265 0 59000 -9.2966265 -9.2966265 0.00012341707 0.00016605799 -1.9295143e-06 0.00020612273 -9.2966265 0 59001 -9.2966265 -9.2966265 -3.2333735e-05 -9.3852259e-05 -1.9924039e-05 1.6775094e-05 -9.2966265 0 Loop time of 0.648819 on 1 procs for 254 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 = -9.29662160995 -9.29662651644 -9.29662651644 Force two-norm initial, final = 0.00920268 3.88875e-07 Force max component initial, final = 0.00822418 2.48273e-07 Final line search alpha, max atom move = 1 2.48273e-07 Iterations, force evaluations = 254 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 95.50 Neigh | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.29 Comm | 0.006619 | 0.006619 | 0.006619 | 0.0 | 1.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Other | | 0.02044 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59001 -9.2960955 -9.2960955 1.0135258 -0.93241294 1.3095388 2.6634515 -9.2960955 0 59100 -9.2960996 -9.2960996 -0.0055352287 3.2911925e-05 -0.004665556 -0.011973042 -9.2960996 0 59200 -9.2960996 -9.2960996 1.5394841e-05 2.3951606e-05 2.4115045e-05 -1.8821273e-06 -9.2960996 0 59300 -9.2960996 -9.2960996 1.6816029e-05 5.9895751e-06 -1.5598954e-06 4.6018406e-05 -9.2960996 0 59356 -9.2960996 -9.2960996 8.1144945e-11 -1.1350563e-09 1.1540133e-09 2.2447789e-10 -9.2960996 0 Loop time of 0.747475 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 = -9.2960954811 -9.29609960236 -9.29609960236 Force two-norm initial, final = 0.00838482 3.95341e-10 Force max component initial, final = 0.00704569 9.83451e-11 Final line search alpha, max atom move = 0.5 4.91725e-11 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70756 | 0.70756 | 0.70756 | 0.0 | 94.66 Neigh | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.15 Comm | 0.009191 | 0.009191 | 0.009191 | 0.0 | 1.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.04 Other | | 0.02923 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59356 -9.2955752 -9.2955752 1.0014334 -0.89416134 1.2672321 2.6312294 -9.2955752 0 59400 -9.2955791 -9.2955791 -0.024273481 -0.20731945 0.0599407 0.074558304 -9.2955791 0 59500 -9.2955793 -9.2955793 -0.0028413784 0.000496436 -0.0036367785 -0.0053837927 -9.2955793 0 59551 -9.2955793 -9.2955793 -7.9655948e-06 1.8294364e-05 -3.497329e-05 -7.2178584e-06 -9.2955793 0 Loop time of 0.408291 on 1 procs for 195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29557524136 -9.29557925216 -9.29557925216 Force two-norm initial, final = 0.00823384 1.08253e-07 Force max component initial, final = 0.0069607 9.2521e-08 Final line search alpha, max atom move = 1 9.2521e-08 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38636 | 0.38636 | 0.38636 | 0.0 | 94.63 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.19 Comm | 0.0050893 | 0.0050893 | 0.0050893 | 0.0 | 1.25 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Other | | 0.01583 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59551 -9.2950632 -9.2950632 0.98608551 -0.85641875 1.2240793 2.590596 -9.2950632 0 59600 -9.295067 -9.295067 -0.00080819459 -0.020203232 0.01674223 0.0010364179 -9.295067 0 59700 -9.2950671 -9.2950671 -0.0011333085 0.00099986835 -1.6913619e-05 -0.0043828804 -9.2950671 0 59800 -9.2950671 -9.2950671 -0.0014164778 -0.0017307724 -0.00052124929 -0.0019974118 -9.2950671 0 59900 -9.2950671 -9.2950671 -3.282209e-06 -2.0213395e-06 -7.6727186e-06 -1.5256897e-07 -9.2950671 0 59916 -9.2950671 -9.2950671 1.0878153e-07 2.4568275e-07 -1.1160852e-08 9.1822683e-08 -9.2950671 0 Loop time of 0.789074 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 = -9.29506320848 -9.29506708614 -9.29506708614 Force two-norm initial, final = 0.00806336 7.73764e-09 Force max component initial, final = 0.00685345 1.69762e-09 Final line search alpha, max atom move = 0.5 8.48808e-10 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74753 | 0.74753 | 0.74753 | 0.0 | 94.74 Neigh | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.15 Comm | 0.0094984 | 0.0094984 | 0.0094984 | 0.0 | 1.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.03042 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59916 -9.2945609 -9.2945609 0.96779174 -0.81915952 1.1803261 2.5422087 -9.2945609 0 60000 -9.2945646 -9.2945646 -0.0018537208 0.054935457 0.15045469 -0.21095131 -9.2945646 0 60100 -9.2945646 -9.2945646 -0.00032268037 -0.00060251729 -0.00046986112 0.00010433731 -9.2945646 0 60146 -9.2945646 -9.2945646 5.3883081e-05 9.8805829e-05 8.1511066e-05 -1.8667651e-05 -9.2945646 0 Loop time of 0.470122 on 1 procs for 230 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 = -9.29456086275 -9.29456458767 -9.29456458767 Force two-norm initial, final = 0.00787494 4.22366e-07 Force max component initial, final = 0.00672568 2.61415e-07 Final line search alpha, max atom move = 1 2.61415e-07 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44474 | 0.44474 | 0.44474 | 0.0 | 94.60 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.16 Comm | 0.0059083 | 0.0059083 | 0.0059083 | 0.0 | 1.26 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.05 Other | | 0.01841 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60146 -9.2940696 -9.2940696 0.94682221 -0.78223916 1.1360596 2.4866462 -9.2940696 0 60200 -9.294073 -9.294073 -0.01878183 0.10090831 -0.16963062 0.012376823 -9.294073 0 60300 -9.2940731 -9.2940731 0.0098626247 0.024599553 0.019749925 -0.014761604 -9.2940731 0 60400 -9.2940731 -9.2940731 -0.0011045821 -0.0021083915 -0.00041815591 -0.00078719882 -9.2940731 0 60500 -9.2940731 -9.2940731 -1.1786246e-07 6.9404356e-06 -4.639495e-06 -2.654528e-06 -9.2940731 0 60501 -9.2940731 -9.2940731 -1.1786246e-07 6.9404356e-06 -4.639495e-06 -2.654528e-06 -9.2940731 0 Loop time of 0.856729 on 1 procs for 355 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29406955529 -9.29407311149 -9.29407311149 Force two-norm initial, final = 0.00766976 1.61259e-07 Force max component initial, final = 0.00657891 3.01674e-08 Final line search alpha, max atom move = 0.5 1.50837e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81578 | 0.81578 | 0.81578 | 0.0 | 95.22 Neigh | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.13 Comm | 0.0093286 | 0.0093286 | 0.0093286 | 0.0 | 1.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.03009 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60501 -9.2935905 -9.2935905 0.92324742 -0.74596552 1.091161 2.4245468 -9.2935905 0 60600 -9.2935938 -9.2935938 -0.026821196 -0.019761641 -0.0083030425 -0.052398905 -9.2935938 0 60700 -9.2935938 -9.2935938 -0.013761987 0.021648893 -0.031359009 -0.031575846 -9.2935938 0 60800 -9.2935939 -9.2935939 -0.012765142 -0.0030755656 -0.027460681 -0.0077591789 -9.2935939 0 60900 -9.2935939 -9.2935939 -0.0043424933 -0.011796584 0.0086223525 -0.0098532489 -9.2935939 0 61000 -9.2935939 -9.2935939 -0.0020784293 0.0038744968 -0.0071194834 -0.0029903013 -9.2935939 0 61100 -9.2935939 -9.2935939 -0.00035282379 -0.0011741183 0.00075816395 -0.00064251706 -9.2935939 0 61200 -9.2935939 -9.2935939 -0.00028982303 0.00095918982 -0.0014002948 -0.00042836406 -9.2935939 0 61207 -9.2935939 -9.2935939 5.9321375e-07 7.6435626e-07 1.8501311e-06 -8.348461e-07 -9.2935939 0 Loop time of 1.50083 on 1 procs for 706 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 = -9.29359051843 -9.29359389199 -9.29359389199 Force two-norm initial, final = 0.00744921 4.35639e-07 Force max component initial, final = 0.00641483 8.36985e-08 Final line search alpha, max atom move = 0.5 4.18493e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 94.73 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.23 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.059 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61207 -9.2931249 -9.2931249 0.89743871 -0.71005791 1.0459737 2.3564003 -9.2931249 0 61300 -9.293128 -9.293128 -0.00049206112 -0.007024594 0.00052500117 0.0050234095 -9.293128 0 61400 -9.2931281 -9.2931281 9.1479248e-06 5.3485203e-05 7.6408487e-06 -3.3682277e-05 -9.2931281 0 61500 -9.2931281 -9.2931281 -4.2475243e-06 -2.1334621e-07 -1.7995372e-05 5.4661459e-06 -9.2931281 0 61551 -9.2931281 -9.2931281 3.8313692e-07 1.8998842e-06 2.5660165e-07 -1.0070751e-06 -9.2931281 0 Loop time of 0.851868 on 1 procs for 344 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29312487322 -9.29312805142 -9.29312805142 Force two-norm initial, final = 0.00721453 5.89391e-09 Force max component initial, final = 0.00623474 5.02709e-09 Final line search alpha, max atom move = 1 5.02709e-09 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81218 | 0.81218 | 0.81218 | 0.0 | 95.34 Neigh | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.13 Comm | 0.0091493 | 0.0091493 | 0.0091493 | 0.0 | 1.07 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.04 Other | | 0.02905 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61551 -9.2926736 -9.2926736 0.86954756 -0.67459722 1.0004864 2.2827535 -9.2926736 0 61600 -9.2926765 -9.2926765 0.007499366 0.0059167902 0.0079744319 0.0086068758 -9.2926765 0 61700 -9.2926766 -9.2926766 0.00072190387 -3.0386725e-05 0.0014368613 0.00075923706 -9.2926766 0 61754 -9.2926766 -9.2926766 1.9747967e-05 3.3091414e-05 7.5680178e-06 1.858447e-05 -9.2926766 0 Loop time of 0.45656 on 1 procs for 203 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 = -9.29267362987 -9.29267660785 -9.29267660785 Force two-norm initial, final = 0.00696693 1.40156e-07 Force max component initial, final = 0.00604008 8.75626e-08 Final line search alpha, max atom move = 1 8.75626e-08 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43394 | 0.43394 | 0.43394 | 0.0 | 95.05 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.17 Comm | 0.0052202 | 0.0052202 | 0.0052202 | 0.0 | 1.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.05 Other | | 0.01638 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61754 -9.2922378 -9.2922378 1.1523873 -0.63496943 0.95477433 3.1373569 -9.2922378 0 61800 -9.2922414 -9.2922414 -0.045935113 -0.07449058 0.078516711 -0.14183147 -9.2922414 0 61900 -9.2922415 -9.2922415 -0.00019444128 -0.00031935233 -6.0903909e-05 -0.00020306761 -9.2922415 0 62000 -9.2922415 -9.2922415 -0.00029599418 -0.00013912542 -0.00046878923 -0.0002800679 -9.2922415 0 62055 -9.2922415 -9.2922415 -3.3608829e-05 -0.00010450732 -8.7212193e-06 1.2402056e-05 -9.2922415 0 Loop time of 0.641125 on 1 procs for 301 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 = -9.29223777297 -9.29224153274 -9.29224153274 Force two-norm initial, final = 0.00895202 3.38007e-07 Force max component initial, final = 0.00830158 2.76546e-07 Final line search alpha, max atom move = 0.5 1.38273e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6056 | 0.6056 | 0.6056 | 0.0 | 94.46 Neigh | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.29 Comm | 0.0079708 | 0.0079708 | 0.0079708 | 0.0 | 1.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.04 Other | | 0.02535 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62055 -9.2918202 -9.2918202 0.80649405 -0.60359227 0.90706171 2.1160127 -9.2918202 0 62100 -9.2918227 -9.2918227 0.043045407 0.033699963 0.066013886 0.029422374 -9.2918227 0 62200 -9.2918227 -9.2918227 0.00013377752 0.0006697338 -0.00077897304 0.0005105718 -9.2918227 0 62300 -9.2918227 -9.2918227 4.5449262e-07 -3.1243477e-07 2.0678508e-06 -3.9193816e-07 -9.2918227 0 62352 -9.2918227 -9.2918227 -4.1930431e-07 -1.0170487e-06 2.5767819e-07 -4.9854238e-07 -9.2918227 0 Loop time of 0.703621 on 1 procs for 297 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29182018868 -9.29182274346 -9.29182274346 Force two-norm initial, final = 0.00642316 4.02985e-09 Force max component initial, final = 0.00559929 2.69138e-09 Final line search alpha, max atom move = 1 2.69138e-09 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66998 | 0.66998 | 0.66998 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078435 | 0.0078435 | 0.0078435 | 0.0 | 1.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.04 Other | | 0.02545 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62352 -9.2914205 -9.2914205 0.14667297 -1.3009004 0.55438729 1.186532 -9.2914205 0 62400 -9.2914221 -9.2914221 0.0069554895 0.099250039 -0.10093888 0.022555309 -9.2914221 0 62500 -9.2914221 -9.2914221 4.2142367e-06 -0.00018972081 -0.00029197814 0.00049434165 -9.2914221 0 62600 -9.2914221 -9.2914221 -9.9662469e-06 -2.6590209e-05 -3.1293323e-05 2.7984792e-05 -9.2914221 0 62700 -9.2914221 -9.2914221 -2.9104089e-07 -6.4281546e-07 -1.640609e-07 -6.6246303e-08 -9.2914221 0 62707 -9.2914221 -9.2914221 -1.1025413e-09 -2.9224572e-10 -4.2721167e-09 1.2567385e-09 -9.2914221 0 Loop time of 0.844425 on 1 procs for 355 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2914205276 -9.29142210854 -9.29142210854 Force two-norm initial, final = 0.00500784 6.17551e-10 Force max component initial, final = 0.00344248 1.44318e-10 Final line search alpha, max atom move = 0.5 7.21592e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095308 | 0.0095308 | 0.0095308 | 0.0 | 1.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.04 Other | | 0.04632 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62707 -9.2910419 -9.2910419 0.73525681 -0.54012517 0.81377298 1.9321226 -9.2910419 0 62800 -9.291044 -9.291044 -0.003401616 -0.025564718 -0.031599175 0.046959045 -9.291044 0 62900 -9.291044 -9.291044 -0.018559203 -0.0050607101 -0.018674616 -0.031942283 -9.291044 0 63000 -9.291044 -9.291044 0.0069965644 0.011705896 0.0064442264 0.0028395711 -9.291044 0 63100 -9.291044 -9.291044 0.00030430612 0.00086033965 1.9631357e-05 3.2947353e-05 -9.291044 0 63200 -9.291044 -9.291044 -1.4490414e-05 -3.1960301e-05 -4.0255927e-07 -1.1108381e-05 -9.291044 0 63300 -9.291044 -9.291044 5.7073635e-06 8.9852652e-06 5.9571943e-07 7.5411059e-06 -9.291044 0 63308 -9.291044 -9.291044 -1.0681736e-05 -9.6598672e-06 -1.44397e-05 -7.9456398e-06 -9.291044 0 Loop time of 1.3882 on 1 procs for 601 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29104191638 -9.29104404604 -9.29104404604 Force two-norm initial, final = 0.00584414 5.07975e-08 Force max component initial, final = 0.00511288 3.82118e-08 Final line search alpha, max atom move = 1 3.82118e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 1.14 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.06621 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63308 -9.2906823 -9.2906823 0.6994012 -0.50670346 0.76759183 1.8373152 -9.2906823 0 63400 -9.2906841 -9.2906841 -0.023244796 0.0096446944 -0.083721787 0.0043427037 -9.2906841 0 63500 -9.2906842 -9.2906842 -0.03451129 0.010525294 -0.094395634 -0.01966353 -9.2906842 0 63600 -9.2906842 -9.2906842 0.0027032574 0.0013616498 0.0038756164 0.0028725061 -9.2906842 0 63700 -9.2906842 -9.2906842 -0.00034573359 -0.00021035601 -0.00052880992 -0.00029803485 -9.2906842 0 63793 -9.2906842 -9.2906842 2.6138499e-06 2.553284e-06 5.6905841e-06 -4.023184e-07 -9.2906842 0 Loop time of 1.04712 on 1 procs for 485 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29068229976 -9.29068422324 -9.29068422324 Force two-norm initial, final = 0.00554678 1.84389e-08 Force max component initial, final = 0.00486212 1.50594e-08 Final line search alpha, max atom move = 1 1.50594e-08 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98322 | 0.98322 | 0.98322 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012188 | 0.012188 | 0.012188 | 0.0 | 1.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.05119 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63793 -9.2903433 -9.2903433 1.2862508 -0.12666971 1.4073378 2.5780843 -9.2903433 0 63800 -9.2903451 -9.2903451 -0.039654218 -0.12520784 -0.035535316 0.041780501 -9.2903451 0 63900 -9.2903461 -9.2903461 0.015384756 0.043951179 0.0070080778 -0.004804988 -9.2903461 0 64000 -9.2903461 -9.2903461 -0.00067236408 -0.00029705361 -0.0007637758 -0.00095626282 -9.2903461 0 64100 -9.2903461 -9.2903461 0.00035280066 -2.5091133e-05 0.0011276962 -4.4203072e-05 -9.2903461 0 64193 -9.2903461 -9.2903461 -9.988258e-06 -1.9181158e-05 7.5264301e-07 -1.1536259e-05 -9.2903461 0 Loop time of 0.996627 on 1 procs for 400 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 = -9.29034332242 -9.29034611454 -9.29034611454 Force two-norm initial, final = 0.00786981 7.67829e-08 Force max component initial, final = 0.00682261 5.07634e-08 Final line search alpha, max atom move = 1 5.07634e-08 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93576 | 0.93576 | 0.93576 | 0.0 | 93.89 Neigh | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 1.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.04 Other | | 0.04912 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64193 -9.2900286 -9.2900286 0.61917255 -0.43877403 0.66802437 1.6282673 -9.2900286 0 64200 -9.2900296 -9.2900296 -0.027662535 -0.055948404 -0.043439796 0.016400597 -9.2900296 0 64300 -9.2900301 -9.2900301 -0.0002663481 -0.00085984121 -0.00020718858 0.0002679855 -9.2900301 0 64400 -9.2900301 -9.2900301 -0.00010455325 -6.0383754e-05 -0.00013184355 -0.00012143245 -9.2900301 0 64500 -9.2900301 -9.2900301 -2.2145444e-06 -1.185637e-05 -1.9249148e-06 7.1376516e-06 -9.2900301 0 64546 -9.2900301 -9.2900301 4.1778705e-07 -2.4434669e-07 1.278195e-06 2.195128e-07 -9.2900301 0 Loop time of 0.926153 on 1 procs for 353 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29002857649 -9.29003009287 -9.29003009287 Force two-norm initial, final = 0.00489794 4.50654e-09 Force max component initial, final = 0.00430922 3.38282e-09 Final line search alpha, max atom move = 0.5 1.69141e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88722 | 0.88722 | 0.88722 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091162 | 0.0091162 | 0.0091162 | 0.0 | 0.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.03 Other | | 0.02942 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64546 -9.2897324 -9.2897324 0.58031588 -0.40647833 0.62206951 1.5253565 -9.2897324 0 64600 -9.2897337 -9.2897337 0.051446673 0.060902674 0.063630552 0.029806792 -9.2897337 0 64700 -9.2897337 -9.2897337 0.00021634156 6.1909812e-05 0.00022897671 0.00035813817 -9.2897337 0 64754 -9.2897337 -9.2897337 7.2279498e-06 5.7286694e-06 1.153827e-06 1.4801353e-05 -9.2897337 0 Loop time of 0.661212 on 1 procs for 208 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 = -9.28973236831 -9.28973369801 -9.28973369801 Force two-norm initial, final = 0.00458194 4.39599e-08 Force max component initial, final = 0.00403696 3.91727e-08 Final line search alpha, max atom move = 1 3.91727e-08 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 3.51 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Other | | 0.01781 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64754 -9.2894562 -9.2894562 0.54062081 -0.37449964 0.5761647 1.4201974 -9.2894562 0 64800 -9.2894573 -9.2894573 0.0039713522 -0.012535835 0.027923743 -0.003473852 -9.2894573 0 64900 -9.2894573 -9.2894573 0.00045439678 0.0014799465 0.00038042648 -0.00049718259 -9.2894573 0 65000 -9.2894573 -9.2894573 -1.794145e-05 -1.7219377e-05 -1.9576761e-05 -1.7028211e-05 -9.2894573 0 65053 -9.2894573 -9.2894573 9.3817941e-07 9.8398358e-07 1.3283752e-07 1.6977171e-06 -9.2894573 0 Loop time of 0.587031 on 1 procs for 299 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 = -9.28945616271 -9.28945731464 -9.28945731464 Force two-norm initial, final = 0.00426072 7.17579e-09 Force max component initial, final = 0.00375873 4.49321e-09 Final line search alpha, max atom move = 1 4.49321e-09 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55617 | 0.55617 | 0.55617 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072725 | 0.0072725 | 0.0072725 | 0.0 | 1.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.05 Other | | 0.02321 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65053 -9.2892003 -9.2892003 0.50017029 -0.34281532 0.53032235 1.3130038 -9.2892003 0 65100 -9.2892012 -9.2892012 0.02551844 0.042828087 0.0019599303 0.031767303 -9.2892012 0 65200 -9.2892013 -9.2892013 0.0042445559 0.0068201828 0.0033368558 0.0025766291 -9.2892013 0 65300 -9.2892013 -9.2892013 0.00027852431 0.00023161865 0.00045321942 0.00015073486 -9.2892013 0 65363 -9.2892013 -9.2892013 7.828966e-05 0.00014052869 -1.5231961e-05 0.00010957225 -9.2892013 0 Loop time of 0.647578 on 1 procs for 310 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28920029911 -9.28920128316 -9.28920128316 Force two-norm initial, final = 0.00393479 4.75328e-07 Force max component initial, final = 0.0034751 3.71944e-07 Final line search alpha, max atom move = 1 3.71944e-07 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61391 | 0.61391 | 0.61391 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078552 | 0.0078552 | 0.0078552 | 0.0 | 1.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.05 Other | | 0.02547 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65363 -9.2889651 -9.2889651 0.4591473 -0.31125009 0.48453888 1.2041531 -9.2889651 0 65400 -9.2889658 -9.2889658 -0.08621322 0.10804576 -0.19736092 -0.1693245 -9.2889658 0 65500 -9.2889659 -9.2889659 -0.026086796 0.0017526467 -0.0084910693 -0.071521967 -9.2889659 0 65600 -9.2889659 -9.2889659 -6.6012035e-05 -0.0003067992 0.00045347633 -0.00034471323 -9.2889659 0 65700 -9.2889659 -9.2889659 -2.9193237e-05 -8.1446639e-05 1.8468969e-06 -7.9799693e-06 -9.2889659 0 65718 -9.2889659 -9.2889659 -3.5747952e-10 -1.5103733e-08 2.0920859e-08 -6.8895641e-09 -9.2889659 0 Loop time of 0.995286 on 1 procs for 355 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28896507622 -9.28896590344 -9.28896590344 Force two-norm initial, final = 0.00360494 1.14979e-08 Force max component initial, final = 0.00318707 2.08578e-09 Final line search alpha, max atom move = 0.5 1.04289e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93601 | 0.93601 | 0.93601 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090375 | 0.0090375 | 0.0090375 | 0.0 | 0.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.03 Other | | 0.04982 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65718 -9.2887508 -9.2887508 0.41739171 -0.28020714 0.43886489 1.0935174 -9.2887508 0 65800 -9.2887514 -9.2887514 0.032707265 0.011055666 0.076492842 0.010573285 -9.2887514 0 65900 -9.2887514 -9.2887514 -0.0047452037 -0.01257683 0.014203886 -0.015862667 -9.2887514 0 66000 -9.2887514 -9.2887514 -0.010459424 -0.019957615 -0.0091446201 -0.0022760362 -9.2887514 0 66100 -9.2887514 -9.2887514 0.0033775717 -0.0041511512 0.0062694561 0.0080144102 -9.2887514 0 66200 -9.2887514 -9.2887514 -3.0382199e-07 -3.9426247e-07 1.0679704e-06 -1.5851739e-06 -9.2887514 0 66300 -9.2887514 -9.2887514 1.2115746e-07 -2.5107117e-08 -2.0435979e-07 5.9293928e-07 -9.2887514 0 66400 -9.2887514 -9.2887514 9.6722752e-10 9.5334001e-09 -1.7179799e-09 -4.9137376e-09 -9.2887514 0 66419 -9.2887514 -9.2887514 -8.9337852e-10 -1.1102541e-09 -5.2337436e-10 -1.0465071e-09 -9.2887514 0 Loop time of 1.6922 on 1 procs for 701 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28875075622 -9.28875143821 -9.28875143821 Force two-norm initial, final = 0.00327116 5.16454e-12 Force max component initial, final = 0.00289429 2.93865e-12 Final line search alpha, max atom move = 1 2.93865e-12 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 1.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.07391 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66419 -9.2885652 -9.2885652 -0.25566873 -1.2242162 -0.30307835 0.76028839 -9.2885652 0 66500 -9.2885656 -9.2885656 0.018822936 -0.015260265 0.047447589 0.024281486 -9.2885656 0 66553 -9.2885656 -9.2885656 -0.00061448594 -0.0011975463 -0.00066424081 1.8329301e-05 -9.2885656 0 Loop time of 0.289637 on 1 procs for 134 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 = -9.28856520252 -9.28856556705 -9.28856556705 Force two-norm initial, final = 0.00392398 3.72782e-06 Force max component initial, final = 0.00324027 3.16972e-06 Final line search alpha, max atom move = 1 3.16972e-06 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2743 | 0.2743 | 0.2743 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 1.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.05 Other | | 0.01158 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66553 -9.2884014 -9.2884014 0.32603391 -0.22668809 0.3381933 0.86659651 -9.2884014 0 66600 -9.2884018 -9.2884018 -0.035341819 -0.016867148 -0.015917607 -0.073240704 -9.2884018 0 66685 -9.2884018 -9.2884018 -2.131262e-05 -6.1603534e-06 1.328009e-05 -7.1057596e-05 -9.2884018 0 Loop time of 0.256583 on 1 procs for 132 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28840136837 -9.28840179591 -9.28840179591 Force two-norm initial, final = 0.00258619 2.66287e-07 Force max component initial, final = 0.0022937 1.88075e-07 Final line search alpha, max atom move = 1 1.88075e-07 Iterations, force evaluations = 132 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24294 | 0.24294 | 0.24294 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003227 | 0.003227 | 0.003227 | 0.0 | 1.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Other | | 0.01027 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66685 -9.2882593 -9.2882593 0.2835383 -0.19489688 0.2932523 0.75225949 -9.2882593 0 66700 -9.2882596 -9.2882596 -0.031725268 -0.23412461 -0.029410648 0.16835945 -9.2882596 0 66800 -9.2882596 -9.2882596 0.00075004719 -0.0030815606 -0.001983835 0.0073155371 -9.2882596 0 66900 -9.2882596 -9.2882596 0.0014763768 0.0016069455 0.0014517929 0.0013703921 -9.2882596 0 66929 -9.2882596 -9.2882596 -0.00016399259 -0.00024240998 -0.00018559851 -6.3969269e-05 -9.2882596 0 Loop time of 0.814425 on 1 procs for 244 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 = -9.28825931986 -9.28825964226 -9.28825964226 Force two-norm initial, final = 0.00224351 8.39609e-07 Force max component initial, final = 0.0019911 6.41626e-07 Final line search alpha, max atom move = 1 6.41626e-07 Iterations, force evaluations = 244 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75393 | 0.75393 | 0.75393 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 3.23 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Other | | 0.03385 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66929 -9.288139 -9.288139 0.23999674 -0.16469072 0.24751153 0.63716942 -9.288139 0 67000 -9.2881392 -9.2881392 0.0040127284 0.0097655799 0.0062126423 -0.0039400368 -9.2881392 0 67100 -9.2881392 -9.2881392 2.0488242e-05 -0.00032690713 1.2360234e-05 0.00037601163 -9.2881392 0 67200 -9.2881392 -9.2881392 -5.1065221e-05 -3.4052221e-05 -3.1655049e-05 -8.7488394e-05 -9.2881392 0 67216 -9.2881392 -9.2881392 5.6272894e-05 8.9547129e-06 5.9928567e-05 9.9935401e-05 -9.2881392 0 Loop time of 0.698631 on 1 procs for 287 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28813901822 -9.28813924963 -9.28813924963 Force two-norm initial, final = 0.00189924 3.16825e-07 Force max component initial, final = 0.0016865 2.64514e-07 Final line search alpha, max atom move = 1 2.64514e-07 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66681 | 0.66681 | 0.66681 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073838 | 0.0073838 | 0.0073838 | 0.0 | 1.06 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.04 Other | | 0.02412 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67216 -9.2880406 -9.2880406 0.19656565 -0.1341332 0.20228733 0.52154283 -9.2880406 0 67300 -9.2880407 -9.2880407 0.00022183115 3.3704189e-05 0.00053993956 9.1849707e-05 -9.2880407 0 67365 -9.2880407 -9.2880407 -7.6522561e-05 -0.00011595872 3.2644477e-05 -0.00014625344 -9.2880407 0 Loop time of 0.282798 on 1 procs for 149 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 = -9.28804058155 -9.28804073639 -9.28804073639 Force two-norm initial, final = 0.00155388 5.74458e-07 Force max component initial, final = 0.00138046 3.87115e-07 Final line search alpha, max atom move = 1 3.87115e-07 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26786 | 0.26786 | 0.26786 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 1.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.05 Other | | 0.0112 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67365 -9.2879641 -9.2879641 0.15258477 -0.10406771 0.15685783 0.40496419 -9.2879641 0 67400 -9.2879642 -9.2879642 0.00060224819 0.0018793437 0.001335145 -0.0014077442 -9.2879642 0 67500 -9.2879642 -9.2879642 -0.0004574998 0.0003308306 -0.00015868956 -0.0015446405 -9.2879642 0 67600 -9.2879642 -9.2879642 -3.6339127e-05 -0.00010333646 2.9656162e-05 -3.5337083e-05 -9.2879642 0 67700 -9.2879642 -9.2879642 3.3374899e-06 3.731711e-07 6.2481412e-06 3.3911575e-06 -9.2879642 0 67721 -9.2879642 -9.2879642 1.1185032e-08 2.9357377e-08 -5.2898513e-09 9.4875693e-09 -9.2879642 0 Loop time of 1.50965 on 1 procs for 356 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28796410386 -9.28796419729 -9.28796419729 Force two-norm initial, final = 0.00120632 3.49991e-09 Force max component initial, final = 0.0010719 6.94815e-10 Final line search alpha, max atom move = 0.5 3.47407e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 1.47 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Other | | 0.0309 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67721 -9.2879097 -9.2879097 0.10866918 -0.073855983 0.11148382 0.28837971 -9.2879097 0 67800 -9.2879097 -9.2879097 0.0053462607 -0.0077802813 0.0024820133 0.02133705 -9.2879097 0 67900 -9.2879097 -9.2879097 0.0006166012 0.0015321827 -0.0019043349 0.0022219558 -9.2879097 0 67943 -9.2879097 -9.2879097 6.1892839e-05 -4.3752033e-06 0.00023669837 -4.6644647e-05 -9.2879097 0 Loop time of 0.592227 on 1 procs for 222 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 = -9.28790965726 -9.28790970463 -9.28790970463 Force two-norm initial, final = 0.000858681 6.4275e-07 Force max component initial, final = 0.000763316 6.26522e-07 Final line search alpha, max atom move = 1 6.26522e-07 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55321 | 0.55321 | 0.55321 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005481 | 0.005481 | 0.005481 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Other | | 0.03329 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67943 -9.2878773 -9.2878773 0.064645724 -0.043838082 0.066432416 0.17134284 -9.2878773 0 68000 -9.2878773 -9.2878773 -0.0038605594 0.0025715835 -0.011767902 -0.0023853601 -9.2878773 0 68100 -9.2878773 -9.2878773 6.4626214e-06 2.0071034e-05 5.134643e-06 -5.8178125e-06 -9.2878773 0 68200 -9.2878773 -9.2878773 -1.7658139e-07 -3.9966653e-07 3.2004261e-08 -1.620819e-07 -9.2878773 0 68300 -9.2878773 -9.2878773 4.7230261e-09 3.7026569e-09 6.2476339e-09 4.2187873e-09 -9.2878773 0 68323 -9.2878773 -9.2878773 -1.270328e-09 2.0185407e-09 -3.4691341e-09 -2.3603906e-09 -9.2878773 0 Loop time of 0.758047 on 1 procs for 380 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28787729246 -9.28787730921 -9.28787730921 Force two-norm initial, final = 0.000510353 1.24374e-11 Force max component initial, final = 0.000453532 9.18256e-12 Final line search alpha, max atom move = 1 9.18256e-12 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71755 | 0.71755 | 0.71755 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094666 | 0.0094666 | 0.0094666 | 0.0 | 1.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.03059 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68323 -9.287867 -9.287867 0.020455058 -0.01386383 0.020952984 0.054276021 -9.287867 0 68400 -9.287867 -9.287867 -0.00015760499 -0.0013057808 -0.00038115596 0.0012141218 -9.287867 0 68500 -9.287867 -9.287867 -2.9788575e-05 5.7434624e-06 -3.2366747e-05 -6.274244e-05 -9.287867 0 68600 -9.287867 -9.287867 5.3981822e-07 7.5834882e-07 7.4917387e-07 1.1193197e-07 -9.287867 0 68630 -9.287867 -9.287867 -8.3289758e-09 -2.9466921e-09 -1.5433455e-09 -2.049689e-08 -9.287867 0 Loop time of 0.649518 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28786703923 -9.28786704093 -9.28786704093 Force two-norm initial, final = 0.000161598 8.31915e-11 Force max component initial, final = 0.000143665 5.42538e-11 Final line search alpha, max atom move = 1 5.42538e-11 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081377 | 0.0081377 | 0.0081377 | 0.0 | 1.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.04 Other | | 0.02592 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68630 -9.2878789 -9.2878789 -0.02366822 0.016074683 -0.024252675 -0.062826669 -9.2878789 0 68700 -9.2878789 -9.2878789 -0.0008083094 -0.0012371086 -0.0010516464 -0.00013617323 -9.2878789 0 68800 -9.2878789 -9.2878789 0.00014388252 0.00021792134 0.00019706206 1.6664144e-05 -9.2878789 0 68840 -9.2878789 -9.2878789 0.00010092486 5.4275314e-05 9.0745968e-05 0.0001577533 -9.2878789 0 Loop time of 0.491092 on 1 procs for 210 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28787890697 -9.28787890924 -9.28787890924 Force two-norm initial, final = 0.000187063 6.17373e-07 Force max component initial, final = 0.000166298 4.17562e-07 Final line search alpha, max atom move = 1 4.17562e-07 Iterations, force evaluations = 210 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46734 | 0.46734 | 0.46734 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055587 | 0.0055587 | 0.0055587 | 0.0 | 1.13 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Other | | 0.01792 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68840 -9.2879129 -9.2879129 -0.067636612 0.046057336 -0.069339164 -0.17962801 -9.2879129 0 68900 -9.2879129 -9.2879129 -0.004173881 -0.0084670005 0.0045382075 -0.00859285 -9.2879129 0 69000 -9.2879129 -9.2879129 0.00028201018 0.00055066629 0.00010104485 0.00019431939 -9.2879129 0 69100 -9.2879129 -9.2879129 1.4835379e-05 1.1519875e-05 -3.7889834e-05 7.0876098e-05 -9.2879129 0 69114 -9.2879129 -9.2879129 -4.138172e-05 -6.3310009e-05 -2.4649218e-05 -3.6185934e-05 -9.2879129 0 Loop time of 0.571851 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28791288485 -9.28791290322 -9.28791290322 Force two-norm initial, final = 0.000534826 2.07579e-07 Force max component initial, final = 0.000475463 1.67577e-07 Final line search alpha, max atom move = 1 1.67577e-07 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54158 | 0.54158 | 0.54158 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070593 | 0.0070593 | 0.0070593 | 0.0 | 1.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.05 Other | | 0.02284 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69114 -9.2879689 -9.2879689 -0.11174519 0.075878822 -0.11461134 -0.29650304 -9.2879689 0 69200 -9.287969 -9.287969 -0.0037715013 0.0042424306 -0.00031931256 -0.015237622 -9.287969 0 69300 -9.287969 -9.287969 -0.0011211929 -0.0013714012 -0.0011067828 -0.00088539475 -9.287969 0 69353 -9.287969 -9.287969 0.0002248245 -0.00018047064 2.4513553e-05 0.00083043059 -9.287969 0 Loop time of 0.524962 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28796894132 -9.28796899146 -9.28796899146 Force two-norm initial, final = 0.000882819 2.55696e-06 Force max component initial, final = 0.000784821 2.19809e-06 Final line search alpha, max atom move = 1 2.19809e-06 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49737 | 0.49737 | 0.49737 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065174 | 0.0065174 | 0.0065174 | 0.0 | 1.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Other | | 0.02081 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69353 -9.288047 -9.288047 -0.15529323 0.10573291 -0.15970713 -0.41190548 -9.288047 0 69400 -9.2880471 -9.2880471 0.0041824016 0.010609958 -0.0030468568 0.0049841036 -9.2880471 0 69500 -9.2880471 -9.2880471 4.8917973e-06 1.3342657e-06 5.9614624e-06 7.3796638e-06 -9.2880471 0 69600 -9.2880471 -9.2880471 5.5027443e-07 4.6236908e-06 -1.94007e-07 -2.7788605e-06 -9.2880471 0 69640 -9.2880471 -9.2880471 1.9837216e-07 4.7457595e-07 -2.2445201e-06 2.3650606e-06 -9.2880471 0 Loop time of 0.602732 on 1 procs for 287 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 = -9.2880470244 -9.28804712166 -9.28804712166 Force two-norm initial, final = 0.00122721 8.74349e-09 Force max component initial, final = 0.00109028 6.26011e-09 Final line search alpha, max atom move = 1 6.26011e-09 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57106 | 0.57106 | 0.57106 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007442 | 0.007442 | 0.007442 | 0.0 | 1.23 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.05 Other | | 0.0239 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69640 -9.2881471 -9.2881471 -0.19912951 0.13593842 -0.20487451 -0.52845244 -9.2881471 0 69700 -9.2881472 -9.2881472 0.038940652 0.047130159 0.043724874 0.025966922 -9.2881472 0 69800 -9.2881472 -9.2881472 2.1750017e-05 9.5565415e-06 3.9642421e-06 5.1729267e-05 -9.2881472 0 69900 -9.2881472 -9.2881472 8.4134201e-06 -1.3101828e-05 -9.1771022e-06 4.751919e-05 -9.2881472 0 69917 -9.2881472 -9.2881472 1.3521371e-06 3.0757525e-06 4.3885432e-06 -3.4078844e-06 -9.2881472 0 Loop time of 0.550888 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 = -9.28814706031 -9.2881472199 -9.2881472199 Force two-norm initial, final = 0.00157441 2.22581e-08 Force max component initial, final = 0.00139876 1.16159e-08 Final line search alpha, max atom move = 1 1.16159e-08 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52172 | 0.52172 | 0.52172 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068729 | 0.0068729 | 0.0068729 | 0.0 | 1.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.05 Other | | 0.02198 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69917 -9.288269 -9.288269 -0.24248562 0.16604034 -0.25001142 -0.64348579 -9.288269 0 70000 -9.2882692 -9.2882692 0.010800812 -0.0053674713 0.003743088 0.034026819 -9.2882692 0 70100 -9.2882692 -9.2882692 -1.0606297e-05 -8.0327282e-06 6.6845256e-07 -2.4454614e-05 -9.2882692 0 70137 -9.2882692 -9.2882692 -0.00010298545 -0.00014219075 -0.00010829561 -5.847e-05 -9.2882692 0 Loop time of 0.452734 on 1 procs for 220 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28826895298 -9.28826918978 -9.28826918978 Force two-norm initial, final = 0.00191793 4.98047e-07 Force max component initial, final = 0.00170323 3.76357e-07 Final line search alpha, max atom move = 1 3.76357e-07 Iterations, force evaluations = 220 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42882 | 0.42882 | 0.42882 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057037 | 0.0057037 | 0.0057037 | 0.0 | 1.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.05 Other | | 0.01794 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70137 -9.2884126 -9.2884126 -0.28563884 0.19609057 -0.29527672 -0.75773037 -9.2884126 0 70200 -9.2884129 -9.2884129 0.004883405 0.003278571 0.016515447 -0.005143803 -9.2884129 0 70300 -9.2884129 -9.2884129 -4.9686085e-07 -2.9361855e-06 1.4602256e-06 -1.4622657e-08 -9.2884129 0 70400 -9.2884129 -9.2884129 -4.1548086e-06 -1.7926375e-06 -1.1387519e-05 7.1573056e-07 -9.2884129 0 70417 -9.2884129 -9.2884129 -2.629326e-07 7.7452973e-07 -1.0789567e-06 -4.8437087e-07 -9.2884129 0 Loop time of 0.546478 on 1 procs for 280 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28841258259 -9.28841291115 -9.28841291115 Force two-norm initial, final = 0.00225959 3.88019e-09 Force max component initial, final = 0.0020056 2.85581e-09 Final line search alpha, max atom move = 1 2.85581e-09 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51752 | 0.51752 | 0.51752 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069427 | 0.0069427 | 0.0069427 | 0.0 | 1.27 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.04 Other | | 0.02173 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70417 -9.2885778 -9.2885778 -0.32822013 0.22654673 -0.34033626 -0.87087086 -9.2885778 0 70500 -9.2885782 -9.2885782 -0.0095704287 0.0022992972 0.011424718 -0.042435301 -9.2885782 0 70600 -9.2885782 -9.2885782 0.013547812 0.021643955 0.013930249 0.0050692323 -9.2885782 0 70700 -9.2885782 -9.2885782 -0.0004911737 -0.00019363774 -0.00097802914 -0.00030185423 -9.2885782 0 70800 -9.2885782 -9.2885782 2.4100072e-06 -5.655898e-06 2.9808201e-05 -1.6922281e-05 -9.2885782 0 70900 -9.2885782 -9.2885782 5.7505316e-06 6.7496362e-06 2.3848711e-06 8.1170877e-06 -9.2885782 0 70922 -9.2885782 -9.2885782 4.5467964e-06 3.5587303e-06 4.5997487e-06 5.4819101e-06 -9.2885782 0 Loop time of 1.06153 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28857780415 -9.28857823861 -9.28857823861 Force two-norm initial, final = 0.0025986 2.24932e-08 Force max component initial, final = 0.00230504 1.45097e-08 Final line search alpha, max atom move = 1 1.45097e-08 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 1.23 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.05 Other | | 0.04251 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70922 -9.2887659 -9.2887659 0.25359472 1.2246211 0.30079501 -0.76463197 -9.2887659 0 71000 -9.2887662 -9.2887662 0.0023462189 0.0063160384 -0.010878569 0.011601188 -9.2887662 0 71100 -9.2887662 -9.2887662 7.7833674e-06 1.0812065e-05 2.3163176e-06 1.0221719e-05 -9.2887662 0 71200 -9.2887662 -9.2887662 5.9648367e-08 2.1658729e-07 4.5439259e-07 -4.9203477e-07 -9.2887662 0 71300 -9.2887662 -9.2887662 1.8842186e-10 -1.9257056e-09 3.1936769e-12 2.4877775e-09 -9.2887662 0 71400 -9.2887662 -9.2887662 -1.1136528e-10 -1.9444919e-10 -6.2195241e-11 -7.7451422e-11 -9.2887662 0 71500 -9.2887662 -9.2887662 -2.5554754e-10 -1.6630029e-10 -5.9787443e-10 -2.4678997e-12 -9.2887662 0 71549 -9.2887662 -9.2887662 1.5812335e-10 -7.3001983e-11 1.9386137e-10 3.5351065e-10 -9.2887662 0 Loop time of 1.26818 on 1 procs for 627 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 = -9.28876587678 -9.28876624731 -9.28876624731 Force two-norm initial, final = 0.00392979 1.088e-12 Force max component initial, final = 0.00324132 9.35693e-13 Final line search alpha, max atom move = 1 9.35693e-13 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 1.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.05002 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71549 -9.2889815 -9.2889815 -0.41798084 0.28057174 -0.43923268 -1.0952816 -9.2889815 0 71600 -9.2889822 -9.2889822 0.026918109 -0.0084841194 0.0353507 0.053887746 -9.2889822 0 71700 -9.2889822 -9.2889822 -0.0057136134 -0.0069561983 0.0060945493 -0.016279191 -9.2889822 0 71800 -9.2889822 -9.2889822 0.0029471008 0.00045297997 -0.0017925328 0.010180855 -9.2889822 0 71900 -9.2889822 -9.2889822 -0.00020690313 0.00037157465 -0.00053819752 -0.00045408651 -9.2889822 0 72000 -9.2889822 -9.2889822 -1.1588472e-05 -5.2109813e-05 2.4823818e-05 -7.4794205e-06 -9.2889822 0 72100 -9.2889822 -9.2889822 1.9371608e-05 2.425088e-05 9.1760462e-06 2.4687899e-05 -9.2889822 0 72137 -9.2889822 -9.2889822 -5.3232158e-06 -6.1968972e-06 -1.1391408e-05 1.6186573e-06 -9.2889822 0 Loop time of 1.29672 on 1 procs for 588 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2889815432 -9.2889822326 -9.2889822326 Force two-norm initial, final = 0.00327606 3.52432e-08 Force max component initial, final = 0.002899 3.01505e-08 Final line search alpha, max atom move = 1 3.01505e-08 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 1.16 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.04872 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72137 -9.2892183 -9.2892183 -0.45910355 0.3113464 -0.48429925 -1.2043578 -9.2892183 0 72200 -9.2892191 -9.2892191 0.075577945 0.11879195 0.034604799 0.073337086 -9.2892191 0 72300 -9.2892191 -9.2892191 2.82105e-05 6.7656748e-05 -0.00033084811 0.00034782286 -9.2892191 0 72352 -9.2892191 -9.2892191 1.2024975e-07 -3.3282073e-07 3.4051017e-06 -2.7115318e-06 -9.2892191 0 Loop time of 0.438237 on 1 procs for 215 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28921828003 -9.28921911452 -9.28921911452 Force two-norm initial, final = 0.00360528 1.99172e-08 Force max component initial, final = 0.00318766 9.01239e-09 Final line search alpha, max atom move = 1 9.01239e-09 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41499 | 0.41499 | 0.41499 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005465 | 0.005465 | 0.005465 | 0.0 | 1.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05 Other | | 0.01755 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72352 -9.2894756 -9.2894756 -0.499592 0.34233867 -0.52936161 -1.3117531 -9.2894756 0 72400 -9.2894766 -9.2894766 -0.018834486 -0.016849831 -0.017386612 -0.022267015 -9.2894766 0 72500 -9.2894766 -9.2894766 0.00092490024 -4.5109233e-05 0.0016320285 0.0011877814 -9.2894766 0 72540 -9.2894766 -9.2894766 -1.5572506e-05 0.00017892956 -0.0001069162 -0.00011873088 -9.2894766 0 Loop time of 0.378034 on 1 procs for 188 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 = -9.28947563659 -9.28947662775 -9.28947662775 Force two-norm initial, final = 0.00393051 6.36453e-07 Force max component initial, final = 0.00347185 4.73566e-07 Final line search alpha, max atom move = 1 4.73566e-07 Iterations, force evaluations = 188 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35817 | 0.35817 | 0.35817 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047388 | 0.0047388 | 0.0047388 | 0.0 | 1.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Other | | 0.01492 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72540 -9.2897533 -9.2897533 -0.53940119 0.37373176 -0.57456678 -1.4173685 -9.2897533 0 72600 -9.2897545 -9.2897545 0.0042201768 0.11937424 -0.041890324 -0.064823387 -9.2897545 0 72636 -9.2897545 -9.2897545 -3.7885932e-05 0.0002078528 0.00017457054 -0.00049608114 -9.2897545 0 Loop time of 0.185007 on 1 procs for 96 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 = -9.28975331111 -9.28975446957 -9.28975446957 Force two-norm initial, final = 0.00425177 2.23765e-06 Force max component initial, final = 0.00375132 1.31297e-06 Final line search alpha, max atom move = 1 1.31297e-06 Iterations, force evaluations = 96 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1753 | 0.1753 | 0.1753 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 1.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.05 Other | | 0.007287 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72636 -9.290051 -9.290051 -0.57843211 0.40522218 -0.61938844 -1.5211301 -9.290051 0 72700 -9.2900523 -9.2900523 -0.014854259 -0.046156349 -0.0031495484 0.0047431202 -9.2900523 0 72800 -9.2900523 -9.2900523 -0.0005877589 0.00039541391 0.00086551759 -0.0030242082 -9.2900523 0 72900 -9.2900523 -9.2900523 -6.2822725e-05 -0.0011962554 -0.0001232088 0.001130996 -9.2900523 0 72956 -9.2900523 -9.2900523 0.00017058968 0.00013096758 0.00015704672 0.00022375473 -9.2900523 0 Loop time of 0.624478 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29005096007 -9.29005229658 -9.29005229658 Force two-norm initial, final = 0.00456812 1.01327e-06 Force max component initial, final = 0.00402586 5.92196e-07 Final line search alpha, max atom move = 1 5.92196e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59138 | 0.59138 | 0.59138 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078976 | 0.0078976 | 0.0078976 | 0.0 | 1.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Other | | 0.02481 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72956 -9.2903682 -9.2903682 -0.61636224 0.43687943 -0.66451211 -1.621454 -9.2903682 0 73000 -9.2903697 -9.2903697 -0.099842469 -0.15535424 -0.038940888 -0.10523228 -9.2903697 0 73100 -9.2903697 -9.2903697 -0.0002338811 0.00090463375 -0.0010745138 -0.00053176323 -9.2903697 0 73136 -9.2903697 -9.2903697 2.7683333e-05 1.3824446e-05 3.0140527e-05 3.9085026e-05 -9.2903697 0 Loop time of 0.377181 on 1 procs for 180 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29036819886 -9.29036972063 -9.29036972063 Force two-norm initial, final = 0.00487676 1.45379e-07 Force max component initial, final = 0.00429128 1.03441e-07 Final line search alpha, max atom move = 1 1.03441e-07 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35729 | 0.35729 | 0.35729 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046306 | 0.0046306 | 0.0046306 | 0.0 | 1.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.04 Other | | 0.01506 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73136 -9.2907073 -9.2907073 -1.2809503 0.12360871 -1.400705 -2.5657545 -9.2907073 0 73200 -9.2907099 -9.2907099 -0.063043806 -0.15214772 -0.12624741 0.08926371 -9.2907099 0 73300 -9.2907101 -9.2907101 0.10602456 0.10717029 0.046842357 0.16406104 -9.2907101 0 73400 -9.2907101 -9.2907101 -0.00026320535 -0.0042778082 0.011945418 -0.0084572261 -9.2907101 0 73500 -9.2907101 -9.2907101 0.00051232064 0.00010198833 0.00049623576 0.00093873784 -9.2907101 0 73600 -9.2907101 -9.2907101 0.00074126253 -0.000693972 0.00070725007 0.0022105095 -9.2907101 0 73700 -9.2907101 -9.2907101 0.00015678211 -0.00059539732 9.9978834e-05 0.00096576482 -9.2907101 0 73781 -9.2907101 -9.2907101 0.00012987299 -0.00043377868 9.7879202e-05 0.00072551844 -9.2907101 0 Loop time of 1.3536 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29070733177 -9.29071012797 -9.29071012797 Force two-norm initial, final = 0.00783198 2.25686e-06 Force max component initial, final = 0.00679028 1.92008e-06 Final line search alpha, max atom move = 1 1.92008e-06 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 94.64 Neigh | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.08 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 1.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.05382 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73781 -9.2910694 -9.2910694 -0.69505498 0.50306277 -0.7622852 -1.8259425 -9.2910694 0 73800 -9.2910711 -9.2910711 -0.029727204 -0.007922695 -0.0017154235 -0.079543494 -9.2910711 0 73900 -9.2910713 -9.2910713 -0.0013986178 -0.00085068769 -0.0014137659 -0.0019313999 -9.2910713 0 74000 -9.2910713 -9.2910713 -2.8588267e-05 -3.2394947e-05 -1.8420474e-05 -3.494938e-05 -9.2910713 0 74100 -9.2910713 -9.2910713 -1.4154635e-06 -8.9863409e-07 -1.8620264e-06 -1.4857301e-06 -9.2910713 0 74136 -9.2910713 -9.2910713 2.4506756e-10 1.6098123e-08 -1.0587662e-08 -4.7752581e-09 -9.2910713 0 Loop time of 0.728584 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 = -9.29106936521 -9.29107129046 -9.29107129046 Force two-norm initial, final = 0.00551165 1.56656e-09 Force max component initial, final = 0.00483214 3.15084e-10 Final line search alpha, max atom move = 0.5 1.57542e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69008 | 0.69008 | 0.69008 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009099 | 0.009099 | 0.009099 | 0.0 | 1.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.05 Other | | 0.02899 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74136 -9.2914488 -9.2914488 -0.10518496 1.2658055 -0.5019523 -1.0794081 -9.2914488 0 74200 -9.2914506 -9.2914506 0.028228886 -0.061784236 0.015203217 0.13126768 -9.2914506 0 74300 -9.2914506 -9.2914506 -0.014222183 -0.013772348 -0.020128488 -0.0087657139 -9.2914506 0 74400 -9.2914507 -9.2914507 -0.00025588627 0.0009561135 0.0015386615 -0.0032624338 -9.2914507 0 74497 -9.2914507 -9.2914507 4.4409233e-06 4.4991068e-06 2.681056e-06 6.1426072e-06 -9.2914507 0 Loop time of 0.780667 on 1 procs for 361 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 = -9.29144882995 -9.29145065076 -9.29145065076 Force two-norm initial, final = 0.004715 1.41032e-07 Force max component initial, final = 0.00334972 3.32032e-08 Final line search alpha, max atom move = 0.5 1.66016e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73951 | 0.73951 | 0.73951 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094638 | 0.0094638 | 0.0094638 | 0.0 | 1.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.05 Other | | 0.03125 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74497 -9.2918518 -9.2918518 -0.14358498 1.2970858 -0.55011375 -1.177727 -9.2918518 0 74500 -9.291852 -9.291852 0.27920591 -0.013961931 1.3380081 -0.48642841 -9.291852 0 74600 -9.2918534 -9.2918534 0.03321631 0.028905661 0.036934579 0.033808691 -9.2918534 0 74700 -9.2918534 -9.2918534 0.00097566192 0.0013403736 0.00068192211 0.00090469006 -9.2918534 0 74716 -9.2918534 -9.2918534 0.00041192244 0.0021555828 0.00033201699 -0.0012518325 -9.2918534 0 Loop time of 0.456321 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 = -9.29185182057 -9.29185340209 -9.29185340209 Force two-norm initial, final = 0.00498154 7.08829e-06 Force max component initial, final = 0.0034324 5.70402e-06 Final line search alpha, max atom move = 1 5.70402e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057473 | 0.0057473 | 0.0057473 | 0.0 | 1.26 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.04 Other | | 0.01813 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74716 -9.2922708 -9.2922708 -0.79937651 0.60048016 -0.89845752 -2.1001522 -9.2922708 0 74800 -9.2922733 -9.2922733 0.11700016 0.1453551 0.084831045 0.12081432 -9.2922733 0 74900 -9.2922734 -9.2922734 -0.041047754 -0.018987537 -0.02553646 -0.078619264 -9.2922734 0 75000 -9.2922734 -9.2922734 0.00088237026 -0.0022003193 0.00010781702 0.0047396131 -9.2922734 0 75077 -9.2922734 -9.2922734 6.4615863e-06 5.5227532e-06 1.3969941e-05 -1.0793541e-07 -9.2922734 0 Loop time of 0.766031 on 1 procs for 361 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29227083821 -9.29227338326 -9.29227338326 Force two-norm initial, final = 0.00637392 5.30639e-07 Force max component initial, final = 0.00555748 1.04438e-07 Final line search alpha, max atom move = 0.5 5.22191e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71149 | 0.71149 | 0.71149 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008898 | 0.008898 | 0.008898 | 0.0 | 1.16 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.04 Other | | 0.04524 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75077 -9.2927067 -9.2927067 -0.83039304 0.63215447 -0.94348703 -2.1798466 -9.2927067 0 75100 -9.292709 -9.292709 -0.042093972 0.22113566 0.10094916 -0.44836674 -9.292709 0 75200 -9.2927094 -9.2927094 -0.061344919 -0.12073764 -0.14670727 0.083410158 -9.2927094 0 75300 -9.2927094 -9.2927094 0.015743136 0.018225303 0.020646198 0.0083579056 -9.2927094 0 75400 -9.2927094 -9.2927094 -0.0022620826 -0.00095736495 -0.0018129274 -0.0040159555 -9.2927094 0 75500 -9.2927094 -9.2927094 3.9028606e-06 7.6971899e-05 -3.6758437e-05 -2.8504879e-05 -9.2927094 0 75600 -9.2927094 -9.2927094 -1.6876913e-05 3.6587611e-05 -9.2698268e-05 5.4799175e-06 -9.2927094 0 75616 -9.2927094 -9.2927094 5.7810462e-07 1.2403519e-06 7.252801e-08 4.2143398e-07 -9.2927094 0 Loop time of 1.40778 on 1 procs for 539 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29270668008 -9.29270943617 -9.29270943617 Force two-norm initial, final = 0.00663289 4.69466e-09 Force max component initial, final = 0.0057682 3.28201e-09 Final line search alpha, max atom move = 1 3.28201e-09 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 95.77 Neigh | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 0.99 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.04425 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75616 -9.2931578 -9.2931578 -0.85928898 0.66639204 -0.98802967 -2.2562293 -9.2931578 0 75700 -9.2931606 -9.2931606 0.15081615 0.12064913 0.062631726 0.26916758 -9.2931606 0 75800 -9.2931607 -9.2931607 -0.009137111 0.033697122 -0.0027922805 -0.058316174 -9.2931607 0 75900 -9.2931607 -9.2931607 -0.0021146854 -0.0025913585 -0.0040864308 0.00033373307 -9.2931607 0 76000 -9.2931607 -9.2931607 -7.6476689e-05 0.0010829221 0.00017055276 -0.0014829049 -9.2931607 0 76087 -9.2931607 -9.2931607 -2.9150443e-06 -7.8289043e-07 2.2892333e-06 -1.0251476e-05 -9.2931607 0 Loop time of 1.59527 on 1 procs for 471 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 = -9.29315776313 -9.29316072357 -9.29316072357 Force two-norm initial, final = 0.006885 2.79756e-08 Force max component initial, final = 0.00597013 2.71262e-08 Final line search alpha, max atom move = 1 2.71262e-08 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 95.32 Neigh | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.07 Comm | 0.013789 | 0.013789 | 0.013789 | 0.0 | 0.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.03 Other | | 0.05913 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76087 -9.2936232 -9.2936232 -0.88629271 0.70106037 -1.0323155 -2.327623 -9.2936232 0 76100 -9.2936257 -9.2936257 -0.2423273 -0.18048993 -0.28983173 -0.25666025 -9.2936257 0 76200 -9.2936262 -9.2936262 0.017513352 0.010972697 -0.018908715 0.060476075 -9.2936262 0 76300 -9.2936263 -9.2936263 0.0008257333 0.0057352019 0.0018733041 -0.0051313061 -9.2936263 0 76400 -9.2936263 -9.2936263 -0.0010314461 -0.0015548754 -0.0016916857 0.00015222265 -9.2936263 0 76500 -9.2936263 -9.2936263 5.9298337e-05 -7.7801532e-05 4.6813078e-05 0.00020888346 -9.2936263 0 76600 -9.2936263 -9.2936263 -1.7801817e-07 1.1754992e-06 -8.4044549e-07 -8.6910821e-07 -9.2936263 0 76618 -9.2936263 -9.2936263 -1.1538377e-08 -1.2632024e-07 -1.3503426e-07 2.2673936e-07 -9.2936263 0 Loop time of 1.33544 on 1 procs for 531 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 = -9.29362316038 -9.29362631868 -9.29362631868 Force two-norm initial, final = 0.0071254 8.19658e-10 Force max component initial, final = 0.00615885 5.99952e-10 Final line search alpha, max atom move = 1 5.99952e-10 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 95.15 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.09 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 1.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.04 Other | | 0.04761 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76618 -9.2941018 -9.2941018 -0.91122222 0.73617163 -1.0763034 -2.3935349 -9.2941018 0 76700 -9.2941051 -9.2941051 -0.024306333 -0.014621154 0.02681848 -0.085116324 -9.2941051 0 76800 -9.2941052 -9.2941052 -0.022530928 -0.033478457 -0.029498429 -0.0046158991 -9.2941052 0 76900 -9.2941052 -9.2941052 0.00088410625 0.00030557002 -0.0022540283 0.004600777 -9.2941052 0 77000 -9.2941052 -9.2941052 -1.748258e-06 -8.4774515e-05 -1.5977675e-05 9.5507416e-05 -9.2941052 0 77012 -9.2941052 -9.2941052 0.0004920695 0.00037719882 0.00031411037 0.00078489933 -9.2941052 0 Loop time of 0.906128 on 1 procs for 394 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29410184987 -9.2941051979 -9.2941051979 Force two-norm initial, final = 0.00735292 2.45237e-06 Force max component initial, final = 0.00633305 2.07678e-06 Final line search alpha, max atom move = 1 2.07678e-06 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84837 | 0.84837 | 0.84837 | 0.0 | 93.63 Neigh | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.12 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 1.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.04 Other | | 0.04535 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77012 -9.2945927 -9.2945927 -0.93340535 0.77211023 -1.1196038 -2.4527225 -9.2945927 0 77100 -9.2945961 -9.2945961 0.043627314 -0.021614253 0.048204361 0.10429183 -9.2945961 0 77200 -9.2945962 -9.2945962 0.076709828 0.081722217 0.13335305 0.015054215 -9.2945962 0 77300 -9.2945962 -9.2945962 -0.00029302505 0.00068098689 -0.00033949295 -0.0012205691 -9.2945962 0 77400 -9.2945962 -9.2945962 -0.00010802737 -8.3914102e-05 -0.00014708604 -9.3081976e-05 -9.2945962 0 77500 -9.2945962 -9.2945962 -6.0929831e-07 1.3346719e-07 -5.6719079e-07 -1.3941713e-06 -9.2945962 0 77600 -9.2945962 -9.2945962 2.1316092e-08 2.1877571e-08 4.8446517e-08 -6.3758141e-09 -9.2945962 0 77625 -9.2945962 -9.2945962 -3.8476695e-09 -2.8059384e-09 -7.6576107e-10 -7.9713089e-09 -9.2945962 0 Loop time of 1.57875 on 1 procs for 613 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29459270602 -9.29459623308 -9.29459623308 Force two-norm initial, final = 0.00756469 2.54802e-11 Force max component initial, final = 0.00648944 2.10907e-11 Final line search alpha, max atom move = 1 2.10907e-11 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 95.15 Neigh | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.07 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 1.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.04 Other | | 0.05648 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77625 -9.2950945 -9.2950945 -0.95411337 0.80775267 -1.163085 -2.5070078 -9.2950945 0 77700 -9.295098 -9.295098 -0.020803234 0.042295413 0.003737214 -0.10844233 -9.295098 0 77800 -9.2950982 -9.2950982 -0.10238642 -0.11285898 -0.051980585 -0.14231969 -9.2950982 0 77900 -9.2950982 -9.2950982 -0.0017254982 -0.0021693411 -0.0026354202 -0.00037173315 -9.2950982 0 78000 -9.2950982 -9.2950982 -7.0290057e-05 -9.8767654e-05 -9.3528849e-05 -1.8573667e-05 -9.2950982 0 78100 -9.2950982 -9.2950982 -3.9923351e-08 4.8659027e-07 4.4506669e-07 -1.051427e-06 -9.2950982 0 78200 -9.2950982 -9.2950982 3.1883352e-07 8.1759057e-08 -1.0184579e-07 9.7658728e-07 -9.2950982 0 78300 -9.2950982 -9.2950982 -5.5056964e-08 -3.6163397e-08 -3.4918225e-08 -9.4089268e-08 -9.2950982 0 78359 -9.2950982 -9.2950982 -2.3880592e-09 -1.2330514e-10 -2.0552207e-09 -4.9856518e-09 -9.2950982 0 Loop time of 1.67905 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29509449117 -9.29509818351 -9.29509818351 Force two-norm initial, final = 0.007765 1.5059e-11 Force max component initial, final = 0.00663284 1.31907e-11 Final line search alpha, max atom move = 1 1.31907e-11 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5901 | 1.5901 | 1.5901 | 0.0 | 94.70 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.07 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 1.21 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.04 Other | | 0.06664 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78359 -9.2956058 -9.2956058 -0.97165384 0.84423408 -1.2057171 -2.5534785 -9.2956058 0 78400 -9.2956093 -9.2956093 0.11712163 0.19213283 0.1116625 0.047569579 -9.2956093 0 78500 -9.2956096 -9.2956096 0.059991795 0.063224017 0.10384394 0.012907426 -9.2956096 0 78600 -9.2956097 -9.2956097 0.01184367 0.020538237 0.010659322 0.004333449 -9.2956097 0 78700 -9.2956097 -9.2956097 0.00059460538 0.00060757838 0.0010365904 0.00013964739 -9.2956097 0 78722 -9.2956097 -9.2956097 -1.5129667e-07 1.2477515e-05 2.4339732e-06 -1.5365378e-05 -9.2956097 0 Loop time of 0.994663 on 1 procs for 363 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29560584661 -9.29560968779 -9.29560968779 Force two-norm initial, final = 0.0079471 5.94306e-07 Force max component initial, final = 0.00675555 1.07325e-07 Final line search alpha, max atom move = 0.5 5.36627e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95128 | 0.95128 | 0.95128 | 0.0 | 95.64 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.08 Comm | 0.0099113 | 0.0099113 | 0.0099113 | 0.0 | 1.00 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.04 Other | | 0.03229 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78722 -9.2961253 -9.2961253 -0.98629435 0.88119378 -1.2477214 -2.5923554 -9.2961253 0 78800 -9.2961291 -9.2961291 0.075967392 0.070477896 0.098980406 0.058443873 -9.2961291 0 78900 -9.2961292 -9.2961292 0.055047311 0.035654555 0.021352862 0.10813452 -9.2961292 0 79000 -9.2961293 -9.2961293 0.0012106858 -0.0038244335 -0.0020929766 0.0095494674 -9.2961293 0 79100 -9.2961293 -9.2961293 -0.00056540252 9.6148795e-05 -0.00062132624 -0.0011710301 -9.2961293 0 79140 -9.2961293 -9.2961293 -7.079691e-05 0.00018727204 -0.00025922606 -0.00014043671 -9.2961293 0 Loop time of 1.3448 on 1 procs for 418 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 = -9.29612528774 -9.29612925555 -9.29612925555 Force two-norm initial, final = 0.00811162 9.27144e-07 Force max component initial, final = 0.00685817 6.85776e-07 Final line search alpha, max atom move = 1 6.85776e-07 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 95.43 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 0.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.03 Other | | 0.04887 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79140 -9.2966512 -9.2966512 -0.99784811 0.9187614 -1.2892357 -2.62307 -9.2966512 0 79200 -9.296655 -9.296655 0.10273877 0.34642591 0.17422116 -0.21243076 -9.296655 0 79300 -9.2966552 -9.2966552 -0.024063557 0.016758476 0.0073760807 -0.096325228 -9.2966552 0 79400 -9.2966553 -9.2966553 -0.0014952876 -0.0015135379 -0.00086695922 -0.0021053657 -9.2966553 0 79500 -9.2966553 -9.2966553 4.3238203e-08 -2.0121304e-05 2.0910172e-05 -6.5915322e-07 -9.2966553 0 79502 -9.2966553 -9.2966553 -1.054056e-07 5.3987757e-05 -5.6948124e-05 2.6441507e-06 -9.2966553 0 Loop time of 0.881078 on 1 procs for 362 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29665118198 -9.29665525911 -9.29665525911 Force two-norm initial, final = 0.00825768 2.42917e-07 Force max component initial, final = 0.00693917 1.5065e-07 Final line search alpha, max atom move = 0.5 7.53248e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83853 | 0.83853 | 0.83853 | 0.0 | 95.17 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.13 Comm | 0.0097301 | 0.0097301 | 0.0097301 | 0.0 | 1.10 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.03127 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79502 -9.2971854 -9.2971854 -1.3213381 0.43011874 -1.3294309 -3.0647022 -9.2971854 0 79600 -9.2971902 -9.2971902 -0.016711935 0.034631506 -0.02720728 -0.057560029 -9.2971902 0 79700 -9.2971902 -9.2971902 0.00013009956 -0.0045909053 -0.00059760126 0.0055788053 -9.2971902 0 79800 -9.2971903 -9.2971903 -0.00047916179 -0.0047454022 0.0064967852 -0.0031888684 -9.2971903 0 79900 -9.2971903 -9.2971903 -0.00011772081 -0.00012218291 -0.00018846892 -4.2510593e-05 -9.2971903 0 79969 -9.2971903 -9.2971903 -1.6413325e-05 1.2693631e-05 -3.6096977e-05 -2.5836629e-05 -9.2971903 0 Loop time of 1.11188 on 1 procs for 467 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29718540133 -9.29719025712 -9.29719025712 Force two-norm initial, final = 0.00906394 1.27685e-07 Force max component initial, final = 0.00810719 9.54854e-08 Final line search alpha, max atom move = 1 9.54854e-08 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 93.97 Neigh | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.10 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 1.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.05323 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79969 -9.2977245 -9.2977245 -1.014705 0.99200702 -1.3706377 -2.6654844 -9.2977245 0 80000 -9.2977281 -9.2977281 -0.19323121 0.063123882 -0.097993053 -0.54482447 -9.2977281 0 80100 -9.2977286 -9.2977286 0.10942145 0.16118095 0.1985566 -0.031473192 -9.2977286 0 80200 -9.2977287 -9.2977287 0.031359565 -0.010515706 0.022500647 0.082093752 -9.2977287 0 80300 -9.2977287 -9.2977287 -0.0029849786 -0.003444763 -0.0048508865 -0.00065928616 -9.2977287 0 80367 -9.2977287 -9.2977287 -3.5183689e-05 0.0001035725 8.6863901e-05 -0.00029598747 -9.2977287 0 Loop time of 0.871999 on 1 procs for 398 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29772447839 -9.29772870331 -9.29772870331 Force two-norm initial, final = 0.00850465 8.70261e-07 Force max component initial, final = 0.00705079 7.82959e-07 Final line search alpha, max atom move = 1 7.82959e-07 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8265 | 0.8265 | 0.8265 | 0.0 | 94.78 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.11 Comm | 0.010474 | 0.010474 | 0.010474 | 0.0 | 1.20 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.04 Other | | 0.03365 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80367 -9.2982636 -9.2982636 -1.0152389 1.0307909 -1.4088608 -2.6676467 -9.2982636 0 80400 -9.2982673 -9.2982673 0.17365277 0.037309167 -0.00048975829 0.48413889 -9.2982673 0 80500 -9.2982678 -9.2982678 -0.014862758 -0.056760336 -0.04104647 0.053218532 -9.2982678 0 80600 -9.2982679 -9.2982679 -0.067254368 -0.066717611 -0.081937206 -0.053108286 -9.2982679 0 80700 -9.2982679 -9.2982679 -0.0014323787 -0.00069808738 0.0013394584 -0.0049385071 -9.2982679 0 80742 -9.2982679 -9.2982679 -5.2839333e-05 -9.1346224e-05 -0.00014963762 8.2465848e-05 -9.2982679 0 Loop time of 0.847408 on 1 procs for 375 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29826362018 -9.2982678657 -9.2982678657 Force two-norm initial, final = 0.00858529 8.91346e-07 Force max component initial, final = 0.00705626 3.95803e-07 Final line search alpha, max atom move = 0.5 1.97901e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80574 | 0.80574 | 0.80574 | 0.0 | 95.08 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Comm | 0.00963 | 0.00963 | 0.00963 | 0.0 | 1.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.04 Other | | 0.03086 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80742 -9.2988013 -9.2988013 -1.0115279 1.0696534 -1.4461559 -2.6580812 -9.2988013 0 80800 -9.2988052 -9.2988052 -0.23526919 -0.44467525 -0.27185785 0.010725518 -9.2988052 0 80900 -9.2988054 -9.2988054 -0.077553518 -0.073880584 -0.098578749 -0.060201221 -9.2988054 0 81000 -9.2988055 -9.2988055 -0.0065207099 -0.0023424708 -0.0032052889 -0.01401437 -9.2988055 0 81100 -9.2988055 -9.2988055 1.6375933e-05 0.00022287757 0.00022532642 -0.00039907618 -9.2988055 0 81200 -9.2988055 -9.2988055 8.8601764e-07 -4.1577841e-07 6.0004567e-07 2.4737856e-06 -9.2988055 0 81300 -9.2988055 -9.2988055 1.8104006e-06 2.8742786e-06 7.9224323e-07 1.76468e-06 -9.2988055 0 81400 -9.2988055 -9.2988055 4.7796396e-08 2.6496333e-08 1.2573517e-07 -8.8423146e-09 -9.2988055 0 81454 -9.2988055 -9.2988055 1.6234279e-10 1.3718433e-10 5.1081837e-11 2.9876221e-10 -9.2988055 0 Loop time of 1.62175 on 1 procs for 712 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.29880126004 -9.29880548931 -9.29880548931 Force two-norm initial, final = 0.00864006 1.64703e-12 Force max component initial, final = 0.0070307 7.90242e-13 Final line search alpha, max atom move = 1 7.90242e-13 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5403 | 1.5403 | 1.5403 | 0.0 | 94.98 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.07 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 1.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.06073 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81454 -9.299335 -9.299335 -1.0031881 1.1090998 -1.4815821 -2.6370821 -9.299335 0 81500 -9.2993387 -9.2993387 -0.11874048 -0.045225114 -0.088771846 -0.22222449 -9.2993387 0 81600 -9.2993391 -9.2993391 -0.085496302 -0.088570067 -0.059752347 -0.10816649 -9.2993391 0 81700 -9.2993391 -9.2993391 -0.035167734 -0.026937836 -0.040099216 -0.038466149 -9.2993391 0 81800 -9.2993391 -9.2993391 -0.0021955395 -0.0026725316 -0.0018904862 -0.0020236008 -9.2993391 0 81892 -9.2993391 -9.2993391 -2.8431383e-06 -3.1353251e-05 3.8925837e-05 -1.6102e-05 -9.2993391 0 Loop time of 1.08677 on 1 procs for 438 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29933496457 -9.2993391471 -9.2993391471 Force two-norm initial, final = 0.00866946 3.63757e-07 Force max component initial, final = 0.00697491 1.02955e-07 Final line search alpha, max atom move = 0.5 5.14774e-08 Iterations, force evaluations = 438 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 94.25 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.07 Comm | 0.011503 | 0.011503 | 0.011503 | 0.0 | 1.06 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.04 Other | | 0.04974 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81892 -9.2998621 -9.2998621 -0.99006138 1.1486846 -1.515487 -2.6033817 -9.2998621 0 81900 -9.299865 -9.299865 0.12958424 0.32407506 0.31364485 -0.24896717 -9.299865 0 82000 -9.2998661 -9.2998661 -0.0097156819 0.011442504 0.046510726 -0.087100276 -9.2998661 0 82100 -9.2998662 -9.2998662 -0.069451006 -0.021860909 -0.058215827 -0.12827628 -9.2998662 0 82200 -9.2998662 -9.2998662 -0.0024160637 -0.0027522668 -0.0022592831 -0.0022366412 -9.2998662 0 82280 -9.2998662 -9.2998662 -1.5507749e-06 -1.4610831e-05 -7.594096e-05 8.5899466e-05 -9.2998662 0 Loop time of 1.40719 on 1 procs for 388 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.29986214466 -9.29986623632 -9.29986623632 Force two-norm initial, final = 0.00867156 4.25061e-07 Force max component initial, final = 0.00688553 2.27192e-07 Final line search alpha, max atom move = 0.5 1.13596e-07 Iterations, force evaluations = 388 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3348 | 1.3348 | 1.3348 | 0.0 | 94.86 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 0.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.03 Other | | 0.06046 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82280 -9.30038 -9.30038 -0.97176486 1.1884839 -1.5476926 -2.5560859 -9.30038 0 82300 -9.3003833 -9.3003833 -0.24109469 -0.25092363 -0.17678966 -0.29557079 -9.3003833 0 82400 -9.3003839 -9.3003839 0.077381211 0.16153114 0.10922392 -0.038611424 -9.3003839 0 82500 -9.300384 -9.300384 -0.014520661 -0.028777216 -0.024486086 0.0097013184 -9.300384 0 82600 -9.300384 -9.300384 0.0016683835 0.0025155326 0.0027193713 -0.00022975329 -9.300384 0 82700 -9.300384 -9.300384 -0.0012081899 -0.0015420506 -0.0015919405 -0.0004905785 -9.300384 0 82800 -9.300384 -9.300384 1.2035472e-07 -8.6891995e-07 -8.4862011e-07 2.0786042e-06 -9.300384 0 82867 -9.300384 -9.300384 4.2767548e-07 -1.7946846e-07 -5.6675007e-09 1.4681624e-06 -9.300384 0 Loop time of 1.33891 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30038001253 -9.30038397679 -9.30038397679 Force two-norm initial, final = 0.00864532 4.28346e-09 Force max component initial, final = 0.0067602 3.88296e-09 Final line search alpha, max atom move = 1 3.88296e-09 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2678 | 1.2678 | 1.2678 | 0.0 | 94.69 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.08 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 1.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.05293 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82867 -9.3008856 -9.3008856 -0.94799912 1.2283591 -1.5776522 -2.4947043 -9.3008856 0 82900 -9.3008892 -9.3008892 0.12639521 0.34530814 0.29216009 -0.2582826 -9.3008892 0 83000 -9.3008894 -9.3008894 -0.016940048 -0.0160264 -0.0081187853 -0.026674959 -9.3008894 0 83100 -9.3008894 -9.3008894 2.2614053e-05 -3.1599877e-05 -0.00011261062 0.00021205265 -9.3008894 0 83200 -9.3008894 -9.3008894 4.2697179e-06 1.6775303e-05 3.8454415e-05 -4.2420564e-05 -9.3008894 0 83232 -9.3008894 -9.3008894 1.7962794e-08 -4.0778593e-06 3.5108094e-06 6.2093829e-07 -9.3008894 0 Loop time of 0.769327 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 = -9.30088561345 -9.30088941145 -9.30088941145 Force two-norm initial, final = 0.00859001 1.67613e-08 Force max component initial, final = 0.00659764 1.07838e-08 Final line search alpha, max atom move = 0.5 5.39191e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72776 | 0.72776 | 0.72776 | 0.0 | 94.60 Neigh | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.14 Comm | 0.0094631 | 0.0094631 | 0.0094631 | 0.0 | 1.23 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.03056 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83232 -9.3013758 -9.3013758 -0.91847257 1.2681929 -1.6054221 -2.4181885 -9.3013758 0 83300 -9.3013793 -9.3013793 -0.17633701 -0.22172645 -0.23248396 -0.07480061 -9.3013793 0 83400 -9.3013794 -9.3013794 -0.00055371483 -0.012373361 -0.0060835431 0.01679576 -9.3013794 0 83500 -9.3013794 -9.3013794 0.00078240529 0.00019940005 0.00067211051 0.0014757053 -9.3013794 0 83600 -9.3013794 -9.3013794 7.3411573e-06 -1.5622766e-05 -1.493052e-05 5.2576758e-05 -9.3013794 0 83700 -9.3013794 -9.3013794 -2.6555039e-06 -1.6936094e-06 -2.2839361e-06 -3.9889661e-06 -9.3013794 0 83743 -9.3013794 -9.3013794 -5.0760639e-07 -9.841819e-08 7.8356211e-08 -1.5027572e-06 -9.3013794 0 Loop time of 1.1334 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30137581956 -9.30137940992 -9.30137940992 Force two-norm initial, final = 0.00850497 4.15431e-09 Force max component initial, final = 0.00639507 3.97418e-09 Final line search alpha, max atom move = 1 3.97418e-09 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 94.71 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 1.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.04476 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83743 -9.3018473 -9.3018473 -0.88289134 1.3078786 -1.6307055 -2.3258472 -9.3018473 0 83800 -9.3018506 -9.3018506 0.014522065 0.0374934 0.010135807 -0.0040630112 -9.3018506 0 83900 -9.3018507 -9.3018507 -0.0003481709 -0.00052211245 -0.0003990902 -0.00012331005 -9.3018507 0 83910 -9.3018507 -9.3018507 4.601348e-05 -7.4301699e-05 -6.104594e-05 0.00027338808 -9.3018507 0 Loop time of 0.349393 on 1 procs for 167 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 = -9.30184733041 -9.30185067521 -9.30185067521 Force two-norm initial, final = 0.00839023 9.0921e-07 Force max component initial, final = 0.00615067 7.22977e-07 Final line search alpha, max atom move = 1 7.22977e-07 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33025 | 0.33025 | 0.33025 | 0.0 | 94.52 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.22 Comm | 0.0043643 | 0.0043643 | 0.0043643 | 0.0 | 1.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.05 Other | | 0.01383 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83910 -9.3022967 -9.3022967 -0.84093935 1.3471838 -1.6533243 -2.2166775 -9.3022967 0 84000 -9.3022997 -9.3022997 -0.0040652841 -0.0067051076 -0.0054839084 -6.8364107e-06 -9.3022997 0 84100 -9.3022998 -9.3022998 -0.0015572144 -0.0011485127 -0.0023138138 -0.0012093169 -9.3022998 0 84155 -9.3022998 -9.3022998 -1.1631118e-05 8.1669766e-05 -4.8795666e-05 -6.7767454e-05 -9.3022998 0 Loop time of 0.529664 on 1 procs for 245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.30229669086 -9.3022997544 -9.3022997544 Force two-norm initial, final = 0.00824579 5.78286e-07 Force max component initial, final = 0.00586179 2.15953e-07 Final line search alpha, max atom move = 0.5 1.07977e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 94.59 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.14 Comm | 0.0065694 | 0.0065694 | 0.0065694 | 0.0 | 1.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.05 Other | | 0.02106 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84155 -9.3027203 -9.3027203 -0.79251927 1.3862394 -1.6729044 -2.0908928 -9.3027203 0 84200 -9.302723 -9.302723 -0.048237891 -0.065787105 -0.054677261 -0.024249307 -9.302723 0 84300 -9.3027231 -9.3027231 0.00055386855 0.0010354005 0.0015736855 -0.00094748026 -9.3027231 0 84400 -9.3027231 -9.3027231 -0.0001469118 -0.00018909713 -0.00020146263 -5.0175641e-05 -9.3027231 0 84500 -9.3027231 -9.3027231 3.4126112e-05 3.0185452e-05 4.7306143e-06 6.7462271e-05 -9.3027231 0 84515 -9.3027231 -9.3027231 1.1642575e-07 2.6645623e-05 -4.2383598e-05 1.6087252e-05 -9.3027231 0 Loop time of 0.806361 on 1 procs for 360 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 = -9.30272030053 -9.30272305362 -9.30272305362 Force two-norm initial, final = 0.00807494 1.52255e-07 Force max component initial, final = 0.005529 1.12077e-07 Final line search alpha, max atom move = 0.5 5.60383e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76423 | 0.76423 | 0.76423 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 1.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.04 Other | | 0.03191 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84515 -9.3031144 -9.3031144 -0.73724752 1.4244122 -1.6892925 -1.9468622 -9.3031144 0 84600 -9.3031168 -9.3031168 0.0088358354 0.02043333 0.02017671 -0.014102533 -9.3031168 0 84700 -9.3031169 -9.3031169 -0.001491315 -0.00022337405 -0.0015572305 -0.0026933404 -9.3031169 0 84733 -9.3031169 -9.3031169 -3.9858822e-05 0.00011984168 -0.00024487906 5.4609078e-06 -9.3031169 0 Loop time of 0.473322 on 1 procs for 218 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30311443915 -9.30311685786 -9.30311685786 Force two-norm initial, final = 0.00787758 7.27148e-07 Force max component initial, final = 0.005148 6.47528e-07 Final line search alpha, max atom move = 1 6.47528e-07 Iterations, force evaluations = 218 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44842 | 0.44842 | 0.44842 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057368 | 0.0057368 | 0.0057368 | 0.0 | 1.21 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Other | | 0.01891 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84733 -9.3034753 -9.3034753 -0.67507631 1.4618443 -1.7024615 -1.7846117 -9.3034753 0 84800 -9.3034773 -9.3034773 0.012761658 0.072736176 -0.00015794932 -0.034293253 -9.3034773 0 84900 -9.3034774 -9.3034774 0.0058459791 0.014406418 0.0035962377 -0.00046471883 -9.3034774 0 84967 -9.3034774 -9.3034774 -4.7195626e-05 2.4906683e-05 -4.7041291e-05 -0.00011945227 -9.3034774 0 Loop time of 0.539107 on 1 procs for 234 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 = -9.30347528794 -9.30347735597 -9.30347735597 Force two-norm initial, final = 0.00765925 4.55587e-07 Force max component initial, final = 0.00471885 3.15857e-07 Final line search alpha, max atom move = 1 3.15857e-07 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51095 | 0.51095 | 0.51095 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066442 | 0.0066442 | 0.0066442 | 0.0 | 1.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.05 Other | | 0.02122 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84967 -9.303799 -9.303799 -0.60580357 1.4979573 -1.7115797 -1.6037884 -9.303799 0 85000 -9.3038006 -9.3038006 -0.20307462 -0.045425114 -0.29466895 -0.26912981 -9.3038006 0 85100 -9.3038007 -9.3038007 -0.0032950492 0.0020905135 0.014855606 -0.026831267 -9.3038007 0 85200 -9.3038007 -9.3038007 0.00038145474 0.00035480156 0.00060003111 0.00018953154 -9.3038007 0 85300 -9.3038007 -9.3038007 2.6898222e-06 4.6556145e-06 -3.4971409e-06 6.910993e-06 -9.3038007 0 85309 -9.3038007 -9.3038007 -1.6789975e-07 2.6579617e-06 -1.599492e-06 -1.562169e-06 -9.3038007 0 Loop time of 0.767655 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30379896044 -9.30380067112 -9.30380067112 Force two-norm initial, final = 0.00742394 9.83712e-09 Force max component initial, final = 0.00452563 7.02753e-09 Final line search alpha, max atom move = 1 7.02753e-09 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7273 | 0.7273 | 0.7273 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095057 | 0.0095057 | 0.0095057 | 0.0 | 1.24 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.05 Other | | 0.03042 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85309 -9.3040837 -9.3040837 -0.8438705 0.69229375 -1.7169855 -1.5069198 -9.3040837 0 85400 -9.3040851 -9.3040851 0.08107388 0.10573213 0.040394505 0.097095004 -9.3040851 0 85500 -9.3040852 -9.3040852 -0.0021679316 -0.0062062194 -0.0050291649 0.0047315895 -9.3040852 0 85600 -9.3040852 -9.3040852 -0.00010040197 -0.00010908142 8.6662608e-05 -0.00027878709 -9.3040852 0 85664 -9.3040852 -9.3040852 -6.0676191e-10 7.1208064e-08 -8.627207e-08 1.3243721e-08 -9.3040852 0 Loop time of 0.75573 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 = -9.3040836997 -9.30408515864 -9.30408515864 Force two-norm initial, final = 0.00637871 1.86024e-08 Force max component initial, final = 0.00453983 4.191e-09 Final line search alpha, max atom move = 0.5 2.0955e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71558 | 0.71558 | 0.71558 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092988 | 0.0092988 | 0.0092988 | 0.0 | 1.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.05 Other | | 0.03046 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85664 -9.304327 -9.304327 -0.45004964 1.5562437 -1.7194259 -1.1869667 -9.304327 0 85700 -9.304328 -9.304328 -0.0083006641 0.0071011742 -0.014493833 -0.017509334 -9.304328 0 85800 -9.304328 -9.304328 0.0012493954 0.00013154125 0.00074510411 0.0028715408 -9.304328 0 85900 -9.304328 -9.304328 -1.1133456e-05 -3.961027e-05 2.3182933e-05 -1.697303e-05 -9.304328 0 86000 -9.304328 -9.304328 5.0999559e-07 2.1987869e-07 1.9078742e-07 1.1193207e-06 -9.304328 0 86017 -9.304328 -9.304328 1.3231099e-08 -6.6597624e-08 8.4457812e-08 2.1833107e-08 -9.304328 0 Loop time of 0.815044 on 1 procs for 353 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 = -9.30432695677 -9.30432798488 -9.30432798488 Force two-norm initial, final = 0.00692651 7.36745e-10 Force max component initial, final = 0.00454615 2.23312e-10 Final line search alpha, max atom move = 0.5 1.11656e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77244 | 0.77244 | 0.77244 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00984 | 0.00984 | 0.00984 | 0.0 | 1.21 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.04 Other | | 0.03234 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86017 -9.3045213 -9.3045213 -0.35951696 1.5872452 -1.7166188 -0.9491773 -9.3045213 0 86100 -9.304522 -9.304522 -0.0067950941 0.00069338053 0.022646366 -0.043725029 -9.304522 0 86200 -9.304522 -9.304522 0.012895726 0.023124733 0.027242296 -0.011679851 -9.304522 0 86300 -9.304522 -9.304522 0.0044122196 0.0050171754 0.0040435568 0.0041759265 -9.304522 0 86400 -9.304522 -9.304522 0.00042112783 0.002154018 0.0014664765 -0.0023571111 -9.304522 0 86500 -9.304522 -9.304522 1.2137057e-07 1.8220529e-07 3.5652187e-07 -1.7461545e-07 -9.304522 0 86504 -9.304522 -9.304522 3.7200865e-07 3.2003325e-07 6.800207e-08 7.2799062e-07 -9.304522 0 Loop time of 1.02163 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3045213159 -9.30452204509 -9.30452204509 Force two-norm initial, final = 0.00669684 2.14444e-09 Force max component initial, final = 0.00453866 1.92478e-09 Final line search alpha, max atom move = 1 1.92478e-09 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96787 | 0.96787 | 0.96787 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 1.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.04065 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86504 -9.3046631 -9.3046631 -0.26213927 1.6159227 -1.7094564 -0.69288405 -9.3046631 0 86600 -9.3046636 -9.3046636 -0.0020551598 -0.0045475711 -0.00041676646 -0.0012011417 -9.3046636 0 86700 -9.3046636 -9.3046636 -0.0010217042 0.00099484276 -0.0043521635 0.00029220827 -9.3046636 0 86744 -9.3046636 -9.3046636 -0.00026190344 -0.00039787863 -0.00061531161 0.00022747993 -9.3046636 0 Loop time of 0.558988 on 1 procs for 240 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 = -9.3046631304 -9.30466361138 -9.30466361138 Force two-norm initial, final = 0.00649748 2.09303e-06 Force max component initial, final = 0.00451967 1.62689e-06 Final line search alpha, max atom move = 1 1.62689e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52979 | 0.52979 | 0.52979 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067313 | 0.0067313 | 0.0067313 | 0.0 | 1.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.05 Other | | 0.02215 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86744 -9.3047488 -9.3047488 -0.15845556 1.6415461 -1.698465 -0.41844784 -9.3047488 0 86800 -9.3047491 -9.3047491 0.0028273456 0.0016686714 0.0045638549 0.0022495104 -9.3047491 0 86900 -9.3047491 -9.3047491 0.0019416763 0.0004188172 0.0023354157 0.0030707959 -9.3047491 0 87000 -9.3047491 -9.3047491 0.0031012073 0.008997819 -0.0013776156 0.0016834184 -9.3047491 0 87100 -9.3047491 -9.3047491 -0.0040293682 -0.0039672118 -0.004057895 -0.0040629977 -9.3047491 0 87178 -9.3047491 -9.3047491 8.1427274e-05 0.00019179602 0.00021139823 -0.00015891242 -9.3047491 0 Loop time of 0.989035 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.30474882038 -9.3047491209 -9.3047491209 Force two-norm initial, final = 0.00634756 9.28292e-07 Force max component initial, final = 0.00449057 5.58937e-07 Final line search alpha, max atom move = 1 5.58937e-07 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93702 | 0.93702 | 0.93702 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 1.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Other | | 0.0395 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87178 -9.304775 -9.304775 -0.047970881 1.6651345 -1.6815102 -0.12753691 -9.304775 0 87200 -9.3047752 -9.3047752 0.0089509072 0.032755763 -0.0082853927 0.0023823512 -9.3047752 0 87300 -9.3047752 -9.3047752 -0.00015093864 0.0001176317 2.7475708e-05 -0.00059792334 -9.3047752 0 87349 -9.3047752 -9.3047752 -3.1592854e-05 -0.00024936947 0.00012052034 3.4070569e-05 -9.3047752 0 Loop time of 0.37141 on 1 procs for 171 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 = -9.30477502672 -9.3047752333 -9.3047752333 Force two-norm initial, final = 0.00626622 7.39439e-07 Force max component initial, final = 0.00444572 6.59274e-07 Final line search alpha, max atom move = 1 6.59274e-07 Iterations, force evaluations = 171 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35159 | 0.35159 | 0.35159 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004616 | 0.004616 | 0.004616 | 0.0 | 1.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.05 Other | | 0.01498 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:03:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 Created orthogonal box = (0 0 0) to (6.44993 3.72387 176.351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.59991 7.44774 9.12158 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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.1230426 -9.1230426 321.09099 -24.949226 -24.949226 1013.1714 -9.1230426 0 100 -9.2685763 -9.2685763 -3.5674301 -2.8144334 -5.062775 -2.825082 -9.2685763 0 200 -9.2694121 -9.2694121 0.78621236 0.75433634 0.82214439 0.78215636 -9.2694121 0 300 -9.2696818 -9.2696818 -1.5153017 -2.0321319 -1.211281 -1.3024921 -9.2696818 0 400 -9.2697329 -9.2697329 -0.015968271 1.0103385 0.34213335 -1.4003767 -9.2697329 0 500 -9.2697504 -9.2697504 0.065999782 0.042528297 0.090738507 0.064732542 -9.2697504 0 600 -9.2879249 -9.2879249 -5.4562906 -10.693287 -8.377904 2.7023191 -9.2879249 0 700 -9.2957292 -9.2957292 9.2061546 13.056114 -7.4166556 21.979005 -9.2957292 0 800 -9.2991362 -9.2991362 -2.3574491 -2.8955941 0.78095495 -4.9577082 -9.2991362 0 900 -9.3005491 -9.3005491 -8.6536193 -12.981785 0.46326703 -13.44234 -9.3005491 0 1000 -9.3015162 -9.3015162 1.2231316 1.5198407 1.263859 0.88569501 -9.3015162 0 1100 -9.3019654 -9.3019654 0.1277923 0.15393101 0.061954585 0.16749129 -9.3019654 0 1200 -9.3026987 -9.3026987 -0.3576288 -1.666622 -0.062738549 0.65647419 -9.3026987 0 1300 -9.3028319 -9.3028319 0.34145891 0.59684311 0.18838012 0.23915351 -9.3028319 0 1400 -9.3031863 -9.3031863 -0.15178514 0.37417064 -0.4698613 -0.35966477 -9.3031863 0 1500 -9.3032529 -9.3032529 0.24313716 -1.303007 -2.0337106 4.066129 -9.3032529 0 1600 -9.3032788 -9.3032788 -0.11964615 -0.0054660307 -0.17758859 -0.17588384 -9.3032788 0 1700 -9.3032797 -9.3032797 0.12008082 0.27804654 0.10471638 -0.022520451 -9.3032797 0 1800 -9.3032863 -9.3032863 0.32371025 0.66085699 0.024289289 0.28598449 -9.3032863 0 1900 -9.3032911 -9.3032911 0.15112917 -0.10270512 0.33791551 0.21817713 -9.3032911 0 2000 -9.3032966 -9.3032966 0.31888525 0.84425071 0.40577238 -0.29336735 -9.3032966 0 2100 -9.303301 -9.303301 0.095643233 -0.022622433 0.038455777 0.27109636 -9.303301 0 2200 -9.3033019 -9.3033019 0.11033389 0.045863632 0.15062613 0.13451189 -9.3033019 0 2300 -9.303302 -9.303302 -0.026557771 0.021020736 -0.051752429 -0.048941619 -9.303302 0 2400 -9.303302 -9.303302 0.001135529 -0.056929051 0.032061221 0.028274417 -9.303302 0 2500 -9.303302 -9.303302 0.044852482 0.031366745 0.08793769 0.015253011 -9.303302 0 2600 -9.303302 -9.303302 -0.0060928148 0.019768664 -0.024495655 -0.013551453 -9.303302 0 2700 -9.3033021 -9.3033021 -0.0072122007 -0.0077298785 -0.0058211141 -0.0080856095 -9.3033021 0 2800 -9.3033021 -9.3033021 0.00033471665 -0.008018717 -0.0075623282 0.016585195 -9.3033021 0 2900 -9.3033021 -9.3033021 -0.0010766329 -0.00050792746 -0.0017015509 -0.0010204202 -9.3033021 0 3000 -9.3033021 -9.3033021 -2.002628e-05 -0.00011257858 5.4783021e-05 -2.2832824e-06 -9.3033021 0 3030 -9.3033021 -9.3033021 0.0001311598 0.00047248684 -0.00017051235 9.1504914e-05 -9.3033021 0 Loop time of 8.15802 on 1 procs for 3030 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 = -9.12304263509 -9.30330206255 -9.30330206255 Force two-norm initial, final = 2.82087 1.38368e-06 Force max component initial, final = 2.67855 1.25209e-06 Final line search alpha, max atom move = 1 1.25209e-06 Iterations, force evaluations = 3030 6045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3271 | 7.3271 | 7.3271 | 0.0 | 89.81 Neigh | 0.40611 | 0.40611 | 0.40611 | 0.0 | 4.98 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 1.53 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2998 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 582 Dangerous builds = 357 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030 -9.1227352 -9.1227352 317.76734 66.720614 -113.16154 999.74295 -9.1227352 0 3100 -9.2644016 -9.2644016 3.5602539 -0.65406755 1.6453085 9.6895206 -9.2644016 0 3200 -9.2659576 -9.2659576 -2.2632524 2.2493637 -0.61451767 -8.4246032 -9.2659576 0 3300 -9.2701339 -9.2701339 0.22446674 29.829703 -0.01883734 -29.137466 -9.2701339 0 3400 -9.2945162 -9.2945162 1.3245981 2.3228562 1.0302133 0.62072474 -9.2945162 0 3500 -9.2997231 -9.2997231 -17.419174 -5.2953419 -42.000634 -4.9615471 -9.2997231 0 3600 -9.3032646 -9.3032646 13.554183 5.470226 24.891227 10.301096 -9.3032646 0 3700 -9.3043272 -9.3043272 -7.7550969 -15.265214 5.736431 -13.736508 -9.3043272 0 3800 -9.3051258 -9.3051258 0.14041259 0.14223686 0.38381471 -0.10481379 -9.3051258 0 3900 -9.30523 -9.30523 -3.3474783 -8.7948873 3.3034881 -4.5510357 -9.30523 0 4000 -9.3053447 -9.3053447 -0.4629137 -0.66343951 0.39763557 -1.1229372 -9.3053447 0 4100 -9.3054029 -9.3054029 1.4646846 3.1914146 1.3843449 -0.18170556 -9.3054029 0 4200 -9.3054334 -9.3054334 0.041937421 0.1892876 0.69772447 -0.76119981 -9.3054334 0 4300 -9.3054565 -9.3054565 1.1968172 -1.353974 0.13111138 4.8133142 -9.3054565 0 4400 -9.3054701 -9.3054701 -0.01994233 -0.0030642834 -0.018708437 -0.038054269 -9.3054701 0 4500 -9.3054703 -9.3054703 -0.00089050857 -0.03298482 -0.0077288249 0.038042119 -9.3054703 0 4600 -9.3054704 -9.3054704 0.0056366333 0.00455151 0.007903439 0.0044549511 -9.3054704 0 4700 -9.3054704 -9.3054704 0.0056194134 0.0037152821 -0.0066283469 0.019771305 -9.3054704 0 4800 -9.3054704 -9.3054704 0.00034956116 -0.0044924221 0.0040293995 0.0015117061 -9.3054704 0 4900 -9.3054704 -9.3054704 -0.00031139348 -0.0058160254 0.010419008 -0.0055371635 -9.3054704 0 5000 -9.3054704 -9.3054704 -1.1606996e-05 7.6754017e-05 -2.4700415e-05 -8.6874589e-05 -9.3054704 0 5057 -9.3054704 -9.3054704 4.3673717e-05 -0.00013200074 0.00025646964 6.5522464e-06 -9.3054704 0 Loop time of 5.16892 on 1 procs for 2027 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12273523039 -9.30547044904 -9.30547044904 Force two-norm initial, final = 2.80216 7.79651e-07 Force max component initial, final = 2.64343 6.79553e-07 Final line search alpha, max atom move = 1 6.79553e-07 Iterations, force evaluations = 2027 4040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6398 | 4.6398 | 4.6398 | 0.0 | 89.76 Neigh | 0.24355 | 0.24355 | 0.24355 | 0.0 | 4.71 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 1.94 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1848 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 529 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -9.2829755 -9.2829755 41.530502 -49.842785 65.573575 108.86072 -9.2829755 0 5100 -9.287964 -9.287964 3.5869109 10.842211 5.8220092 -5.9034878 -9.287964 0 5200 -9.2881783 -9.2881783 -0.15803872 -0.099197576 -0.072411896 -0.30250668 -9.2881783 0 5300 -9.2881836 -9.2881836 0.066895758 -0.048001186 0.16674701 0.081941452 -9.2881836 0 5400 -9.2881839 -9.2881839 -0.0095440863 -0.07562747 0.15077003 -0.10377482 -9.2881839 0 5500 -9.288184 -9.288184 0.035573742 0.011392167 0.10633259 -0.011003526 -9.288184 0 5600 -9.288184 -9.288184 -8.9873811e-05 -3.4243652e-05 -0.00026410374 2.872596e-05 -9.288184 0 5676 -9.288184 -9.288184 -1.2300203e-05 -9.2301899e-06 -2.3635848e-05 -4.0345708e-06 -9.288184 0 Loop time of 2.43357 on 1 procs for 619 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 = -9.28297552335 -9.28818398379 -9.28818398379 Force two-norm initial, final = 0.367006 8.13496e-08 Force max component initial, final = 0.287803 6.2514e-08 Final line search alpha, max atom move = 1 6.2514e-08 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.282 | 2.282 | 2.282 | 0.0 | 93.77 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 1.18 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 0.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.102 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -9.2881793 -9.2881793 0.00013834972 0.0063499137 0.00063439608 -0.0065692606 -9.2881793 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -9.2881793 -9.2881793 0.00013834972 0.0063499137 0.00063439608 -0.0065692606 -9.2881793 0 5700 -9.2881793 -9.2881793 -0.0003073326 -0.00070111294 -0.00076094983 0.00054006496 -9.2881793 0 5800 -9.2881793 -9.2881793 -2.9883937e-05 -4.4233983e-05 -3.404896e-05 -1.1368869e-05 -9.2881793 0 5872 -9.2881793 -9.2881793 3.180081e-06 3.5216855e-05 2.1807618e-05 -4.748423e-05 -9.2881793 0 Loop time of 0.896388 on 1 procs for 196 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28817934019 -9.28817934026 -9.28817934026 Force two-norm initial, final = 2.5405e-05 1.69298e-07 Force max component initial, final = 1.73882e-05 1.25687e-07 Final line search alpha, max atom move = 1 1.25687e-07 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87329 | 0.87329 | 0.87329 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054321 | 0.0054321 | 0.0054321 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Other | | 0.01745 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5872 -9.2881802 -9.2881802 -0.01087451 0.013877857 -0.010620041 -0.035881347 -9.2881802 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5872 -9.2881802 -9.2881802 -0.01087451 0.013877857 -0.010620041 -0.035881347 -9.2881802 0 5900 -9.2881802 -9.2881802 9.9698152e-06 -4.3151424e-05 3.3455642e-05 3.9605227e-05 -9.2881802 0 5934 -9.2881802 -9.2881802 2.5365661e-06 -0.00040131311 1.7155328e-05 0.00039176748 -9.2881802 0 Loop time of 0.27935 on 1 procs for 62 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28818022923 -9.28818023014 -9.28818023014 Force two-norm initial, final = 0.000108537 1.51609e-06 Force max component initial, final = 9.49747e-05 1.06224e-06 Final line search alpha, max atom move = 1 1.06224e-06 Iterations, force evaluations = 62 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Other | | 0.005252 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -9.2881791 -9.2881791 0.0068212907 -0.008259506 0.0067524373 0.021970941 -9.2881791 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -9.2881791 -9.2881791 0.0068212907 -0.008259506 0.0067524373 0.021970941 -9.2881791 0 6000 -9.2881791 -9.2881791 0.0002109984 0.00034779547 3.917675e-05 0.00024602299 -9.2881791 0 6100 -9.2881791 -9.2881791 -3.7216424e-05 -7.9540827e-05 0.00019683978 -0.00022894823 -9.2881791 0 6164 -9.2881791 -9.2881791 1.0877913e-05 4.1026228e-05 -2.0206614e-05 1.1814126e-05 -9.2881791 0 Loop time of 0.974393 on 1 procs for 230 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28817909334 -9.28817909365 -9.28817909365 Force two-norm initial, final = 6.63147e-05 1.28033e-07 Force max component initial, final = 5.81551e-05 1.08593e-07 Final line search alpha, max atom move = 1 1.08593e-07 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94929 | 0.94929 | 0.94929 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059021 | 0.0059021 | 0.0059021 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Other | | 0.01894 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6164 -9.2881793 -9.2881793 0.0040723805 -0.0059456214 0.0038893297 0.014273433 -9.2881793 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6164 -9.2881793 -9.2881793 0.0040723805 -0.0059456214 0.0038893297 0.014273433 -9.2881793 0 6200 -9.2881793 -9.2881793 -0.0014209103 -0.001752778 -0.0026894361 0.00017948324 -9.2881793 0 6300 -9.2881793 -9.2881793 1.0937554e-05 -2.5053675e-06 2.6240644e-05 9.0773857e-06 -9.2881793 0 6362 -9.2881793 -9.2881793 -1.3008155e-06 7.5771015e-07 -3.5593511e-06 -1.1008054e-06 -9.2881793 0 Loop time of 0.86067 on 1 procs for 198 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28817934011 -9.28817934026 -9.28817934026 Force two-norm initial, final = 4.34377e-05 1.43559e-08 Force max component initial, final = 3.77805e-05 9.42129e-09 Final line search alpha, max atom move = 1 9.42129e-09 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82184 | 0.82184 | 0.82184 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Other | | 0.01707 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6362 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6362 -9.288179 -9.288179 -0.0016871905 0.0027599974 -0.0016049204 -0.0062166485 -9.288179 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6362 -9.288179 -9.288179 -0.0016871905 0.0027599974 -0.0016049204 -0.0062166485 -9.288179 0 6391 -9.288179 -9.288179 -4.5339551e-07 1.6145681e-05 -3.4586555e-05 1.7080688e-05 -9.288179 0 Loop time of 0.165733 on 1 procs for 29 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28817904402 -9.28817904405 -9.28817904405 Force two-norm initial, final = 1.90616e-05 2.596e-07 Force max component initial, final = 1.64549e-05 9.15475e-08 Final line search alpha, max atom move = 0.5 4.57738e-08 Iterations, force evaluations = 29 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16204 | 0.16204 | 0.16204 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.02 Other | | 0.002799 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6391 -9.2881791 -9.2881791 -0.0023756242 0.0032431601 -0.0023422543 -0.0080277784 -9.2881791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6391 -9.2881791 -9.2881791 -0.0023756242 0.0032431601 -0.0023422543 -0.0080277784 -9.2881791 0 6400 -9.2881791 -9.2881791 0.00059132575 0.0007080414 0.0003920901 0.00067384574 -9.2881791 0 6483 -9.2881791 -9.2881791 -0.00057816252 -0.00093525426 -0.0002908386 -0.00050839469 -9.2881791 0 Loop time of 0.397939 on 1 procs for 92 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.2881790936 -9.28817909365 -9.28817909365 Force two-norm initial, final = 2.44044e-05 2.93557e-06 Force max component initial, final = 2.12488e-05 2.47553e-06 Final line search alpha, max atom move = 1 2.47553e-06 Iterations, force evaluations = 92 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36311 | 0.36311 | 0.36311 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 0.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Other | | 0.0322 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6483 -9.288179 -9.288179 0.00069565498 -0.0026073012 0.00095137154 0.0037428946 -9.288179 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6483 -9.288179 -9.288179 0.00069565498 -0.0026073012 0.00095137154 0.0037428946 -9.288179 0 6500 -9.288179 -9.288179 7.1770187e-05 4.6032561e-05 -6.0865935e-05 0.00023014394 -9.288179 0 6565 -9.288179 -9.288179 -2.9327238e-05 0.00016671514 -0.00023410398 -2.0592871e-05 -9.288179 0 Loop time of 0.17891 on 1 procs for 82 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28817902561 -9.28817902562 -9.28817902562 Force two-norm initial, final = 1.26907e-05 7.64449e-07 Force max component initial, final = 9.90711e-06 6.19652e-07 Final line search alpha, max atom move = 1 6.19652e-07 Iterations, force evaluations = 82 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16957 | 0.16957 | 0.16957 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 1.23 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Other | | 0.007041 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6565 -9.288179 -9.288179 0.0010721658 -0.0013883752 0.00083151448 0.0037733581 -9.288179 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6565 -9.288179 -9.288179 0.0010721658 -0.0013883752 0.00083151448 0.0037733581 -9.288179 0 6600 -9.288179 -9.288179 3.1839185e-05 -0.0001050975 0.00014771082 5.290424e-05 -9.288179 0 6647 -9.288179 -9.288179 -2.6245107e-06 -4.6051374e-06 -4.6418287e-06 1.373434e-06 -9.288179 0 Loop time of 0.163779 on 1 procs for 82 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28817904404 -9.28817904405 -9.28817904405 Force two-norm initial, final = 1.11996e-05 2.15995e-08 Force max component initial, final = 9.98774e-06 1.22865e-08 Final line search alpha, max atom move = 1 1.22865e-08 Iterations, force evaluations = 82 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1549 | 0.1549 | 0.1549 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 1.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.05 Other | | 0.006699 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6647 -9.288179 -9.288179 -0.00053181541 0.00075830772 -0.00051536041 -0.0018383935 -9.288179 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6647 -9.288179 -9.288179 -0.00053181541 0.00075830772 -0.00051536041 -0.0018383935 -9.288179 0 6652 -9.288179 -9.288179 -4.2793373e-06 -2.5334079e-06 -4.9459187e-06 -5.3586853e-06 -9.288179 0 Loop time of 0.011389 on 1 procs for 5 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28817902403 -9.28817902403 -9.28817902403 Force two-norm initial, final = 5.59541e-06 4.07446e-07 Force max component initial, final = 4.86606e-06 1.43461e-07 Final line search alpha, max atom move = 0.5 7.17307e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010801 | 0.010801 | 0.010801 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.03 Other | | 0.0004215 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -9.288179 -9.288179 -0.00057654833 0.00078961444 -0.00055980766 -0.0019594518 -9.288179 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -9.288179 -9.288179 -0.00057654833 0.00078961444 -0.00055980766 -0.0019594518 -9.288179 0 6681 -9.288179 -9.288179 9.5099758e-07 -1.0233678e-06 2.359798e-06 1.5165625e-06 -9.288179 0 Loop time of 0.051851 on 1 procs for 29 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 = -9.28817902562 -9.28817902562 -9.28817902562 Force two-norm initial, final = 5.96275e-06 1.1282e-07 Force max component initial, final = 5.18649e-06 2.26489e-08 Final line search alpha, max atom move = 0.5 1.13244e-08 Iterations, force evaluations = 29 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049165 | 0.049165 | 0.049165 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Other | | 0.002022 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 Created orthogonal box = (0 0 0) to (6.44993 3.72387 176.351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.59991 7.44774 9.12158 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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.1230426 -9.1230426 321.09099 -24.949226 -24.949226 1013.1714 -9.1230426 0 100 -9.2685763 -9.2685763 -3.5674301 -2.8144334 -5.062775 -2.825082 -9.2685763 0 200 -9.2694121 -9.2694121 0.78621236 0.75433634 0.82214439 0.78215636 -9.2694121 0 300 -9.2696818 -9.2696818 -1.5153017 -2.0321319 -1.211281 -1.3024921 -9.2696818 0 400 -9.2697329 -9.2697329 -0.015968271 1.0103385 0.34213335 -1.4003767 -9.2697329 0 500 -9.2697504 -9.2697504 0.065999782 0.042528297 0.090738507 0.064732542 -9.2697504 0 600 -9.2879249 -9.2879249 -5.4562906 -10.693287 -8.377904 2.7023191 -9.2879249 0 700 -9.2957292 -9.2957292 9.2061546 13.056114 -7.4166556 21.979005 -9.2957292 0 800 -9.2991362 -9.2991362 -2.3574491 -2.8955941 0.78095495 -4.9577082 -9.2991362 0 900 -9.3005491 -9.3005491 -8.6536193 -12.981785 0.46326703 -13.44234 -9.3005491 0 1000 -9.3015162 -9.3015162 1.2231316 1.5198407 1.263859 0.88569501 -9.3015162 0 1100 -9.3019654 -9.3019654 0.1277923 0.15393101 0.061954585 0.16749129 -9.3019654 0 1200 -9.3026987 -9.3026987 -0.3576288 -1.666622 -0.062738549 0.65647419 -9.3026987 0 1300 -9.3028319 -9.3028319 0.34145891 0.59684311 0.18838012 0.23915351 -9.3028319 0 1400 -9.3031863 -9.3031863 -0.15178514 0.37417064 -0.4698613 -0.35966477 -9.3031863 0 1500 -9.3032529 -9.3032529 0.24313716 -1.303007 -2.0337106 4.066129 -9.3032529 0 1600 -9.3032788 -9.3032788 -0.11964615 -0.0054660307 -0.17758859 -0.17588384 -9.3032788 0 1700 -9.3032797 -9.3032797 0.12008082 0.27804654 0.10471638 -0.022520451 -9.3032797 0 1800 -9.3032863 -9.3032863 0.32371025 0.66085699 0.024289289 0.28598449 -9.3032863 0 1900 -9.3032911 -9.3032911 0.15112917 -0.10270512 0.33791551 0.21817713 -9.3032911 0 2000 -9.3032966 -9.3032966 0.31888525 0.84425071 0.40577238 -0.29336735 -9.3032966 0 2100 -9.303301 -9.303301 0.095643233 -0.022622433 0.038455777 0.27109636 -9.303301 0 2200 -9.3033019 -9.3033019 0.11033389 0.045863632 0.15062613 0.13451189 -9.3033019 0 2300 -9.303302 -9.303302 -0.026557771 0.021020736 -0.051752429 -0.048941619 -9.303302 0 2400 -9.303302 -9.303302 0.001135529 -0.056929051 0.032061221 0.028274417 -9.303302 0 2500 -9.303302 -9.303302 0.044852482 0.031366745 0.08793769 0.015253011 -9.303302 0 2600 -9.303302 -9.303302 -0.0060928148 0.019768664 -0.024495655 -0.013551453 -9.303302 0 2700 -9.3033021 -9.3033021 -0.0072122007 -0.0077298785 -0.0058211141 -0.0080856095 -9.3033021 0 2800 -9.3033021 -9.3033021 0.00033471665 -0.008018717 -0.0075623282 0.016585195 -9.3033021 0 2900 -9.3033021 -9.3033021 -0.0010766329 -0.00050792746 -0.0017015509 -0.0010204202 -9.3033021 0 3000 -9.3033021 -9.3033021 -2.002628e-05 -0.00011257858 5.4783021e-05 -2.2832824e-06 -9.3033021 0 3030 -9.3033021 -9.3033021 0.0001311598 0.00047248684 -0.00017051235 9.1504914e-05 -9.3033021 0 Loop time of 8.14409 on 1 procs for 3030 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12304263509 -9.30330206255 -9.30330206255 Force two-norm initial, final = 2.82087 1.38368e-06 Force max component initial, final = 2.67855 1.25209e-06 Final line search alpha, max atom move = 1 1.25209e-06 Iterations, force evaluations = 3030 6045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3358 | 7.3358 | 7.3358 | 0.0 | 90.08 Neigh | 0.35247 | 0.35247 | 0.35247 | 0.0 | 4.33 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 1.68 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3182 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 582 Dangerous builds = 357 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030 -9.1227352 -9.1227352 317.76734 66.720614 -113.16154 999.74295 -9.1227352 0 3100 -9.2644016 -9.2644016 3.5602539 -0.65406755 1.6453085 9.6895206 -9.2644016 0 3200 -9.2659576 -9.2659576 -2.2632524 2.2493637 -0.61451767 -8.4246032 -9.2659576 0 3300 -9.2701339 -9.2701339 0.22446674 29.829703 -0.01883734 -29.137466 -9.2701339 0 3400 -9.2945162 -9.2945162 1.3245981 2.3228562 1.0302133 0.62072474 -9.2945162 0 3500 -9.2997231 -9.2997231 -17.419174 -5.2953419 -42.000634 -4.9615471 -9.2997231 0 3600 -9.3032646 -9.3032646 13.554183 5.470226 24.891227 10.301096 -9.3032646 0 3700 -9.3043272 -9.3043272 -7.7550969 -15.265214 5.736431 -13.736508 -9.3043272 0 3800 -9.3051258 -9.3051258 0.14041259 0.14223686 0.38381471 -0.10481379 -9.3051258 0 3900 -9.30523 -9.30523 -3.3474783 -8.7948873 3.3034881 -4.5510357 -9.30523 0 4000 -9.3053447 -9.3053447 -0.4629137 -0.66343951 0.39763557 -1.1229372 -9.3053447 0 4100 -9.3054029 -9.3054029 1.4646846 3.1914146 1.3843449 -0.18170556 -9.3054029 0 4200 -9.3054334 -9.3054334 0.041937421 0.1892876 0.69772447 -0.76119981 -9.3054334 0 4300 -9.3054565 -9.3054565 1.1968172 -1.353974 0.13111138 4.8133142 -9.3054565 0 4400 -9.3054701 -9.3054701 -0.01994233 -0.0030642834 -0.018708437 -0.038054269 -9.3054701 0 4500 -9.3054703 -9.3054703 -0.00089050857 -0.03298482 -0.0077288249 0.038042119 -9.3054703 0 4600 -9.3054704 -9.3054704 0.0056366333 0.00455151 0.007903439 0.0044549511 -9.3054704 0 4700 -9.3054704 -9.3054704 0.0056194134 0.0037152821 -0.0066283469 0.019771305 -9.3054704 0 4800 -9.3054704 -9.3054704 0.00034956116 -0.0044924221 0.0040293995 0.0015117061 -9.3054704 0 4900 -9.3054704 -9.3054704 -0.00031139348 -0.0058160254 0.010419008 -0.0055371635 -9.3054704 0 5000 -9.3054704 -9.3054704 -1.1606996e-05 7.6754017e-05 -2.4700415e-05 -8.6874589e-05 -9.3054704 0 5057 -9.3054704 -9.3054704 4.3673717e-05 -0.00013200074 0.00025646964 6.5522464e-06 -9.3054704 0 Loop time of 4.97624 on 1 procs for 2027 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.12273523039 -9.30547044904 -9.30547044904 Force two-norm initial, final = 2.80216 7.79651e-07 Force max component initial, final = 2.64343 6.79553e-07 Final line search alpha, max atom move = 1 6.79553e-07 Iterations, force evaluations = 2027 4040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4665 | 4.4665 | 4.4665 | 0.0 | 89.76 Neigh | 0.25096 | 0.25096 | 0.25096 | 0.0 | 5.04 Comm | 0.075926 | 0.075926 | 0.075926 | 0.0 | 1.53 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1825 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 529 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -9.3048043 -9.3048043 0.83183022 -0.08862723 -0.09041032 2.6745282 -9.3048043 0 5100 -9.3048052 -9.3048052 0.0019016665 0.060670874 -0.033359608 -0.021606267 -9.3048052 0 5200 -9.3048053 -9.3048053 -0.015031705 -0.013480627 -0.012222449 -0.01939204 -9.3048053 0 5300 -9.3048053 -9.3048053 0.0063072886 -0.0035260959 0.011874937 0.010573024 -9.3048053 0 5400 -9.3048053 -9.3048053 -0.00010726885 0.00022209441 -0.00026208421 -0.00028181676 -9.3048053 0 5500 -9.3048053 -9.3048053 1.1301811e-05 -4.8452788e-06 -4.221061e-05 8.0961321e-05 -9.3048053 0 5600 -9.3048053 -9.3048053 9.0021786e-06 3.8215349e-05 -1.0900813e-05 -3.0800008e-07 -9.3048053 0 5663 -9.3048053 -9.3048053 4.5404549e-06 1.2042599e-05 -2.3688631e-06 3.9476285e-06 -9.3048053 0 Loop time of 1.23275 on 1 procs for 606 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.3048043034 -9.30480531796 -9.30480531796 Force two-norm initial, final = 0.00708509 3.41562e-08 Force max component initial, final = 0.00707085 3.18392e-08 Final line search alpha, max atom move = 1 3.18392e-08 Iterations, force evaluations = 606 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 94.61 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 1.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.04 Other | | 0.04964 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5663 -9.2827334 -9.2827334 41.41448 -49.564522 65.330249 108.47771 -9.2827334 0 5700 -9.2876277 -9.2876277 4.3845065 1.8467036 7.0341623 4.2726536 -9.2876277 0 5800 -9.2878756 -9.2878756 0.17933938 0.057649403 0.11634713 0.3640216 -9.2878756 0 5900 -9.2878782 -9.2878782 0.060854209 0.1357364 0.019528813 0.027297414 -9.2878782 0 6000 -9.2878783 -9.2878783 -0.0045052945 -0.00072304599 -0.0074894766 -0.005303361 -9.2878783 0 6100 -9.2878783 -9.2878783 8.117721e-06 -2.4642165e-05 -1.5436118e-05 6.4431446e-05 -9.2878783 0 6200 -9.2878783 -9.2878783 2.1225074e-05 3.0994602e-05 3.4168298e-05 -1.4876766e-06 -9.2878783 0 6300 -9.2878783 -9.2878783 -7.6239692e-06 -9.7166314e-06 -8.4478693e-06 -4.7074069e-06 -9.2878783 0 6330 -9.2878783 -9.2878783 1.2733401e-06 2.438041e-06 2.0729711e-06 -6.9099166e-07 -9.2878783 0 Loop time of 1.44226 on 1 procs for 667 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 = -9.28273340685 -9.28787826739 -9.28787826739 Force two-norm initial, final = 0.365605 9.07063e-09 Force max component initial, final = 0.286799 6.46011e-09 Final line search alpha, max atom move = 1 6.46011e-09 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3453 | 1.3453 | 1.3453 | 0.0 | 93.28 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 1.45 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 1.32 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.04 Other | | 0.05621 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -9.28787 -9.28787 0.01650843 -0.011197838 0.01691568 0.043807448 -9.28787 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -9.28787 -9.28787 0.01650843 -0.011197838 0.01691568 0.043807448 -9.28787 0 6400 -9.28787 -9.28787 -0.00013241004 0.0014831714 0.00087628244 -0.002756684 -9.28787 0 6500 -9.28787 -9.28787 3.4873453e-05 3.7073028e-05 1.3975193e-05 5.3572136e-05 -9.28787 0 6536 -9.28787 -9.28787 3.2228659e-07 -1.0233179e-05 -3.8395709e-06 1.503961e-05 -9.28787 0 Loop time of 0.427014 on 1 procs for 206 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 = -9.2878699854 -9.2878699865 -9.2878699865 Force two-norm initial, final = 0.000130421 4.94097e-08 Force max component initial, final = 0.000115955 3.98088e-08 Final line search alpha, max atom move = 1 3.98088e-08 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40484 | 0.40484 | 0.40484 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005249 | 0.005249 | 0.005249 | 0.0 | 1.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.04 Other | | 0.01673 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6536 -9.2878672 -9.2878672 0.0054755152 -0.0037238634 0.0056057563 0.014544653 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6536 -9.2878672 -9.2878672 0.0054755152 -0.0037238634 0.0056057563 0.014544653 -9.2878672 0 6600 -9.2878672 -9.2878672 -4.3705321e-05 -0.00026971617 -3.7376593e-05 0.0001759768 -9.2878672 0 6700 -9.2878672 -9.2878672 0.00013528625 0.00020969092 8.0682632e-05 0.00011548521 -9.2878672 0 6723 -9.2878672 -9.2878672 1.9336745e-05 2.6249635e-05 -1.898664e-05 5.074724e-05 -9.2878672 0 Loop time of 0.508914 on 1 procs for 187 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28786723929 -9.28786723941 -9.28786723941 Force two-norm initial, final = 4.33244e-05 1.65166e-07 Force max component initial, final = 3.84987e-05 1.34325e-07 Final line search alpha, max atom move = 1 1.34325e-07 Iterations, force evaluations = 187 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48798 | 0.48798 | 0.48798 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049062 | 0.0049062 | 0.0049062 | 0.0 | 0.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Other | | 0.0158 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6723 -9.28787 -9.28787 -0.0055371894 0.0037972629 -0.0057110683 -0.014697763 -9.28787 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6723 -9.28787 -9.28787 -0.0055371894 0.0037972629 -0.0057110683 -0.014697763 -9.28787 0 6741 -9.28787 -9.28787 6.5669723e-06 2.1706807e-05 -1.4411056e-05 1.2405166e-05 -9.28787 0 Loop time of 0.0454929 on 1 procs for 18 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 = -9.28787002663 -9.28787002675 -9.28787002675 Force two-norm initial, final = 4.38491e-05 8.51831e-07 Force max component initial, final = 3.8904e-05 2.89372e-07 Final line search alpha, max atom move = 0.5 1.44686e-07 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04319 | 0.04319 | 0.04319 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.001751 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6741 -9.2878679 -9.2878679 0.0041639882 -0.0027995517 0.0042446028 0.011046913 -9.2878679 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6741 -9.2878679 -9.2878679 0.0041639882 -0.0027995517 0.0042446028 0.011046913 -9.2878679 0 6800 -9.2878679 -9.2878679 3.4125063e-05 0.00011548811 1.1001727e-05 -2.4114648e-05 -9.2878679 0 6900 -9.2878679 -9.2878679 -8.3838179e-07 5.1520786e-06 -3.9440181e-06 -3.7232059e-06 -9.2878679 0 7000 -9.2878679 -9.2878679 -9.4439945e-08 -3.8919827e-07 3.6219985e-07 -2.5632142e-07 -9.2878679 0 7001 -9.2878679 -9.2878679 -1.5670949e-06 -1.7395452e-06 -2.4431648e-06 -5.1857461e-07 -9.2878679 0 Loop time of 0.511176 on 1 procs for 260 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 = -9.28786794122 -9.28786794129 -9.28786794129 Force two-norm initial, final = 3.28567e-05 8.08467e-09 Force max component initial, final = 2.92404e-05 6.46689e-09 Final line search alpha, max atom move = 1 6.46689e-09 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48432 | 0.48432 | 0.48432 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064063 | 0.0064063 | 0.0064063 | 0.0 | 1.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.04 Other | | 0.02018 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7001 -9.2878672 -9.2878672 0.0013978829 -0.00095174676 0.0014310363 0.0037143593 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7001 -9.2878672 -9.2878672 0.0013978829 -0.00095174676 0.0014310363 0.0037143593 -9.2878672 0 7029 -9.2878672 -9.2878672 6.3461097e-07 -2.6940459e-05 -1.9040606e-05 4.7884897e-05 -9.2878672 0 Loop time of 0.0493441 on 1 procs for 28 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2878672394 -9.28786723941 -9.28786723941 Force two-norm initial, final = 1.10894e-05 1.97793e-07 Force max component initial, final = 9.83166e-06 1.26748e-07 Final line search alpha, max atom move = 0.5 6.33741e-08 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046689 | 0.046689 | 0.046689 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001992 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7029 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7029 -9.2878679 -9.2878679 -0.0013578954 0.00089419483 -0.0014109757 -0.0035569054 -9.2878679 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7029 -9.2878679 -9.2878679 -0.0013578954 0.00089419483 -0.0014109757 -0.0035569054 -9.2878679 0 7057 -9.2878679 -9.2878679 5.8422732e-07 -6.7108277e-06 -6.075186e-06 1.4538696e-05 -9.2878679 0 Loop time of 0.0576301 on 1 procs for 28 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 = -9.28786792115 -9.28786792116 -9.28786792116 Force two-norm initial, final = 1.06567e-05 8.11301e-08 Force max component initial, final = 9.41489e-06 3.8483e-08 Final line search alpha, max atom move = 0.5 1.92415e-08 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054585 | 0.054585 | 0.054585 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.002298 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7057 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7057 -9.2878674 -9.2878674 0.0010246095 -0.00070118115 0.0010430866 0.002731923 -9.2878674 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7057 -9.2878674 -9.2878674 0.0010246095 -0.00070118115 0.0010430866 0.002731923 -9.2878674 0 7077 -9.2878674 -9.2878674 3.0177153e-05 1.9272016e-05 1.762075e-05 5.3638691e-05 -9.2878674 0 Loop time of 0.039012 on 1 procs for 20 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786740733 -9.28786740733 -9.28786740733 Force two-norm initial, final = 8.13238e-06 2.08149e-07 Force max component initial, final = 7.23122e-06 1.41978e-07 Final line search alpha, max atom move = 0.5 7.0989e-08 Iterations, force evaluations = 20 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03701 | 0.03701 | 0.03701 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.05 Other | | 0.0015 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7077 -9.2878672 -9.2878672 0.00036470438 -0.00020740701 0.00036042155 0.00094109859 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7077 -9.2878672 -9.2878672 0.00036470438 -0.00020740701 0.00036042155 0.00094109859 -9.2878672 0 7094 -9.2878672 -9.2878672 -1.9013234e-06 -9.3360004e-06 -1.4853184e-06 5.1173487e-06 -9.2878672 0 Loop time of 0.0297019 on 1 procs for 17 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786723941 -9.28786723941 -9.28786723941 Force two-norm initial, final = 2.80977e-06 1.23848e-07 Force max component initial, final = 2.49102e-06 3.29017e-08 Final line search alpha, max atom move = 0.5 1.64509e-08 Iterations, force evaluations = 17 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028143 | 0.028143 | 0.028143 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.04 Other | | 0.00116 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7094 -9.2878674 -9.2878674 -0.00035687237 0.0002317696 -0.00036503797 -0.00093734875 -9.2878674 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7094 -9.2878674 -9.2878674 -0.00035687237 0.0002317696 -0.00036503797 -0.00093734875 -9.2878674 0 7099 -9.2878674 -9.2878674 -2.8758378e-06 -2.0136057e-06 -3.4489135e-06 -3.1649941e-06 -9.2878674 0 Loop time of 0.00953603 on 1 procs for 5 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.2878674174 -9.2878674174 -9.2878674174 Force two-norm initial, final = 2.81537e-06 2.45555e-07 Force max component initial, final = 2.4811e-06 7.52068e-08 Final line search alpha, max atom move = 0.5 3.76034e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090668 | 0.0090668 | 0.0090668 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.06 Other | | 0.0003431 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -9.2878673 -9.2878673 0.00026079758 -0.00018103981 0.00026662253 0.00069681002 -9.2878673 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -9.2878673 -9.2878673 0.00026079758 -0.00018103981 0.00026662253 0.00069681002 -9.2878673 0 7100 -9.2878673 -9.2878673 -0.00014907185 -0.00025178605 -0.00011115768 -8.4271819e-05 -9.2878673 0 7118 -9.2878673 -9.2878673 -1.1960242e-05 -1.1110173e-05 -1.1462243e-05 -1.3308311e-05 -9.2878673 0 Loop time of 0.0321538 on 1 procs for 19 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 = -9.28786728517 -9.28786728517 -9.28786728517 Force two-norm initial, final = 2.10512e-06 8.46585e-08 Force max component initial, final = 1.84441e-06 3.52262e-08 Final line search alpha, max atom move = 0.5 1.76131e-08 Iterations, force evaluations = 19 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030459 | 0.030459 | 0.030459 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 1.29 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.001255 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7118 -9.2878672 -9.2878672 7.9338664e-05 -7.3189826e-05 8.202068e-05 0.00022918514 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7118 -9.2878672 -9.2878672 7.9338664e-05 -7.3189826e-05 8.202068e-05 0.00022918514 -9.2878672 0 7123 -9.2878672 -9.2878672 -6.9367541e-08 -3.8823042e-07 4.9430518e-07 -3.1417739e-07 -9.2878672 0 Loop time of 0.0124869 on 1 procs for 5 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 = -9.28786723941 -9.28786723941 -9.28786723941 Force two-norm initial, final = 7.22304e-07 1.17861e-07 Force max component initial, final = 6.06638e-07 3.48042e-08 Final line search alpha, max atom move = 0.5 1.74021e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011917 | 0.011917 | 0.011917 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.04 Other | | 0.000416 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -9.2878673 -9.2878673 -8.1145112e-05 5.4478139e-05 -8.2610971e-05 -0.00021530251 -9.2878673 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -9.2878673 -9.2878673 -8.1145112e-05 5.4478139e-05 -8.2610971e-05 -0.00021530251 -9.2878673 0 7148 -9.2878673 -9.2878673 5.9792372e-06 1.0128357e-05 1.1550878e-05 -3.7415239e-06 -9.2878673 0 Loop time of 0.0439651 on 1 procs for 25 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 = -9.28786728013 -9.28786728013 -9.28786728013 Force two-norm initial, final = 6.90337e-07 6.17773e-08 Force max component initial, final = 5.69891e-07 3.05744e-08 Final line search alpha, max atom move = 0.5 1.52872e-08 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041669 | 0.041669 | 0.041669 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.001707 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7148 -9.2878672 -9.2878672 6.8064043e-05 -3.192302e-05 7.5177211e-05 0.00016093794 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7148 -9.2878672 -9.2878672 6.8064043e-05 -3.192302e-05 7.5177211e-05 0.00016093794 -9.2878672 0 7162 -9.2878672 -9.2878672 4.8939394e-06 8.8904061e-06 7.3015806e-06 -1.5101685e-06 -9.2878672 0 Loop time of 0.0290921 on 1 procs for 14 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.28786724896 -9.28786724896 -9.28786724896 Force two-norm initial, final = 5.01425e-07 4.98366e-08 Force max component initial, final = 4.25992e-07 2.35323e-08 Final line search alpha, max atom move = 1 2.35323e-08 Iterations, force evaluations = 14 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027599 | 0.027599 | 0.027599 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.03 Other | | 0.001127 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7162 -9.2878672 -9.2878672 2.3885063e-05 -3.9244573e-06 2.6780821e-05 4.8798824e-05 -9.2878672 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7162 -9.2878672 -9.2878672 2.3885063e-05 -3.9244573e-06 2.6780821e-05 4.8798824e-05 -9.2878672 0 7167 -9.2878672 -9.2878672 -1.1051949e-09 -1.8116495e-07 3.4373123e-07 -1.6588186e-07 -9.2878672 0 Loop time of 0.0130072 on 1 procs for 5 steps with 116 atoms 123.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786723941 -9.28786723941 -9.28786723941 Force two-norm initial, final = 1.85042e-07 3.90422e-08 Force max component initial, final = 1.29167e-07 1.12748e-08 Final line search alpha, max atom move = 0.5 5.63742e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012338 | 0.012338 | 0.012338 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.02 Other | | 0.0004947 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7167 -9.2878673 -9.2878673 -2.4103646e-05 1.6240473e-05 -2.432406e-05 -6.4227351e-05 -9.2878673 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7167 -9.2878673 -9.2878673 -2.4103646e-05 1.6240473e-05 -2.432406e-05 -6.4227351e-05 -9.2878673 0 7187 -9.2878673 -9.2878673 4.0151621e-08 8.7474685e-06 -6.1810709e-06 -2.4459427e-06 -9.2878673 0 Loop time of 0.0388401 on 1 procs for 20 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786725148 -9.28786725148 -9.28786725148 Force two-norm initial, final = 2.23702e-07 3.77601e-08 Force max component initial, final = 1.70005e-07 2.3154e-08 Final line search alpha, max atom move = 0.5 1.1577e-08 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036838 | 0.036838 | 0.036838 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.03 Other | | 0.001498 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7187 -9.2878672 -9.2878672 1.7478146e-05 -3.1178958e-06 1.1671233e-05 4.3881103e-05 -9.2878672 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7187 -9.2878672 -9.2878672 1.7478146e-05 -3.1178958e-06 1.1671233e-05 4.3881103e-05 -9.2878672 0 7197 -9.2878672 -9.2878672 1.3869281e-08 1.2833439e-07 7.0556607e-06 -7.1423872e-06 -9.2878672 0 Loop time of 0.0297449 on 1 procs for 10 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786724274 -9.28786724274 -9.28786724274 Force two-norm initial, final = 1.31948e-07 3.92853e-08 Force max component initial, final = 1.1615e-07 1.89054e-08 Final line search alpha, max atom move = 0.5 9.45271e-09 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028292 | 0.028292 | 0.028292 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.03 Other | | 0.001096 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7197 -9.2878672 -9.2878672 6.6784483e-06 -4.427903e-06 1.3871205e-05 1.0592043e-05 -9.2878672 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7197 -9.2878672 -9.2878672 6.6784483e-06 -4.427903e-06 1.3871205e-05 1.0592043e-05 -9.2878672 0 7200 -9.2878672 -9.2878672 -4.4312732e-06 -2.5452869e-05 -0.00010688273 0.00011904178 -9.2878672 0 7208 -9.2878672 -9.2878672 1.8805622e-06 -9.5268552e-07 -2.4662261e-07 6.8409947e-06 -9.2878672 0 Loop time of 0.0219281 on 1 procs for 11 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.28786723941 -9.28786723941 -9.28786723941 Force two-norm initial, final = 8.74715e-08 3.42831e-08 Force max component initial, final = 3.67162e-08 1.81077e-08 Final line search alpha, max atom move = 0.5 9.05383e-09 Iterations, force evaluations = 11 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020747 | 0.020747 | 0.020747 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 1.21 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Other | | 0.0008898 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 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 ***********************************************************