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